Extended Third Millennium Thermodynamic Database for Combustion and Air-Pollution Use with updates from Active Thermochemical Tables. Database Initiated and Built since 1972 by Alexander Burcat Aerospace Engineering, Technion-IIT Haifa Israel DEDICATED TO THE MEMORY OF WILLIAM (BILL) C. GARDINER (1933-2000), PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF TEXAS, AUSTIN TX. FIRST PUBLISHER OF THIS DATABASE. MAY HE REST IN PEACE. Database Authors: Elke Goos Alexander Burcat and Branko Ruscic Species were last added on 5 October 2016 Discard Previous Versions. This file was checked by Egil Jahnsen (Norway) for errors and compatibility to automatic devices. Last check: July 16 2016 This database is provided free of charge for non commercial use, on condition that proper quotation will be included in the pertinent publications. IT IS STRICTLY FORBIDDEN TO INCLUDE THIS DATABASE AS IS OR PARTS OF IT IN ANY COMMERCIAL DATABASE, SOFTWARE, FIRMWARE OR HARDWARE AND ANY OTHER TYPE OF COMMERCIAL USE WITHOUT WRITTEN PERMISSION FROM THE AUTHORS. The latest print quotation to be made to this database is: Alexander Burcat and Branko Ruscic "Third Millennium Ideal Gas and Condensed Phase Thermochemical Database for Combustion with updates from Active Thermochemical Tables" ANL-05/20 and TAE 960 Technion-IIT, Aerospace Engineering, and Argonne National Laboratory, Chemistry Division, September 2005. or Elke Goos, Alexander Burcat and Branko Ruscic Extended Third Millenium Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables ;date. mirrored at ;date. Portions of this work were supported by the U.S. Department of Energy, Division of Chemical Sciences, Geosciences and Biosciences of the Office of Basic Energy Sciences, and by the Mathematical, Information, and Computational Science Division of the Office of Advanced Scientific Computing Research, under Contract No. W-31-109-ENG-38. This work has benefited from the from the support and effort of the team members of the Collaboratory for Multi-Scale Chemical Science (CMCS), sponsored by the U.S. Department of Energy's Division of Mathematical, Information, and Computational Sciences of the Office of Advanced Scientific Computing Research. Portions of this research are also related to the effort of a Task Group of the International Union of Pure and Applied Chemistry (2003-024-1-100). The following species were added after the archival of the 2014 version on 31 December 2014: PbTe,Te(s,liq),Te(g),Te+,Te-,W+,W-,Tc+,PbH,PtO2,C8H8O2,C9H10O2,C10H16,C4H6O, C4H10O2,C5H8O4x2,C9H11NO2,C5H10N2O3,C5H9NO4,C8H14,C6H10,C5H8,C6H11+,C6H11-, C5H10O3,C3H6O3,C7H12,Cl2+,Cl2-,C8H18O,C10H18,S2O,S2O-,HSO+,HSO-,C2H3O2,CHO3, *C2H4OOH,C3H6Ox2,ArH+,SOH+,C2HO3,C3H9O+x2,CH3O+,CHOHtriplet,CH2OO+,H2CO-,CNO+, CHCLO,CDCLO,CH2OH-,C6H6O2,N2H4-,N3H-,NCL3,NCL2H,NBr3,C6H12O6(cr),NBr2H, C6H10O5(cr),NCLH2,NBrH2,CH3NO2-,C2H2O triplet,CF2 triplet,C6H5+ triplet, C triplet,H2CN+ triplet,CO2 triplet,C5H6O2,C3H8O2,C4H10O2,C5H4O2,C6H12O6, C11H22O2,C4H6,C10H22O4,C6H14O3,C6H14O,C3H6(NO2)2x2,C4H9NO2,C2N6O3,MgB2x2,C5H8-2, AlB2x2,C10H6,NaOHx4,NaCNx2,NaOH+,NeH+,HeH+,ArH,NeH,o-C6H6N2O2,p-C6H6N2O2,CD5N, DN3,C4H6Ox3,DCN,CD3CCD,(CH3)2CHO*,(CH3)2CHOOH,(CH3)2COO*,PBr+,DI,TI,SO2+,SCL2-, SSO+,S2O+,NH3-,HCN-,C21H12,C4H10O4,C4H6N4O12,XeF4,XeH+,Si(CH3)4,(CH3)3SiH, Si(CH3)3,Si(CH3)4+,(C2H5)2SiH2,(C2H5)2SiH2+,KrF2,PH4+,CCL+,CCL-,C2HF+,C2H3NH2, HNO4,HNO4+,gama-C10H16,alfa-C10H16,C6N4,CD3F,SO3-,CD3CL,NON-,CH3CHtriplet,FCO+, CH3Cquartet,HCNH+,C11H20O2x2,C5H4O2,CH2=CO triplet,CH2NH2-,CH3OH+,HS-CH2-CN, CO2quartet,COO+,COO-,CO-,C12H25,C11H23,NNCC-,COC+doublet,COCsinglet,C6(OH)6, C8H18,C8H17,Cr+,Cr2,CrCl3,CrCl4,CrCl3(S),CrCl2,DN=C=O,D2N-CD=O,CrCl5,CCl4(L), C6H12x2,C10H16,C6H10(L),C6H12(L),C7H14(L),ND2NO2,H2S-,CH2O2(L),C8H10(L), C2H4O2(L),C3H6O(L),C3D6O,C6H6N2x2,C6H12N2,CaO(S,L,G)x4,CAO+,HCCCH+,HCCCH-, (C(CH-CH)-,HCCCHcis,C60(cr),PO4---,C70(cr),SO4,SO4-,T2S,SiH4+,PO+,CH3PH2,C2H7+, CH2PH,(CH3)3P,CCl3NO2,PCL3O,(CH3O)3P,(CH3O)2PH=O,(CH3O)2PH=O+,CH3PH2+,CH3PH3x3, CH3PH2-,C2H8Px3,C2H7Px3,(CH3)2PHx2,CH3PF2=O,(CH3O)3P+,(CH3)3P+,(CH3)3P-, (C2H5)2PHx3,(CH3O)3P-,C7H16FO2P,C5H11N2O2P,Cl3P=Ox2,PCL3+,PF3+,C3H7PH2x3, P(CN)3x2,C6H5PH2x3,(CH3O)3P=O,(C2H5)3P+,(C2H5O)3P,P2Hx3,P2H2x3,H2PCH2PH2x2, CH3OPH2x3,PN+,PN-,(C6H5)3P,H2PO4-,HPO4--,P2H4+,P2H4-,HPO4,CLP=Ox3,PF2+,PF3=Ox2, C10H15O3PS2,PCLF+,PCL3-,PCL2+,PH3-,P(CN)3-,PC+,PC-,PO3+,PO3- 303 species The following species were recalculated after the archival of the 2014 version on 31 December 2014: C2H6O+,C6H10O5,HNC,C2H6N2,F2-,NH2O*,NON+,C7H8,SOS-,C4H2,S3-,C10H21-1,C9H19-1, C8H17-1,C7H15-1,C6H13-1,C10H21-2,NO-,C10H22,C2H4O,NH2NO2,C3CL2,C2H3ClN2,C3H2cy, CH2CC,C60,P2H4,PO2,PO2-,PF2,PF2-,PF3,PF5,C4H10FO2P,PBr3,PCLFx2,PCL3O,PCL3,PCL2, PCL2-,PH2+,PH2-,PC, 44 species CODES APPEARING IN THE 'DATE" FIELD and "REF=" fields: A-ARGONNE NAT.LABS. Argonne IL 60349 ATcT A- Branko Ruscic, unpublished results from Active Thermochemical Tables v.1.25 using the Core (Argonne) Thermochemical Network v. 1.049 (May 2005). ATcT B- version 1.110 Core Argonne 30.5.2010 as published on http://atct.anl.gov ATcT C- version 1.112 Core ARGONNE 4.2.2011 Bromine species. ATcT D- version 1.110 Core ARGONNE 30.12.2013 published on http://atct.anl.gov ATcT E- May 2016 Vinyl-alcohol ATcT F- version 1.118 Core ARGONNE 29.10.2015 published on http://atct.anl.gov B-Ihsan Barin database CODA- CODATA Tables D - DLR-German Areospace Center, Stuttgart. EG -Elke Goos DLR-German Aerospace Center, Institute of Combustion Technology, Stuttgart. EJ -Egil Jahnsen, Norvay. F - THERGAS calculations. IU-IUPAC data, calculated by the commitee for revising radical thermochemistry. IVTANTHERMO- J-JANAF tables and date of table. G(L)-NASA Glen (former Lewis) Research -Center. B. McBride's calculations. P- Thermodynamic Research Center [TRC] (Formerly American Petroleum Institute) R-or Rus or TPIS Russian Tables (TSIV/TPIS), Gurvich and date of edition. R&B Ricca and Bauschlicher database 1998 provided in Google. S-Louisiana State University (LSU) Baton-Rouge LA. T- Technion-Israel Inst. Technology Haifa 32000, Israel TT-New HF298 adjusted on old polynomial. THE NUMBER PRECEDING EACH SPECIES IS THE CHEMICAL ABSTRACT (CAS) IDENTIFICATION. 7440-22-4 Ag cr,liq REFERENCE ELEMENT Calculated by S. Gordon HF298=0. kJ REF=CODATA Cox Wagman 1984 Max Lst Sq Error Cp @ 200 K 0.58%. Ag (solid) T 6/12AG 1. 0. 0. 0.S 200.000 1235.080 A 107.86820 1 2.07216824E+00 2.46393729E-03-1.34351116E-06 3.69321107E-10 0.00000000E+00 2 -6.37725170E+02-7.18810718E+00 2.25225065E+00 5.43263008E-03-1.32153990E-05 3 1.50423505E-08-5.94991675E-12-8.23132027E+02-8.86835190E+00 0.00000000E+00 4 Ag (liquid) T 6/12AG 1. 0. 0. 0.L 1235.080 6000.000 A 107.86820 1 4.04091552E+00-3.49297186E-05 1.60169701E-08-2.96225835E-12 1.92332513E-16 2 -4.77718035E+02-1.78491707E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 7440-22-4 Ag (gas) Calculated by B McBride HF298=284.9+/-0.8 REF=CODATA Cox Wagman 1984 Max Lst Sq Error Cp @ 5400 K 0.16% Ag g10/97AG 1. 0. 0. 0.G 200.000 6000.000 A 107.86820 1 2.49722745E+00-5.96378605E-07 7.16732589E-09-4.57774728E-12 7.79345485E-16 2 3.35216939E+04 6.58031521E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 3.35200237E+04 6.56281935E+00 3.42653987E+04 4 14701-21-4 Ag+ cation Calculated by B McBride according to Moore 1971. HF298=1022.09 kJ REF=B. McBride Max Lst Sq Error Cp @ 1200 K ***9.8%*** Ag+ g10/97AG 1.E -1. 0. 0.G 298.150 6000.000 B 107.86765 1 9.72687035E+00-4.01472180E-03 7.47796464E-07-1.76595533E-11-4.14279861E-15 2 1.17714726E+05-3.91847888E+01 1.67072904E-01 2.30034783E-02-8.05675031E-05 3 1.14647031E-07-5.08119362E-11 1.22365909E+05 1.49717871E+01 1.22928919E+05 4 N/A Ag- anion Calculated by B McBride HF298=153.08 kJ REF=B.McBride {HF298=159. +/-11. kJ REF=Bolodeau et al Phys. B Atom Mol. Opt Phys 31,(1998),3885} Ag- g10/97AG 1.E 1. 0. 0.G 298.150 6000.000 C 107.86875 1 2.50067694E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 1.76654697E+04 5.86586664E+00 2.50067694E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 1.76654697E+04 5.86586664E+00 1.84110465E+04 4 13863-88-2 AgN3 (Solid) Silver Azide HF298(solid)=310.3 kJ REF=Gray & Waddington Proc Roy Soc London A 235(1956),106 HF298(solid)=279.5 kJ REF=Pradiok Patnaik A Comprehensive Guide to hazardous Properties of Chem. Substances, Wiley 2007 132259-10-0 AIR calculated from ingredients %N2=78.084 %O2=20.9476 %Ar=0.9365 %CO2=0.0319 This format is not capable of automatic formula calculation for this species!!! See New NASA Polynomials REF=McBride & Gordon NASA RP-1271 1992 Sructure for automatic formula calculation should be: N 1.56O 0.42AR 0.01C 0.00 Max Lst Sq Error Cp @ 2500 K 0.19% AIR L 9/95 WARNING! 0.G 200.000 6000.000 B 28.96518 1 3.08792717E+00 1.24597184E-03-4.23718945E-07 6.74774789E-11-3.97076972E-15 2 -9.95262755E+02 5.95960930E+00 3.56839620E+00-6.78729429E-04 1.55371476E-06 3 -3.29937060E-12-4.66395387E-13-1.06234659E+03 3.71582965E+00-1.50965000E+01 4 7429-90-5 AL(cr) Aluminum REFERENCE ELEMENT based on CODATA 89 taken from B. Mrom B. McBride's table in the NASA database. Max Lst Sq Error Cp @ 1800 K 0.05% AL(cr) REF ELEME T 3/10AL 1. 0. 0. 0.S 200.000 933.610 B 26.98154 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.01032822E+00 1.20775640E-02-2.62098556E-05 3 2.64295083E-08-9.01946533E-12-6.54447545E+02-5.00441242E+00 0.00000000E+00 4 AL(L) REF ELEME T 3/10AL 1. 0. 0. 0.L 933.610 6000.000 B 26.98154 1 3.83089866E+00-2.09027129E-05 1.04271684E-08-2.04841051E-12 1.39565517E-16 2 -9.97961566E+01-1.75914374E+01 3.82018990E+00-1.67563330E-06 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-9.57094068E+01-1.75321254E+01 0.00000000E+00 4 7429-90-5 Al Aluminum Atomic levels from 9 up JANAF 83 HF298=330.0 REF=Cox CODATA 1989 {HF298=329.7+/-4.2 KJ REF=JANAF 83} Max Lst Sq Error @ 400 K 0.24%. AL g12/97AL 1. 0. 0. 0.G 200.000 6000.000 B 26.98154 1 2.53152311E+00-4.16002811E-05 2.40955537E-08-7.15420953E-12 8.68511135E-16 2 3.89410793E+04 5.39170504E+00 3.11146855E+00-3.57363458E-03 8.02692389E-06 3 -7.89637203E-09 2.83934686E-12 3.88641504E+04 2.83632371E+00 3.96896510E+04 4 12041-50-8 AlB2 (cr) Aluminum Boride From Barin's 1989 table. HF298=-150.996 kJ Max Lst Sq Error Cp @ 500 K 0.29%. AlB2 (cr) T10/15AL 1.B 2. 0. 0.S 298.150 1300.000 C 48.60354 1 3.39901617E+00 9.31632398E-03-4.49474072E-06 1.18155112E-09 0.00000000E+00 2 -1.95414672E+04-1.77999219E+01-3.37206697E+00 4.86717911E-02-8.64112411E-05 3 7.48292677E-08-2.43156002E-11-1.86914266E+04 1.21055076E+01-1.81605410E+04 4 12041-50-8 AlB2 Aluminum Boride SIGMA=2. STATWT=2 IA=2.2199 IB=7.033 IC=9.2530 Nu=1055,560,512 HF298=139.395+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.19%. AlB2 T10/15AL 1.B 2. 0. 0.G 200.000 6000.000 B 48.60354 1 6.13040972E+00 8.97065090E-04-3.52808974E-07 6.03941466E-11-3.76295143E-15 2 9.82861282E+04-5.08273461E+00 2.50361380E+00 1.43640744E-02-2.00479096E-05 3 1.34043472E-08-3.49282890E-12 9.91062779E+04 1.27751071E+01 1.00338887E+05 4 22359-97-3 AlBr Calculated from Tables of Gurvich 1996 by B. McBride. HF298=14.325 kJ Max Lst Sq Error Cp @ 400 K 0.17% ALBr tpis96AL 1.BR 1. 0. 0.G 200.000 6000.000 C 106.88554 1 4.27049988E+00 4.36579644E-04-2.12408564E-07 5.09687277E-11-3.43793664E-15 2 4.28891831E+02 4.35441731E+00 3.11722183E+00 7.35326751E-03-1.54704181E-05 3 1.47356363E-08-5.19350578E-12 5.76675804E+02 9.43592452E+00 1.72289347E+03 4 136684-48-5 AlBr2 T0=0. SIGMA=2 STATWT=2 IAIBIC=48000. Nu=360,95,490 T0=10000. SIGMA=2 STATWT=2 HF298=-140.662 kJ REF=Gurvich 1996 All data are estimated. Max Lst Sq Error Cp @ 1200 K ALBr2 tpis96AL 1.BR 2. 0. 0.G 200.000 6000.000 D 186.78954 1 6.96885372E+00-1.38678690E-04 1.17498060E-07-1.81461517E-11 7.58692438E-16 2 -1.90771376E+04-2.32398012E+00 3.84878093E+00 1.59362693E-02-3.29104470E-05 3 3.07543714E-08-1.06986890E-11-1.85384636E+04 1.20850997E+01-1.69176686E+04 4 7727-15-3 AlBr3 SIGMA=6 STATWT=1 IAIBIC=1900000. Nu=228,176,503(2),93(2) HF298=-410.477 kJ HF0=-387.1+/-5.1 kJ REF=Gurvich 1996 Max Lst Sq Error Cp @ 400 K 0.21% ALBr3 tpis96AL 1.BR 3. 0. 0.G 200.000 6000.000 B 266.69354 1 9.62728244E+00 3.93065960E-04-1.56632732E-07 2.70430694E-11-1.69491718E-15 2 -5.23474596E+04-1.33343068E+01 5.15802123E+00 2.42628704E-02-4.98302034E-05 3 4.64069271E-08-1.61085515E-11-5.16288434E+04 7.07198963E+00-4.93687137E+04 4 13595-81-8 AlCl Calculated from Gurvich's table by B. McBride. HF0=-51.2+/-3 kJ HF298=-51.007 kJ REF=Gurvich 1996 {HF298=-49.79+/-5.6 kJ REF=Allendorf et al JPC A 106,(2002),2629 corrected} Max Lst Sq Error Cp @ 700 K & 6000 K 0.13% ALCL tpis96AL 1.CL 1. 0. 0.G 200.000 6000.000 C 62.43424 1 4.25183896E+00 4.15726751E-04-1.87099326E-07 4.08714375E-11-2.38212319E-15 2 -7.43950011E+03 3.02182739E+00 2.82485909E+00 8.15239470E-03-1.61816976E-05 3 1.47784964E-08-5.05509694E-12-7.22318475E+03 9.49032333E+00-6.13475033E+03 4 56648-54-5 AlCl+ ion T0=0 We=570. WeXe=2.00 Be=0.2618 ALPHAE=0.0015 STATWT=2 T0=10000. STATWT=4. HF0=204.5 kcal HF298=861.849 kJ REF=JANAF 76 Max Lst Sq Error Cp @ 1300 K 0.40%. ALCL+ j 6/76AL 1.CL 1.E -1. 0.G 298.150 6000.000 B 62.43369 1 4.75028617E+00-5.93934576E-04 3.93094445E-07-6.69688993E-11 3.55482845E-15 2 1.02152275E+05 7.67304671E-01 2.85348379E+00 6.76352898E-03-1.15905220E-05 3 9.33937162E-09-2.87983039E-12 1.02589976E+05 1.00896955E+01 1.03656055E+05 4 16603-84-2 AlCl2 T0=0 SIGMA=2 STATWT=2 IAIBIC=5400. Nu=460,130,562 T0=15300. SIGMA=2 STATWT=2 HF0=-240.+/-40. kJ HF298=-240.87 kJ REF=Gurvich 96 All data are estimated {HF298=-219.2+/-9. kJ REF=Allendorf/Sandia} Max Lst Sq Error Cp @ 700 K 0.17%. ALCL2 tpis96AL 1.CL 2. 0. 0.G 200.000 6000.000 D 97.88694 1 6.66350979E+00 3.83627444E-04-1.79798786E-07 3.92861344E-11-2.82682051E-15 2 -3.10548577E+04-3.35088553E+00 3.34487106E+00 1.72432074E-02-3.38885644E-05 3 3.05759592E-08-1.03716755E-11-3.04901522E+04 1.19815827E+01-2.89703485E+04 4 7446-70-0 AlCl3 SIGMA=6 STATWT=1 IAIBIC=109500. Nu=375,214,616(2),148(2) HF0=-582.768 +/-5. kJ HF298=-584.679 kJ REF=Gurvich 96 {HF298=-592.0+/-18.4 kJ REF=Allendorf/Sandia} Max Lst Sq Error Cp @ 700 K 0.19%. ALCL3 tpis96AL 1.CL 3. 0. 0.G 200.000 6000.000 B 133.33964 1 9.42290880E+00 6.05941078E-04-2.40836213E-07 4.15099036E-11-2.59854605E-15 2 -7.33009248E+04-1.65605801E+01 3.82819248E+00 2.86463835E-02-5.57743348E-05 3 5.00465757E-08-1.69198918E-11-7.23330713E+04 9.37362604E+00-7.03203031E+04 4 13595-82-9 ALF Calculated from Gurvich's 96 table. HF0=-264.+/-3. kJ HF298=-264.06 kJ REF=Gurvich 96 {HF298=-262.8+/-7. kJ REF=Allendorf/Sandia} Max Lst Sq Error Cp @ 400 K 0.400 K 0.19%. ALF tpis96AL 1.F 1. 0. 0.G 200.000 6000.000 C 45.97994 1 4.13314261E+00 4.54970185E-04-1.67977415E-07 2.93497104E-11-1.31791837E-15 2 -3.30850208E+04 2.02275631E+00 2.99393603E+00 3.47657547E-03-1.81050089E-06 3 -1.43530549E-09 1.22346205E-12-3.27879013E+04 7.87379640E+00-3.17589907E+04 4 60172-47-6 AlF+ ion We=925. WeXe=5.5 Be=0.587 ALPHAE=0.005 STATWT=2 T0=0 STATWT=4 T0=5000. STATWT=2 T0=20000. STATWT=4 T0=33000. HF0=164.+/-6 kcal HF298=692.2 kJ REF=JANAF 76 All data are estimated Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.90% ALF+ j 6/76AL 1.F 1.E -1. 0.G 298.150 6000.000 D 45.97939 1 3.06883454E+00 1.88081157E-03-5.19127588E-07 5.25733084E-11-1.39703647E-15 2 8.23551316E+04 8.62862579E+00 2.75221305E+00 4.62968636E-03-5.00474738E-06 3 2.29948734E-09-1.94944573E-13 8.22695033E+04 9.60912018E+00 8.32560862E+04 4 13569-23-8 ALF2 T0=0 SIGMA=2 STATWT=2 IAIBIC=310. Nu=800,230,930 T0=21600. SIGMA=2 STATWT=2 HF0=-630.+/-30. kJ HF298=-631.76 kJ REF=Gurvich 96 All data are estimated {HF298=-623.+/-15. kJ REF=Allendorf/Sandia} Max Lst Sq Error Cp @ 400 K 0.22%. ALF2 tpis96AL 1.F 2. 0. 0.G 200.000 6000.000 D 64.97834 1 6.18419842E+00 8.63881063E-04-3.51168192E-07 6.19864475E-11-3.84447195E-15 2 -7.80411754E+04-4.03483147E+00 3.57716224E+00 7.97773315E-03-5.28828848E-06 3 -1.45089934E-09 1.93934570E-12-7.73557751E+04 9.34714227E+00-7.59833322E+04 4 12758-11-1 AlF2- ion SIGMA=2 STATWT=1 IAIBIC=320. Nu=850,300,900 HF0=-845.+/-20. kJ HF298=-853.2 kJ REF=Gurvich 96 All data are estimated Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.19%. ALF2- tpis96AL 1.F 2.E 1. 0.G 298.150 6000.000 D 64.97889 1 6.15769175E+00 8.69536562E-04-3.42067174E-07 5.85603823E-11-3.64875974E-15 2 -1.04676355E+05-4.82335318E+00 2.73622232E+00 1.33202145E-02-1.82282633E-05 3 1.20393359E-08-3.12743672E-12-1.03888596E+05 1.20910956E+01-1.02619479E+05 4 7784-18-1 AlF3 SIGMA=6 STATWT=1. IAIBIC=3980. Nu=690,297,935(2),263(2) HF0=-1205.543 +/-3.1 kJ HF298=-1209.277 kJ REF=Gurvich 96 {HF298=-1201.2+/-29. kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300 K 0.20% ALF3 tpis96AL 1.F 3. 0. 0.G 200.000 6000.000 B 83.97675 1 8.72584103E+00 1.31746988E-03-5.18840416E-07 8.88892985E-11-5.54145857E-15 2 -1.48384759E+05-1.74908058E+01 3.10960734E+00 2.22464635E-02-3.11755490E-05 3 2.08482703E-08-5.42097390E-12-1.47120878E+05 1.01381871E+01-1.45441756E+05 4 13967-22-1 AlH Calculated from Gurvich's 96 table. HF0=249.356 kJ HF298=249.250 kJ REF=Gurvich 96 {HF298=259.4+/-20 KJ REF=JANAF 63; HF298=247.7+/-8.5 kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 6000 K ***1.43%*** ALH tpis96AL 1.H 1. 0. 0.G 200.000 6000.000 C 27.98948 1 3.72478578E+00 6.32386825E-04-1.99391646E-07 6.60158703E-11-7.21970753E-15 2 2.87183821E+04 9.31030764E-01 3.76320123E+00-2.70563006E-03 8.64901458E-06 3 -8.03343301E-09 2.54342437E-12 2.89142397E+04 1.64163525E+00 2.99777200E+04 4 14457-65-9 AlH2 T0=0. SIGMA=2 STATWT=2 IAIBIC=0.11 Nu=1900,850,2000 T0=10000. SIGMA=2 STATWT=2 HF0=279.691+/-20. kJ HF298=276.77 kJ REF=Gurvich 96 {HF298=268.2+/-7.5 kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300 K 0.61%. ALH2 tpis96AL 1.H 2. 0. 0.G 200.000 6000.000 D 28.99742 1 4.20321491E+00 2.48970278E-03-8.65811719E-07 1.44801835E-10-9.17041830E-15 2 3.17523133E+04 6.17096798E-01 3.90104892E+00-3.77499788E-04 7.94189970E-06 3 -7.98141793E-09 2.47870649E-12 3.20861563E+04 3.25450304E+00 3.32880390E+04 4 7784-21-6 AlH3(a) solid alpha, hexagonal Polynomial calculated from Gurvich 96 table. HF298=11.4 kJ Max Lst Sq Error Cp @ 400 K 0.04%. ALH3(a) tpis96AL 1.H 3. 0. 0.S 200.000 500.000 C 30.00536 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 5.30117889E+00-6.46962489E-02 4.25045632E-04 3 -9.15194010E-07 6.70242408E-10-2.33902643E+03-1.94324790E+01-1.37109703E+03 4 7784-21-6 AlH3 SIGMA=6 STATWT=1 IAIBIC=0.51 Nu=1900,700,2000(2),1000(2) HF298=128.9 +/-20. kJ REF=Gurvich 96 {HF298=129.3+/-7.5 kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300 K 0.62%. ALH3 tpis96AL 1.H 3. 0. 0.G 200.000 6000.000 D 30.00536 1 4.77952816E+00 5.04053806E-03-1.90509863E-06 3.17881627E-10-1.94638230E-14 2 1.35169049E+04-4.58490499E+00 3.56061877E+00 6.20469167E-04 1.79093902E-05 3 -2.20570753E-08 8.17998251E-12 1.42948690E+04 3.75630461E+00 1.55025468E+04 4 14457-64-8 AlO Calculated from Gurvich's 96 table by B. McBride. HF298=67.32+/-5 kJ {T0=0 STATWT=2 Be=0.64136 WE=979.23 WEXE=6.97 ALFAE=0.0058 T0=5282. STATWT=4 Be=0.5365 WE=728.5 WEXE=4.15 ALFAE=0.0050 T0=20635.2 STATWT=2 Be=0.60408 WE=870.05 WEXE=3.52 ALFAE=0.00447 T0=33055. STATWT=4 Be=0.60 WE=856. WEXE=6. ALFAE=0.004 T0=30200. STATWT=4 Be=0.565 WE=820. WEXE=5.0 ALFAE=0.004 T0=31600. STATWT=8 Be=0.565 WE=820. WEXE=5.0 ALFAE=0.004 T0=33000. STATWT=4 Be=0.565 WE=820. WEXE=5.0 ALFAE=0.004 T0=34700. STATWT=4 Be=0.565 WE=820. WEXE=5.0 ALFAE=0.004 T0=34900. STATWT=2 Be=0.565 WE=820. WEXE=5.0 ALFAE=0.004 T0=40187. STATWT=2 Be=0.5652 WE=817.5 WEXE=4.8 ALFAE=0.0046 HF298=66.9+/-8 kJ REF=JANAF 79; HF298=83.26+/-11.kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300 K ***1.65%*** ALO tpis96AL 1.O 1. 0. 0.G 200.000 6000.000 D 42.98094 1 2.87812691E+00 1.96920280E-03-3.86303536E-07 7.31791832E-12 2.48454782E-15 2 7.28872515E+03 9.56556843E+00 3.34913178E+00-7.30811097E-05 7.10157373E-06 3 -1.06139198E-08 4.70712402E-12 7.05728468E+03 6.97458001E+00 8.09656925E+03 4 12588-30-6 AlO+ T0=0. STATWT=6 We=710. WeXe=4.0 Be=0.5066 ALPHAE=0.004 T0=2000. STATWT=2 We=710. WeXe=4.0 Be=0.5066 ALPHAE=0.004 T0=3000. STATWT=1 We=820. WeXe=5.0 Be=0.5066 ALPHAE=0.005 T0=12000. STATWT=3 We=870. WeXe=5.0 Be=0.5066 ALPHAE=0.005 T0=20000. STATWT=1 We=870. WeXe=5.0 Be=0.5066 ALPHAE=0.005 HF298=992.993 kJ REF=JANAF 79 all estimated Max Lst Sq Error Cp @ 1300 K 0.26% ALO+ j12/79AL 1.O 1.E -1. 0.G 298.150 6000.000 D 42.98039 1 4.29093661E+00 4.92245916E-04-2.12294045E-07 4.18216651E-11-2.85544866E-15 2 1.18037481E+05 2.98400907E+00 2.93533307E+00 5.29912567E-03-7.43695204E-06 3 5.42615920E-09-1.61381120E-12 1.18373971E+05 9.76159561E+00 1.19428926E+05 4 12758-12-2 AlO- ion STATWT=1 We=1100. WeXe=5.2 Be=0.68 ALPHAE=0.0044 REF=Gurvich 96 HF298=-272.922 kJ REF=B.McBride NASA TP-2002-211556 Thermal Electron Convention Max Lst Sq Error Cp @ 1300 K 0.19%. ALO- g11/97AL 1.O 1.E 1. 0.G 298.150 6000.000 D 42.98149 1 3.91850008E+00 6.17942912E-04-2.29985454E-07 3.92308587E-11-2.43416740E-15 2 -3.41142504E+04 2.77103620E+00 3.09324180E+00 1.66199309E-03 1.61563353E-06 3 -3.65358763E-09 1.62597343E-12-3.38287005E+04 7.32869634E+00-3.28247585E+04 4 20768-67-6 AlOH SIGMA=1 STATWT=1 IB=5.7 NU=810,430(2),3790 HF0=-190. kJ HF298=-192.76 kJ REF=Gurvich 96 {HF298=-179.9+/- 13. kJ REF=JANAF 67; HF298=-179.0+/-8.5 kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 700 K 0.10%. ALOH tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 D 43.98888 1 5.32035107E+00 1.53749698E-03-4.62221050E-07 6.51648148E-11-3.51601741E-15 2 -2.48827925E+04-4.10769440E+00 1.88637866E+00 1.91500884E-02-3.44896279E-05 3 2.93417132E-08-9.43127661E-12-2.43462318E+04 1.16125493E+01-2.31838282E+04 4 91571-48-1 HAlO Aluminum Hydride Oxide SIGMA=1 STATWT=1 IB=5.2 Nu=1900,1050,500(2) HF0=5+/-50. kJ HF298=1.82 kJ REF=Gurvich 96 {HF298= -4.6+/-15. kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300 K 0.38% HALO tpis96AL 1.O 1.H 1. 0.G 200.000 6000.000 D 43.98888 1 5.39296829E+00 2.07444172E-03-7.93598994E-07 1.33476243E-10-8.21776869E-15 2 -1.68881278E+03-5.37967648E+00 2.23703733E+00 1.33495496E-02-1.81530597E-05 3 1.36093635E-08-4.24382120E-12-9.05799979E+02 1.03922832E+01 2.19028421E+02 4 11092-32-3 AlO2 ALUMINUM OXIDE T0=0 SIGMA=2 STATWT=4 IB=15.4 Nu=625,70(2),918 T0=17465. SIGMA=2 STATWT=4 HF298=-38.658+/-20. kJ REF=Gurvich 96 {HF298=-86.19+/-32 KJ REF=JANAF 79} Max Lst Sq Error Cp @ 400 K 0.14%. ALO2 tpis96AL 1.O 2. 0. 0.G 200.000 6000.000 C 58.98034 1 6.82788443E+00 7.33105641E-04-3.13759379E-07 5.96366292E-11-3.91258986E-15 2 -6.86225611E+03-7.06432998E+00 4.34294502E+00 8.65076281E-03-8.91492593E-06 3 3.12927133E-09 9.49015044E-14-6.25626126E+03 5.43603439E+00-4.64944681E+03 4 20653-98-9 AlO2- ion SIGMA=2 STATWT=1 IB=14.5 Nu=750,400(2),1000 HF298=-452.57+/-60. kJ REF=Gurvich 96 Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K 0.21% ALO2- tpis96AL 1.O 2.E 1. 0.G 298.150 6000.000 D 58.98089 1 6.51659307E+00 1.01736210E-03-4.00787469E-07 6.86801581E-11-4.28231614E-15 2 -5.66372748E+04-1.03030688E+01 1.83569359E+00 1.94564329E-02-2.94522027E-05 3 2.15157949E-08-6.15815323E-12-5.56231101E+04 1.25075055E+01-5.44316169E+04 4 24623-77-6 AlO2H ALUMINUM HYDROXIDE OXIDE OAlOH SIGMA=1 STATWT=1 IAIBIC=29. NU=3700, 1000,1200,750,380,400 HF0=-350+/-50. kJ HF298=-355.5 kJ REF=Gurvich 96 {HF298=-460+/-63 KJ REF=JANAF 68} max Lst Sq Error Cp @ 6000 K ).20% HALO2 tpis96H 1.AL 1.O 2. 0.G 200.000 6000.000 59.98828 1 6.72666854E+00 2.68102358E-03-9.13402599E-07 1.42409710E-10-8.32520174E-15 2 -4.50977250E+04-8.97898955E+00 2.60717448E+00 1.63507673E-02-1.69042752E-05 3 7.16362780E-09-5.88920373E-13-4.41219974E+04 1.16079026E+01-4.27533975E+04 4 35865-24-8 Al(OH)2 SIGMA=1 STATWT=2 IAIBIC=500. Nu=650,900,3400,250,1050,1150,300(2) HF0=-500+/-50. kJ REF=Gurvich 96 {HF298=-460.to -466.5+/-12.3 kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 6000 K 0.23% AL(OH)2 tpis96AL 1.O 2.H 2. 0.G 200.000 6000.000 D 60.99622 1 7.67252253E+00 4.33904584E-03-1.46690173E-06 2.27015022E-10-1.31860920E-14 2 -6.37362268E+04-1.12469223E+01 3.12169780E+00 2.08985897E-02-2.34949733E-05 3 1.23527678E-08-2.11958634E-12-6.27326416E+04 1.11282357E+01-6.10571964E+04 4 21645-51-2 Al(OH)3 SIGMA=3 STATWT=1 IAIBIC=5500. Nu=3400(3),650,1050,270,300(3),900(2), 280(2),1150(2) HF0=-1000.+/-50. kJ HF298=-1012.7 kJ REF=Gurvich 96 {HF298=-978.2+/-13. kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 6000 K 0.25%. AL(OH)3 tpis96AL 1.O 3.H 3. 0.G 200.000 6000.000 D 78.00356 1 1.07841409E+01 6.73871426E-03-2.29049596E-06 3.55913834E-10-2.07364574E-14 2 -1.25642999E+05-2.79335863E+01 2.86865635E+00 3.70565797E-02-4.65979938E-05 3 2.91953582E-08-6.95506390E-12-1.23940276E+05 1.07009611E+01-1.21795216E+05 4 32752-94-6 Al2 Calculated from Gurvich's 96 original tables by B. McBride. HF298=501.3 +/-20. kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 6000 K ***1.36%*** AL2 tpis96AL 2. 0. 0. 0.G 200.000 6000.000 D 53.96308 1 3.66903452E+00 1.41605532E-03-3.92217530E-07 1.27858107E-11 2.21296398E-15 2 5.92622936E+04 8.28154361E+00 3.89590176E+00 3.61051441E-03-7.95806696E-06 3 8.11722065E-09-2.95769877E-12 5.90260202E+04 6.34136554E+00 6.02923951E+04 4 12004-36-3 Al2O ALUMINUM OXIDE SIGMA=2 STATWT=1 IB=26.5 Nu=480,150(2),1008.5 HF298=-148.6 +/-20. kJ REF=Gurvich 96 {HF298=-145.2+/-17 KJ REF=JANAF 79} Max Lst Sq Error Cp @ 1200 K 0.14%. AL2O tpis96AL 2.O 1. 0. 0.G 200.000 6000.000 C 69.96248 1 6.83557723E+00 6.85036558E-04-2.69320700E-07 4.60912632E-11-2.87128689E-15 2 -2.00793927E+04-9.02360368E+00 4.07405095E+00 1.12981458E-02-1.66855499E-05 3 1.20474407E-08-3.43957451E-12-1.94653414E+04 4.50607534E+00-1.78737275E+04 4 12588-51-1 Al2O+ ion SIGMA=2 STATWT=2 B0=0.104379 Nu=450,140(2),900 REF=JANAF 79 HF298=648.97 kJ REF=B.McBride NASA TP-2002-211556 Thermal Electron Convention Max Lst Sq Error Cp @ 1200 K 0.12%. AL2O+ g 1/01AL 2.O 1.E -1. 0.G 298.150 6000.000 C 69.96193 1 6.94511658E+00 5.75195601E-04-2.26871641E-07 3.89079845E-11-2.42728867E-15 2 7.58300239E+04-8.68734993E+00 4.09438385E+00 1.20464158E-02-1.86847101E-05 3 1.39238227E-08-4.04999103E-12 7.64360434E+04 5.14609920E+00 7.80527353E+04 4 12252-63-0 Al2O2 SIGMA=1 STATWT=1 IB=51.2 NU=1200,940,500,250(2),100(2) HF298=-403.1 +/-40. kJ REF=Gurvich 96 {HF298=-394.6+/- 32 KJ REF=JANAF 79} Max Lst Sq Error Cp @ 1300 K 0.20%. AL2O2 tpis96AL 2.O 2. 0. 0.G 200.000 6000.000 D 85.96188 1 9.14886135E+00 1.38425788E-03-5.42174706E-07 9.25638703E-11-5.75686436E-15 2 -5.15186949E+04-1.84651707E+01 4.83765565E+00 1.67010188E-02-2.23411191E-05 3 1.48421603E-08-3.96196410E-12-5.04957125E+04 2.97081413E+00-4.84809794E+04 4 60195-07-5 Al2O2+ ion SIGMA=4 STATWT=2 IA=8.6079 IB=14.5167 IC=23.1246 Nu=560,370, 320,180,460,600 REF=JANAF 79 HF298=557.4 kJ REF=B.McBride NASA TP-2002-211556 Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K 0.12%. AL2O2+ g 2/01AL 2.O 2.E -1. 0.G 298.150 6000.000 E 85.96133 1 9.34123094E+00 6.94394586E-04-2.76707023E-07 4.77747141E-11-2.99440751E-15 2 6.40422686E+04-1.90332289E+01 3.23329149E+00 2.88492189E-02-5.13168960E-05 3 4.23213274E-08-1.32832429E-11 6.51738538E+04 9.75307024E+00 6.70440994E+04 4 1344-28-1 AL2O3 Alpha Corrundum HF298=-1675.7 kJ REF=CODATA 89 Calc by B.McBride NASA TP-2002-211556 Max Lst Sq Error Cp @ 500 K 0.16%. AL2O3(a) coda89AL 2.O 3. 0. 0.S 200.000 1200.000 B 101.96128 1 2.60994032E+00 3.76023553E-02-4.63474789E-05 2.73301680E-08-6.21672705E-12 2 -2.03702845E+05-1.83258490E+01-8.37648940E+00 1.09323686E-01-2.25731157E-04 3 2.29482917E-07-9.22595951E-11-2.02316511E+05 2.94431298E+01-2.01539237E+05 4 AL2O3(b) coda89AL 2.O 3. 0. 0.S 1200.000 2327.000 B 101.96128 1 1.22306950E+01 3.61303142E-03-1.36449202E-06 5.02558143E-10-6.84618788E-14 2 -2.05837976E+05-6.58728585E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 4 AL2O3(L) coda89AL 2.O 3. 0. 0.C 2327.000 6000.000 B 101.96128 1 1.95922550E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -2.02769330E+05-1.10862203E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.01539237E+05 4 1344-28-1 Al2O3(G) SIGMA=2 STATWT=1 IB=88.9 Nu=1030,400,1100,800,150(2),300(2),70(2) HF298=-546.9 kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1200 K 0.20% AL2O3 tpis96AL 2.O 3. 0. 0.G 200.000 6000.000 C 101.96128 1 1.18224768E+01 1.72547969E-03-6.77407352E-07 1.15824576E-10-7.21083594E-15 2 -6.97100145E+04-3.05568543E+01 5.63487396E+00 2.44276632E-02-3.39723369E-05 3 2.31682578E-08-6.27929522E-12-6.82838850E+04 1.47501030E-02-6.57754372E+04 4 7440-37-1 Ar HF298=0. REF=C.E. Moore "Atomic Energy Levels" NSRDS-NBS 35 (1971) p.211 Max Lst Sq Error 0.% AR REF ELEMENT g 5/97AR 1. 0. 0. 0.G 200.000 6000.000 A 39.94800 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -7.45375000E+02 4.37967491E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-7.45375000E+02 4.37967491E+00 0.00000000E+00 4 14791-69-6 Ar+ HF298=1526.778 kJ HF0=1520.572 kJ REF=C.E. Moore "Atomic Energy Levels" NSRDS-NBS 35 (1971) {HF298=1526.778+/-9.85E-4 kJ REF=ATcT A} Thermal Electron Convention.Max Lst Sq Error Cp @ 1300 K 0.26% Ar+ g 1/99AR 1.E -1. 0. 0.G 298.150 6000.000 A 39.94745 1 2.88112242E+00-1.61448253E-04 1.88408792E-08 1.05317052E-12-2.29902592E-16 2 1.82698356E+05 3.47046630E+00 2.58499602E+00-1.27110792E-03 5.12646199E-06 3 -5.84033673E-09 2.13932496E-12 1.82879208E+05 5.48412539E+00 1.83628188E+05 4 30736-04-0 ArH Radical SIGMA=1 STATWT=2 We=73.4 Be=1.31072 REF=Burcat G3B3 {HF298=214. kJ Bouchaux et al JPC 116(36),(2012),9058} Max Lst Sq Error Cp @ 400 K 0.01%. ArH Radical T11/15AR 1.H 1. 0. 0.G 200.000 6000.000 E 40.95594 1 4.49587046E+00 2.70989159E-03-1.76156276E-09 3.05241459E-13-1.91785069E-17 2 2.40061898E+04 1.84166206E+00 4.41410992E+00 3.20961982E-03-1.14374282E-06 3 1.13668980E-09-4.12390169E-13 2.40171247E+04 2.20200418E+00 2.54677955E+04 4 12254-68-1 ArH+ cation SIGMA=1 STATWT=1 We=2637.6 Be=10.2405 REF=Burcat B3LYP/6-31G(d) HF298=1165.2 kJ Thermal Electron REF=Lias Liebman Levine JPCRD 13,(1984),695 {HF298=1157.69+/-8. kJ REF=Burcat G3B3 Thermal Electron} Max Lst Sq Error Cp @ 6000 K 0.24% ArH+ cation T 4/15AR 1.H 1.E -1. 0.G 298.150 6000.000 E 40.95539 1 2.84790859E+00 1.40715760E-03-4.88979896E-07 7.70013804E-11-4.52405649E-15 2 1.39277512E+05 6.15415562E+00 3.57003961E+00-3.45436990E-04 1.72046662E-08 3 1.46160200E-09-8.64845666E-13 1.39088864E+05 2.41890043E+00 1.40140549E+05 4 7440-42-8 B Boron Solid and Liquid REFERENCE ELEMENT Tables calculated by B. McBride from JANAF 83 Max Lst Sq Error Cp @ 330 K and 700 K 0.35% B(S) J 6/83B 1. 0. 0. 0.S 200.000 2350.000 10.81100 1 1.83494094E+00 1.79198702E-03-7.97879498E-07 2.02764512E-10-1.92028345E-14 2 -7.83202899E+02-1.06433298E+01-1.15931693E+00 1.13777145E-02-1.06985988E-05 3 2.76106443E-09 7.31746996E-13-7.13339210E+01 4.36439895E+00 0.00000000E+00 4 B(L) J 6/83B 1. 0. 0. 0.L 2350.000 6000.000 B 10.81100 1 3.81862551E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 3.36060019E+03-2.07322599E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 7440-42-8 B HF298=565+/-12 kJ REF=Gurvich 96 Max Lst Sq Error @ 6000 K 0.04% B g 5/97B 1. 0. 0. 0.G 200.000 6000.000 B 10.81100 1 2.49778455E+00 2.78534980E-06 3.94721627E-10-1.06041107E-12 2.33487521E-16 2 6.72092681E+04 4.22343763E+00 2.51055089E+00-6.20421035E-05 1.40066279E-07 3 -1.38303008E-10 4.98656349E-14 6.72067425E+04 4.16358201E+00 6.79534934E+04 4 19961-29-6 BBr SIGMA=1 STATWT=1 Be=0.497188 We=689.341 WeXe=3.58504 WeYe=-0.0014457 WeZe=-0.00001788 ALPHAE0.0035773 D0=0.102955E-5 BETA2=-9.E-13 ALPHA2=-1.03E-6 T0=18851.48 STATWT=6 Be=0.51545 We=766.68 WeXe=7.327 WeYe=-0.338505 WeZe=-0.0092919 ALPHAE=0.0035773 D0=0.0957486E-5 BETA2=-10.E-13 ALPHA2=-0.00000096 T0=33935.3 STATWT=2. HF298=240.95+/-12. kJ REF=B. McBride {HF298=234.3 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 400 K 0.09 BBr g 9/98B 1.BR 1. 0. 0.G 200.000 6000.000 B 90.71500 1 4.06596622E+00 6.87896195E-04-3.58771313E-07 8.22912504E-11-5.15003813E-15 2 2.76967194E+04 3.59665066E+00 2.80394190E+00 5.83921724E-03-8.27760543E-06 3 5.47460751E-09-1.36792890E-12 2.79471713E+04 9.66575782E+00 2.89797424E+04 4 66581-66-6 BBr2 Dibromoborane SIGMA=2 STATWT=2 IAIBIC=7700. Nu=720,640,160 T0=10000. SIGMA=2 STATWT=2 HF298=97.829 kJ REF=B.McBride NASA TP-2002-211556 {HF298=62.76 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1300 K 0.22%. BBr2 g 9/98B 1.BR 2. 0. 0.G 200.000 6000.000 B 170.61900 1 6.68876371E+00 1.49409868E-04 4.43989571E-09 1.17461139E-12-4.43575189E-16 2 9.60198376E+03-3.11456588E+00 3.22727346E+00 1.39740570E-02-2.21303152E-05 3 1.65474267E-08-4.77509749E-12 1.03477699E+04 1.37175382E+01 1.17660111E+04 4 10294-33-4 BBr3 Boron Tribromide SIGMA=6 STATWT=1 IAIBIC=725000. Nu=279,378,826(2), 151(2) HF298=-205.3+/-3. kJ REF=Gurvich 96 {HF298=-204.18 kJ REF=JANAF 64 Max Lst Sq Error Cp @ 1200 K 0.15% BBr3 tpis96B 1.BR 3. 0. 0.G 200.000 6000.000 B 250.52300 1 9.12363029E+00 9.11381834E-04-3.60183169E-07 6.18512364E-11-3.86211879E-15 2 -2.76565378E+04-1.37052438E+01 4.10461044E+00 2.20782595E-02-3.62530543E-05 3 2.85251244E-08-8.72212204E-12-2.66288327E+04 1.04362822E+01-2.46917738E+04 4 20583-55-5 BCl SIGMA=1 STATWT=1 BE=0.6912 WE=844.183 WEXE=5.34612 WEYE=0.0144995 WEZE=-0.00001464 ALFAE=0.0065674 D0=0.175419E-5 BETA1=7.19E-08 ALPHA2=0.00001471 T0=20200. STATWT=6 T0=36750.92 STATWT=2 HF298=183.17+/-20 kJ REF=B McBride NASA TP-2002-211556 {HF298=141.4 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 400 K 0.22% BCL g 9/98B 1.CL 1. 0. 0.G 200.000 6000.000 B 46.26370 1 3.96060840E+00 7.88572232E-04-3.93577588E-07 8.74005809E-11-5.82788738E-15 2 2.07562581E+04 2.71464245E+00 3.07845655E+00 2.57184474E-03 5.37063987E-07 3 -3.86056863E-09 2.11037909E-12 2.10003108E+04 7.34667625E+00 2.20305751E+04 4 74930-81-7 BCL+ cation SIGMA=1 STATWT=2 Be=0.68 We=845 WeXe=5 ALPHAE=0.0056 T0=28000. STATWT=4 Be=0.68 We=845 WeXe=5 ALPHAE=0.0056 HF298=295.+/-10. kcal REF=JANAF 98 Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K 0.12% BCL+ j 6/68B 1.CL 1.E -1. 0.G 298.150 6000.000 B 46.26315 1 4.12401984E+00 4.36414184E-04-1.54895042E-07 2.59278088E-11-1.46602884E-15 2 1.47120811E+05 2.54523130E+00 2.68536161E+00 5.53182543E-03-7.19657479E-06 3 4.51432470E-09-1.10493619E-12 1.47457585E+05 9.68829414E+00 1.48448916E+05 4 22395-93-3 BClF SIGMA=1 STATWT=2 IAIBIC=190. NU=1320,830,365 T0=20000. SIGMA=1 STATWT=2 HF0=-280+/-10 kJ REF=Gurvich 96. {HF298=-314+/-29 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1300 K 0.23 kJ BFCL tpis96B 1.F 1.CL 1. 0.G 200.000 6000.000 D 65.26210 1 5.76165330E+00 1.28619826E-03-5.17515101E-07 9.12079695E-11-5.70185549E-15 2 -3.55454499E+04-1.77915806E+00 3.48319665E+00 6.58029375E-03-2.67034147E-06 3 -2.77025009E-09 1.99294374E-12-3.48807968E+04 1.01963386E+01-3.35779340E+04 4 14720-30-0 BCLF2 SIGMA=2 STATWT=1 IAIBIC=3800. Nu=1431,1251,697,609,427,366 HF298=-888.+/-5kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1300K 0.34%. BF2CL tpis96B 1.F 2.CL 1. 0.G 200.000 6000.000 B 84.26051 1 7.73893383E+00 2.29588351E-03-8.94592203E-07 1.52235905E-10-9.44749261E-15 2 -1.09560624E+05-1.24820999E+01 2.17355072E+00 2.14020444E-02-2.74951023E-05 3 1.81053779E-08-4.90285712E-12-1.08191088E+05 1.53952705E+01-1.06801243E+05 4 13842-52-9 BCl2 SIGMA=2 STATWT=2 IAIBIC=880. NU=780,270,850 T0=15300. SIGMA=2 STATWT=2 HF0=-62+/-10 kJ REF=Gurvich 96 {HF298=-79.5+/-12.6 kJ REF=JANAF 72} Max Lst Sq Error Cp @ 200 K 0.20% BCL2 tpis96B 1.CL 2. 0. 0.G 200.000 6000.000 B 81.71640 1 6.26222328E+00 7.90613091E-04-3.38073848E-07 6.61683171E-11-4.49230429E-15 2 -9.39775568E+03-3.69872932E+00 3.15653365E+00 1.11779178E-02-1.28090903E-05 3 5.90336869E-09-6.52291343E-13-8.65845323E+03 1.18190344E+01-7.32231845E+03 4 54310-36-0 BCL2+ Dichlorodiborane cation SIGMA=2 STATWT=1 B0=0.078526 Nu=800,500,150(2) T0=16000. SIGMA=2 STATWT=1 B0=0.078526 Nu=800,500,150(2) T0=35000. SIGMA=2 STATWT=1 B0=0.078526 Nu=800,500,150(2) HF298=672.315+/-20. kJ REF=B McBride NASA TP-2002-211556 Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.13% BCL2+ g 1/01B 1.CL 2.E -1. 0.G 298.150 6000.000 C 81.71585 1 6.97131742E+00 5.84599002E-04-2.57827545E-07 5.15593459E-11-3.49492517E-15 2 7.86329160E+04-9.17656801E+00 3.78496240E+00 1.41161616E-02-2.31271819E-05 3 1.79679964E-08-5.39578522E-12 7.92759567E+04 6.11303420E+00 8.08604959E+04 4 14720-31-1 BCL2F DichloroFluoro Borane SIGMA=2 STATWT=1 IAIBIC=12400. Nu=1321,1001, 566,529,338,271 HF298=-643.+/-5. kJ REF=Gurvich 96. Max Lst Sq. Error Cp @ 1200 K 0.28%. BFCL2 tpis96B 1.F 1.CL 2. 0.G 200.000 6000.000 B 100.71480 1 8.26039261E+00 1.78022592E-03-6.96912138E-07 1.18953078E-10-7.39720747E-15 2 -8.01821539E+04-1.37080355E+01 2.52953441E+00 2.34730145E-02-3.43411634E-05 3 2.52332335E-08-7.43935675E-12-7.88751178E+04 1.44952306E+01-7.73346836E+04 4 10294-34-5 BCl3 Boron Trichloride SIGMA=6 STATWT=1 IAIBIC=38050. NU=962.1(2),471,458.78, 256(2) HF298=-404.5+/-1.3 kJ REF=Gurvich 96 {HF298=-403.0+/-2.1 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1200 K 0.21% BCL3 tpis96B 1.CL 3. 0. 0.G 200.000 6000.000 B 117.16910 1 8.73621943E+00 1.30784587E-03-5.15359583E-07 8.83319544E-11-5.50852265E-15 2 -5.15844567E+04-1.59840186E+01 2.71699988E+00 2.56360798E-02-4.02411247E-05 3 3.06760610E-08-9.17648685E-12-5.03001690E+04 1.32267605E+01-4.86498904E+04 4 13768-60-0 BF SIGMA=1 STATWT=1 BE=1.535113 We=1410.3 WeXe=11.985 WeYe=0.0590165 WeZe=-1.7726E-4 ALPHAE=0.020148 D0=0.77478E-5 BETA2=-1.9E-12 ALPHA2=5.62E-5 T0=29144.3 STATWT=6 T0=51157.94 STATWT=2 HF0=-110.+/-10 kJ REF=Gurvich 96 {HF298=-115.9+/-13.8 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1300 K 0.22%. BF g10/97B 1.F 1. 0. 0.G 200.000 6000.000 C 29.80940 1 3.63349517E+00 9.08616476E-04-3.32423811E-07 5.40751733E-11-2.91779867E-15 2 -1.40708272E+04 2.95282892E+00 3.77734584E+00-3.27993792E-03 1.19678620E-05 3 -1.28568520E-08 4.65242726E-12-1.39238331E+04 3.13736130E+00-1.28608762E+04 4 13842-55-2 BF2 SIGMA=2 STATWT=2 IAIBIC=43. NU=1350,1200,480 HF0=-500.+/-10 kJ REF=Gurvich 96 {HF298=-589.9+/-13 kJ REF=JANAF 72} Max Lst Sq Error Cp @ 1300 K 0.32% BF2 tpis96B 1.F 2. 0. 0.G 200.000 6000.000 C 48.80781 1 5.39650008E+00 1.61732946E-03-6.27470630E-07 1.06464845E-10-6.59319570E-15 2 -6.19721588E+04-2.00244548E+00 3.76865982E+00 2.06633332E-03 8.29846306E-06 3 -1.31414580E-08 5.49423236E-12-6.13323161E+04 7.37107388E+00-6.00669076E+04 4 12355-90-7 BF2+ Bifluoro Boron cation SIGMA=2 STATWT=1 B0=0.258528 Nu=1550,900,370(2) T0=25000. SIGMA=2 STATWT=1 B0=0.258528 Nu=1550,900,370(2) HF298=322.6+/-2.5 kJ REF=JANAF 70 Thermal Electron Convention.Max Lst Sq Error Cp @ 1300 K 0.29%. BF2+ j12/70B 1.F 2.E -1. 0.G 298.150 6000.000 C 48.80726 1 5.92460904E+00 1.59314819E-03-6.20914251E-07 1.05543287E-10-6.46137616E-15 2 3.67541791E+04-7.61355970E+00 3.05094377E+00 1.05591297E-02-1.16172347E-05 3 6.50464686E-09-1.50156075E-12 3.75095377E+04 7.00993580E+00 3.87980049E+04 4 26202-31-3 BF2- BifluoroBoron anion SIGMA=2 STATWT=1 IAIBIC=45. Nu=1200,1150,600 HF0=-728.+/-14 kJ REF=Gurvich 96 Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.32 BF2- tpis96B 1.F 2.E 1. 0.G 298.150 6000.000 C 48.80835 1 5.50094074E+00 1.52462376E-03-5.94463182E-07 1.01189590E-10-6.28031898E-15 2 -9.02054435E+04-3.40424838E+00 2.85128358E+00 7.30572093E-03-2.39694156E-06 3 -3.42053664E-09 2.18648428E-12-8.94036302E+04 1.06447945E+01-8.82557076E+04 4 7637-07-2 BF3 TriFluoroBoron SIGMA=6 STATWT=1 IAIBIC=1068.8 NU=1464.03(2),888,696.8, 479.7(2) HF298=-1136.0+/-0.8 kJ REF=Gurvich 96 {HF298=-1135.6+/-1.7 kJ REF=JANAF 69} Max Lst Sq Error Cp @ 1300 K 0.40% BF3 tpis96B 1.F 3. 0. 0.G 200.000 6000.000 B 67.80621 1 7.24978048E+00 2.77373964E-03-1.07633096E-06 1.82668972E-10-1.13149821E-14 2 -1.39304479E+05-1.24090625E+01 2.22087535E+00 1.68900633E-02-1.48070458E-05 3 4.87832090E-09-6.36706339E-14-1.37920272E+05 1.35262888E+01-1.36628617E+05 4 14874-70-5 BF4- tetrafluoroBoron Anion SIGMA=12 STATWT=1 IAIBIC=5100. Nu=1080(3),770, 530(3),360(2) HF0=-1750+/-40. kJ REF=Gurvich 96 {HF298=-1730+/-60 REF=NIST 2009} Thermal Electron Convention. Max Lst Sq Error Cp @ 0.32% BF4- tpis96B 1.F 4.E 1. 0.G 298.150 6000.000 C 86.80516 1 1.03595420E+01 2.71707486E-03-1.06696286E-06 1.82460441E-10-1.13605743E-14 2 -2.15572394E+05-2.87290484E+01 2.93702838E-01 3.98890188E-02-5.58180327E-05 3 3.81239442E-08-1.03078793E-11-2.13268237E+05 2.09338646E+01-2.11830402E+05 4 13766-26-2 BH BORANE STATWT=1 Calculated from Gurvich's 96 values. HF298=448.727+/-2. kJ REF=B. McBride from Bauchlicher et al JCP 93,(1990),502 and Martin Chem-Phys Letters 273,(1997),98 {HF298=442.7+/-8.4 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1300 K ***1.55%*** Unstable values between 900-1600 K BH g12/99B 1.H 1. 0. 0.G 200.000 6000.000 B 11.81894 1 4.36481245E+00-1.24937835E-03 1.06376244E-06-1.99745820E-10 1.09267484E-14 2 5.25264191E+04-4.27227925E+00 3.54452288E+00-2.31822294E-04-1.32913349E-07 3 2.13393954E-09-1.32334931E-12 5.29202564E+04 5.30536063E-01 5.39691700E+04 4 13709-83-6 BHF2 DIFLUOROBORANE SIGMA=2 STATWT=1 IA=1.0402 IB=7.9974 IC=9.0376 NU=2640,1411,1174,1158,928,544 HF298=-733.9+/-3.3 kJ REF=JANAF BHF2 J12/65B 1.H 1.F 2. 0.G 300.000 5000.000 B 49.81575 1 5.31845270E+00 4.74444660E-03-1.93378580E-06 3.55083820E-10-2.42936670E-14 2 -9.03750120E+04-3.04314020E+00 2.40536020E+00 9.27558440E-03 1.33864610E-06 3 -8.68078950E-09 4.12110150E-12-8.93884090E+04 1.28880442E+01-8.82623625E+04 4 14452-64-3 BH2 T0=0 SIGMA=2 STATWT=2 A0=41.649 B0=7.241 C0=6.001 NU=2657.9,2506.5, 972.8 T0=4203.9 SIGMA=2 STATWT=2 B0=6.13 Nu=2825.1,2589.7,950.8 HF298=328.909+/-10 kJ REF=B. McBride based on Gurvich 96 {HF298=201+/-63 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 6000 K 0.35% BH2 g 2/00B 1.H 2. 0. 0.G 200.000 6000.000 B 12.82688 1 3.17823827E+00 3.39802269E-03-1.17144808E-06 1.83694379E-10-1.07698390E-14 2 3.84693397E+04 4.23720076E+00 3.81925489E+00 4.99292843E-04 3.63772323E-06 3 -3.55526161E-09 1.17672806E-12 3.83718704E+04 1.25280319E+00 3.95584417E+04 4 13283-31-3 BH3 SIGMA=6 STATWT=1 A0=B0=7.874 C0=3.879 NU=2601.57(2),2495.6,1196.7(2), 1147.5 REF= JACOX JPCRD 27(2),(1998),115 and Martin & Lee Chem Phys Letters 200(5),(1992),502 HF298=104.747 kJ HF0=108.603 kJ REF=B. McBride based on: Alendorf & Melius JPC A 101,(1997),2670; Ruscic et al JCP 88,(1988),5580 {HF298=106.7+/-10 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 6000 K 0.58%. BH3 g 1/00B 1.H 3. 0. 0.G 200.000 6000.000 C 13.83482 1 3.17527850E+00 6.17427788E-03-2.23882272E-06 3.63406302E-10-2.18285343E-14 2 1.12094785E+04 2.41422435E+00 4.42666215E+00-7.00976798E-03 3.12943526E-05 3 -3.32541110E-08 1.19951756E-11 1.13733711E+04-1.61098145E+00 1.25980484E+04 4 37365-60-9 BH4 Radical SIGMA=2 STATWT=2 IA=0.4846 IB=0.6356 IC=0.9549 Nu=2505,2390, 1967,1850,1332,993,939,837,598 HF298=255.210 kJ REF=B. McBride from Saxon JPC 97,(1993),9356 and Yu & Bauer JPCRD 27,(1998),807 Max Lst Sq Error Cp @ 1300 K 0.67%. BH4 RADICAL g 5/00B 1.H 4. 0. 0.G 200.000 6000.000 B 14.84276 1 4.99717697E+00 7.54691378E-03-2.81116159E-06 4.64635113E-10-2.82647889E-14 2 2.84460556E+04-6.09010154E+00 3.07170585E+00 3.96501941E-03 1.87998198E-05 3 -2.55910479E-08 9.92380230E-12 2.94823208E+04 6.18419626E+00 3.06945901E+04 4 35325-82-7 BH5 SIGMA=1 STATWT=1 IA=0.7806854 IB=0.9306246 IC=0.9952568 Nu=3506,2544, 2397,1570,1153,1134,1135,967,882,642,115 (scaled) HF298=77.387 kJ HF0=87.199 kJ REF=B. McBride using data of Schreiner et al JCP 101,(1994),7625 and found errors in Yu and Bauer JPCRD 27,(1998),807. Max Lst Sq Error Cp @ 200 K 0.65% BH5 g 2/00B 1.H 5. 0. 0.G 200.000 6000.000 B 15.85070 1 5.63001253E+00 9.25919276E-03-3.33357121E-06 5.38883044E-10-3.22870816E-14 2 6.79501754E+03-8.08437491E+00 4.13394245E+00 4.85358870E-04 3.51963452E-05 3 -4.62278572E-08 1.84744407E-11 7.82503860E+03 2.72121825E+00 9.30747067E+03 4 13842-56-3 BI BoronIodide SIGMA=1 STATWT=1 Be=0.371756 We=579.574 WeXe=2.60140 ALPHAE=0.0020511 D0=6.2E-07 BETA2=-7.E-14 T0=16350. SIGMA=1 STATWT=6 Be=0.397634 We=663.044 WeXe=8.92243 WeYe=-0.0179407 ALPHAE=0.0041022 D0=6.2E-07 BETA2=-1.E-13 HF298=325.988+/-12 kJ REF=Gurvich 96 {HF298=305.43 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 6000 K 0.3% BI g 9/98B 1.I 1. 0. 0.G 200.000 6000.000 B 137.71547 1 4.13255621E+00 6.65291824E-04-4.10620835E-07 1.14270722E-10-8.94353697E-15 2 3.79174528E+04 4.25559340E+00 2.73091932E+00 7.58474879E-03-1.36260384E-05 3 1.15117691E-08-3.70884446E-12 3.81551059E+04 1.07518189E+01 3.92070611E+04 4 18015-86-6 BI2 Boron DiIodide SIGMA=2 STATWT=2 IAIBIC=40000. Nu=630,540,110 T0=10000. SIGMA=2 STATWT=2 HF298=238.796+/-10. kJ REF=Gurvich 96 {HF298=242.67 kJ REF=JANAF 64}. Max Lst Sq Error Cp @ 1300 K 0.21%. BI2 g 9/98B 1.I 2. 0. 0.G 200.000 6000.000 C 264.61994 1 6.80459970E+00 3.31397205E-05 4.93179475E-08-6.40587949E-12 2.41420669E-17 2 2.64731752E+04-1.67820962E+00 3.30649656E+00 1.58184225E-02-2.88093912E-05 3 2.45286763E-08-7.96352856E-12 2.71571466E+04 1.49424300E+01 2.86362424E+04 4 13517-10-7 BI3 Boron TriIodide SIGMA=6 STATWT=1 IAIBIC=5700000. Nu=711(2),308,190, 100(2) HF298=21.4+/-4. kJ REF=Gurvich 96 {HF298=71.13 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1200 K 0.12% BI3 tpis96B 1.I 3. 0. 0.G 200.000 6000.000 B 391.52441 1 9.35439067E+00 6.75697109E-04-2.68090033E-07 4.61564327E-11-2.88732429E-15 2 -4.03837817E+02-1.17290762E+01 4.77570675E+00 2.13024359E-02-3.74746956E-05 3 3.11384763E-08-9.93665650E-12 4.77352430E+02 9.99525145E+00 2.57381373E+03 4 12505-77-0 BO SIGMA=1 Calculated directly from Gurvich's 96 output data. HF298=20.406 +/-10 kJ REF=B. McBride from Gurvich's data {HF298=0+/-8 kJ REF=JANAF 68} Max Lst Sq Error Cp @ 1300 K 0.30% BO g 9/98B 1.O 1. 0. 0.G 200.000 6000.000 B 26.81040 1 3.19930509E+00 1.28879641E-03-4.86001058E-07 8.21491417E-11-4.87329870E-15 2 1.41041371E+03 5.80803135E+00 3.67484916E+00-1.63333933E-03 4.48009571E-06 3 -2.97435629E-09 5.32127044E-13 1.39729822E+03 3.84676174E+00 2.45431228E+03 4 12513-02-9 BO- SIGMA=1 STATWT=1 Be=1.805236 We=1891.1 WeXe=10.7289 WeYe=5.7138E-3 ALPHAE=0.015 D0=6.5E-6 HF298=-277.791+/-5. kJ REF=B.McBride NASA TP-2002- 211556 Thermal Electron Convention. Max Lst Sq Error Cp @ 1300. K 0.30%. BO- g 9/98B 1.O 1.E 1. 0.G 298.150 6000.000 B 26.81095 1 3.23328420E+00 1.22996701E-03-4.53707909E-07 7.54090133E-11-4.60203929E-15 2 -3.44681835E+04 4.92161972E+00 3.87992806E+00-3.18403213E-03 8.53657322E-06 3 -7.37315649E-09 2.22103762E-12-3.44875747E+04 2.30006602E+00-3.34103965E+04 4 23361-55-9 BOCl (OBCl) SIGMA=1 STATWT=1 IB=16.8 NU=1958,673,404(2) HF298=-319.+/-10 kJ REF=Gurvich 96 {HF298=-316.298+/-29 kJ REF=JANAF 65} Max Lst Sq Error Cp @ 1200 K 0.34%. BOCL tpis96B 1.O 1.CL 1. 0.G 200.000 6000.000 B 62.26310 1 5.71293823E+00 1.74647883E-03-6.65505939E-07 1.11679328E-10-6.86623867E-15 2 -4.02300726E+04-4.83545786E+00 1.98700316E+00 2.00158061E-02-3.78883756E-05 3 3.52097806E-08-1.24254900E-11-3.95219785E+04 1.26497863E+01-3.83109402E+04 4 N/A 288611-77-8 for BOCL2- BOCL2 Boron-Oxide-Dichloride SIGMA=2 STATWT=2 IAIBIC=11700. Nu=1300,1000, 550,530,370,270 HF0=-360+/-60 kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1200 K 0.30% BOCL2 tpis96B 1.O 1.CL 2. 0.G 200.000 6000.000 C 97.71580 1 8.27629468E+00 1.76578225E-03-6.91683138E-07 1.18107053E-10-7.34656582E-15 2 -4.63399535E+04-1.32336391E+01 2.39601718E+00 2.42258320E-02-3.58262090E-05 3 2.65233670E-08-7.85785282E-12-4.50094060E+04 1.56539654E+01-4.34860878E+04 4 23361-56-0 BOF (OBF) SIGMA=1 STATWT=1 IB=9. NU=2081,900,502(2) HF0=-593.+/-10.kJ REF=Gurvich 96 {HF298=-602+/-13 kJ REF=JANAF 65} Max Lst Sq Error Cp @ 1300 K 0.35% BOF tpis96B 1.O 1.F 1. 0.G 200.000 6000.000 C 45.80880 1 5.38825373E+00 2.04713905E-03-7.76007161E-07 1.29762595E-10-7.95808581E-15 2 -7.31931060E+04-4.64264170E+00 1.88356911E+00 1.66099549E-02-2.64255897E-05 3 2.18584423E-08-7.14518643E-12-7.24246927E+04 1.23702513E+01-7.13184915E+04 4 38150-67-3 BOF2 OBF2 SIGMA=2 STATWT=2 IAIBIC=1000. NU=1450,1369,856,700,500,491 HF0=-830+/-50. kJ REF=Gurvich 96 {HF298=-837+/-15 kJ REF=JANAF 66} Max Lst Sq Error Cp @ 1300 K 0.38% BOF2 tpis96B 1.O 1.F 2. 0.G 200.000 6000.000 C 64.80721 1 7.36112572E+00 2.66896920E-03-1.03736263E-06 1.76234005E-10-1.09237480E-14 2 -1.02873702E+05-1.13799205E+01 2.08915761E+00 1.73873506E-02-1.46826435E-05 3 3.77223865E-09 5.91939193E-13-1.01432072E+05 1.57924201E+01-1.00158362E+05 4 13840-88-5 BO2 T0=0. STATWT=1. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018 ALPHA3=0.0029 Nu=1052.1,1311.3,412.2(2) W=31.68 X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10. T0=0. STATWT=1. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018 ALPHA3=0.0029 Nu=1052.1,1311.3,443.6(2) W=31.68 X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10. T0=150.1 STATWT=1. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018 ALPHA3=0.0029 Nu=1052.1,1311.3,492.0(2) W=31.68 X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10. T0=150.1 STATWT=1. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018 ALPHA3=0.0029 Nu=1052.1,1311.3,443.6(2) W=31.68 X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10. T0=18291.6 STATWT=4. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018 ALPHA3=0.0029 Nu=1052.1,1311.3,452.1(2) W=31.68 X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10. T0=24508.0 STATWT=2. SIGMA= 2. B0=0.3283 ALPHA1=0.0021 ALPHA2=-0.0018 ALPHA3=0.0029 Nu=1052.1,1311.3,452.1(2) W=31.68 X11=-3.87 X12=-0.006 X13=-22.30 X22=1.03 X23=-3.30 X33=-10. HF298=-309.122 kJ REF=Gurvich 96 {HF298=-285+/-8 kJ REF=JANAF 68} Max Lst Sq Error Cp @ 1300 K 0.27% BO2 g10/97B 1.O 2. 0. 0.G 200.000 6000.000 B 42.80980 1 5.92333120E+00 1.64505429E-03-6.57854778E-07 1.17664829E-10-7.40779043E-15 2 -3.92552623E+04-7.09217319E+00 3.35853541E+00 6.75420503E-03-3.57034498E-07 3 -6.07636999E-09 3.34145180E-12-3.84665785E+04 6.59271095E+00-3.71786127E+04 4 14100-65-3 BO2- SIGMA=2 STATWT=1 IB=8.3 Nu=1050,2000,600(2) HF0=-708+/-20 kJ REF=Gurvich 96 {HF298=-703.+/-16 kJ REF=Semenikin et al High Temp Phys 25,(1987),497} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.39%. BO2- tpis96B 1.O 2.E 1. 0.G 298.150 6000.000 D 42.81035 1 5.21231678E+00 2.24022791E-03-8.54288443E-07 1.43391283E-10-8.81606815E-15 2 -8.78104184E+04-4.91160423E+00 1.93787929E+00 1.32287468E-02-1.60975660E-05 3 1.05724365E-08-2.90866512E-12-8.69764393E+04 1.15891424E+01-8.59333853E+04 4 14452-61-0 B2 Calculated from Gurvich's 96 table HF298=857.371+/-15 kJ REF=B. McBride {SIGMA=2 T0=0(3) BE=1.236121 WE=1061.61 WEXE=9.536 ALFAE=0.01442411 T0=1271(5) BE=1.305 WE=1215.81 WEXE=9.995 ALFAE=0.0113 T0=14829(3) BE=1.275 WE=1114.83 WEXE=16.318 ALFAE=0.0175 T0=30573.4(3) BE1.183086 WE=946.59 WEXE=2.652 ALFAE=0.1133323 {HF298=829.7+/-33.5 kJ REF=JANAF 79} Max Lst Sq Error Cp @ 700 K 0.57% B2 g 9/98B 2. 0. 0. 0.G 200.000 6000.000 A 21.62200 1 4.71992694E+00 1.85777438E-04 5.17239704E-08-1.59124632E-11 9.87161365E-16 2 1.01526729E+05-3.07351184E+00 3.82906379E+00-6.13839527E-03 3.03991411E-05 3 -3.92069831E-08 1.60596765E-11 1.02049903E+05 3.27983482E+00 1.03117382E+05 4 13701-67-2 B2CL4 DiboronTetraChloride SIGMA=4 STATWT=1 IAIBIC=540000. Ir=13.3 ROSYM=2 v2=630. CM-1 Nu=1122,401,176,728,289,917(2),512(2),104(2) HF298=-490.+/-10. kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1200 K 0.20%. B2CL4 g10/97B 2.CL 4. 0. 0.G 200.000 6000.000 B 163.43280 1 1.38515919E+01 1.36076739E-03-5.70860359E-07 1.01285614E-10-6.45255927E-15 2 -6.35449762E+04-3.56634416E+01 4.51510194E+00 3.89847400E-02-6.17119557E-05 3 4.69444424E-08-1.39959967E-11-6.15529878E+04 9.66032164E+00-5.89331181E+04 4 13965-73-6 B2F4 Diboron Tetrafluoride SIGMA=4 STATWT=1 IAIBIC=25500. Ir=3.94 ROSYM=2 V(2)=147 cm-1 Nu=1404,1375,1368,1151.2,673,657,541,380,326,318,150 HF298=-1438.+/-7. kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 1300 K 0.38% B2F4 g10/97B 2.F 4. 0. 0.G 200.000 3000.000 B 97.61561 1 1.14118912E+01 4.23787934E-03-1.69584159E-06 2.89094520E-10-1.78731288E-14 2 -1.77114912E+05-2.83354736E+01 3.68558985E+00 2.72776427E-02-2.76347570E-05 3 1.34051620E-08-2.50848725E-12-1.75043081E+05 1.12162507E+01-1.72950661E+05 4 12505-79-2 B2H SIGMA=1 STATWT=2 IB=3.3005 Nu=2689,865,475(2) scaled by 0.943 REF=Adams & Page BRL-TR-3027 1989 Balistic Res. Labs. Aberdeen Proving Ground MD. HF298=796.270 kJ REF=B. McBride from Yu & Bauer JPCRD 27(4),(1998),807 Max Lst Sq Error Cp @ 6000 K 0.26% B2H g 4/00B 2.H 1. 0. 0.G 200.000 6000.000 B 22.62994 1 5.18504101E+00 2.07957152E-03-7.51254505E-07 1.21694377E-10-7.30114168E-15 2 9.40291412E+04-4.61358310E+00 1.78646273E+00 1.84731458E-02-3.22334178E-05 3 2.76853172E-08-9.08375671E-12 9.46493721E+04 1.12917109E+01 9.57687220E+04 4 56125-74-7 B2H2 HBBH SIGMA=2 STATWT=3 B0=0.8536 Nu=2783,2745,1278,640(2),570(2) scaled by 0.943 REF=Curtis & Pople JCP 91(8),(1989),4809 HF298=454.475+/-8.4 kJ REF=B. Mc Bride based on Curtis as above and Yu and Bauer JPCRD 27(4),(1998),807 Max Lst Sq Error Cp @ 6000 K 0.37% B2H2 g 4/00B 2.H 2. 0. 0.G 200.000 6000.000 B 23.63788 1 5.58156334E+00 4.38734629E-03-1.57757078E-06 2.54735583E-10-1.52486966E-14 2 5.26123657E+04-7.86952552E+00 6.64036081E-01 2.61572728E-02-4.05933989E-05 3 3.26272832E-08-1.02243675E-11 5.35988926E+04 1.55989674E+01 5.46604941E+04 4 19287-45-7 B2H6 Diborane SIGMA=4 STATWT=1 IA=1.0550 IB=4.9772 IC=4.5778 Nu=2609,2596, 2530,2520,2088,1924,1760,1603,1183,1172,1020,973,949,915,860,833,790,369 REF=Yu & Bauer JPCRD27(4),(1998),807 HF298=36.6+/-2 kJ REF=Gurvich 96 Max Lst Sq Error Cp @ 200 K 0.99% B2H6 g 5/00B 2.H 6. 0. 0.G 200.000 6000.000 B 27.66964 1 6.34020926E+00 1.46414839E-02-5.42487027E-06 8.93522105E-10-5.42252951E-14 2 1.02315098E+03-1.43086402E+01 2.63140639E+00 4.65757449E-03 4.86432985E-05 3 -6.55380190E-08 2.60018593E-11 3.09785399E+03 9.89051329E+00 4.40194311E+03 4 12045-60-2 B2O SIGMA=2 STATWT=1 IB=6.3 NU=1100,1000,200(2) REF=Gurvich 96 HF298=192.798+/-100. kJ REF=B. McBride {HF298=96+/-105 kJ REF=JANAF 66} Max Lst Sq Error Cp @ 1300 K 0.20% B2O g 9/98B 2.O 1. 0. 0.G 200.000 6000.000 D 37.62140 1 6.39190464E+00 1.12849038E-03-4.40232772E-07 7.49497920E-11-4.65195476E-15 2 2.10258116E+04-1.00108957E+01 4.34785552E+00 3.94842951E-03 4.53239777E-06 3 -1.07878952E-08 5.10967245E-12 2.16951940E+04 1.14500820E+00 2.31881395E+04 4 13766-28-4 B2O2 (BO)2 SIGMA=2 STATWT=1 IB=25.4 NU=2100,1899,650,420(2),213(2) HF0=-460.+/-10 kJ REF=Gurvich 96 {HF298=-456.1+/-8.4 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 200 K 0.45% B2O2 tpis96B 2.O 2. 0. 0.G 200.000 6000.000 B 53.62080 1 7.26111492E+00 3.12114233E-03-1.17899627E-06 1.96722547E-10-1.20474092E-14 2 -5.75201563E+04-1.26252617E+01 2.74838746E+00 2.67874512E-02-5.29978105E-05 3 5.18846782E-08-1.90347703E-11-5.66850895E+04 8.31701568E+00-5.50497246E+04 4 1303-86-2 B2O3 Boron Trioxide Cristal Hexagonal Calculated By B. McBride from Gurvich's 96 data and tables. HF298=-1273.5 +/- 1.4 kJ {HF298=1253.4 kJ REF=JANAF 79} The polynomials of NASA cannot be reproduced as 7 coeficient polynomials above 298 K Max Lst Sq Error Cp @ 100 K 0.10% B2O3(cr) tpis96B 2.O 3. 0. 0.S 100.000 298.150 B 69.62020 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-7.32318995E-01 3.48092423E-02-2.35971048E-05 3 0.00000000E+00 0.00000000E+00-1.54286318E+05 1.33395842E+00-1.53165971E+05 4 1303-86-2 B2O3 SIGMA=2 STATWT=1 IAIBIC=2000. NU=2100,2050,1120,1050,520,500,490(2), 85 HF298=-835.382+/-8. kJ REF=B.McBride NASA TP-2002-211556 {HF298=-836.0 +/-4.2 kJ REF=JANAF 71} Max Lst sq Error Cp @ 1300 K 0.44% B2O3 tpis96B 2.O 3. 0. 0.G 200.000 6000.000 C 69.62020 1 8.46915952E+00 4.40163217E-03-1.67059423E-06 2.79569141E-10-1.71541438E-14 2 -1.03565804E+05-1.59934295E+01 2.34080569E+00 2.78970417E-02-4.09187137E-05 3 3.28878115E-08-1.07443327E-11-1.02109074E+05 1.42807698E+01-1.00472821E+05 4 13703-91-8 B3O3Cl3 (BOCl)3 TRICHLOROBOROXIN SIGMA=6 STATWT=1 IAIBIC=1900000. NU=1037,807,333,1379,375,664,110(3),1345(2),1183(2),760(2),390(2),150(2),650(2) HF0=-1630.+/-15. kJ REF=Gurvich 1996 {HF298=-1632+/-8 kJ REF=JANAF 65} Max Lst Sq Error Cp @ 1300 K 0.37%. B3O3CL3 tpis96B 3.O 3.CL 3. 0.G 200.000 6000.000 B 186.78930 1 1.87159257E+01 6.39372664E-03-2.49374913E-06 4.24585851E-10-2.63565767E-14 2 -2.03702383E+05-6.52760118E+01 3.59421724E+00 5.05754966E-02-4.66182384E-05 3 1.48921603E-08 5.70496667E-13-1.99699660E+05 1.20897860E+01-1.96762292E+05 4 13703-95-2 B3O3F3 (BOF)3 TRIFLUOROBOROXIN SIGMA=6 STATWT=1 IAIBIC=210000. NU=1436(2), 1416,1373(2),1372,964(2),826,711,700(2),646,495,462(2),316(2),120(3) HF0=-2374.+/-12 kJ REF=Gurvich 96 {HF298=-2365.2+/-4.2 kJ REF=JANAF 65} Max Lst Sq Error Cp @ 1300 K 0.47% B3O3F3 tpis96B 3.O 3.F 3. 0.G 200.000 6000.000 B 137.42641 1 1.70494567E+01 8.04063751E-03-3.12500002E-06 5.30869022E-10-3.29042765E-14 2 -2.93210301E+05-6.08630537E+01 2.25600857E+00 4.65670247E-02-3.26831346E-05 3 1.27815924E-09 5.04500102E-12-2.89029739E+05 1.60605727E+01-2.86571196E+05 4 289-56-5 B3O3H3 BOROXIN SIGMA=6 STATWT=1 IAIBIC=5820. NU=2620(2),2216,1448,1389(2), 1213(2),1183,1050(2),990(2),918,906,811,539(2),450,200(2) HF0=-1190.+/-20. kJ REF=Gurvich 96 {HF298=-1218+/-42 kJ REF=JANAF 65} Max Lst Sq Error Cp @ 200 K 0.89% H3B3O3 tpis96H 3.B 3.O 3. 0.G 200.000 6000.000 C 83.45502 1 1.18314569E+01 1.25459132E-02-4.70525148E-06 7.81331920E-10-4.76875965E-14 2 -1.50058299E+05-3.93407279E+01 2.79145107E+00 1.50410498E-02 4.80192255E-05 3 -8.00843589E-08 3.46383955E-11-1.46561481E+05 1.25317544E+01-1.44778344E+05 4 13460-51-0 H3B3O6 BORIC AQCID (HBO2)3 SIGMA=3 STATWT=1 IAIBIC=180000. NU=3500(3), 1500(3),1300(2),1000(3),950(2),800,650(2),600(2),500(4),450(2),300(2),120,120(2) HF0=-2245+/-20 kJ REF=Gurvich 96 {HF298=-2272+/-13 kJ REF=JANAF 64} Max Lst Sq Error Cp @ 1300 K 0.37% H3B3O6 tpis96H 3.B 3.O 6. 0.G 200.000 6000.000 D 131.45322 1 1.93422797E+01 1.29459286E-02-4.64505602E-06 7.50541238E-10-4.49972278E-14 2 -2.79860769E+05-7.36162315E+01-4.98539143E-01 7.57350985E-02-7.72834572E-05 3 3.51447057E-08-4.74911163E-12-2.74859454E+05 2.66806271E+01-2.72257489E+05 4 1304-28-5 BaO Calculated by B. McBride from Gurvich's 1982 compendium. HF298=-117.95 kJ Max Lst Sq Error Cp @ 2700 K **0.94%** BaO T 2/03BA 1.O 1. 0. 0.G 200.000 6000.000 B 153.32640 1 3.55502804E+00 1.95444826E-03-1.45135366E-06 4.38035990E-10-3.76904801E-14 2 -1.53106549E+04 7.55560778E+00 2.78388903E+00 6.15838284E-03-9.25760577E-06 3 6.55343820E-09-1.77963615E-12-1.52198605E+04 1.09786578E+01-1.41858029E+04 4 7440-69-9 Bi Solid-Liquid REFERENCE ELEMENT from Barin's table HF298=0.0 Liquid corrected by Egil Jahnsen Bi(S) REF ELEME T04/09BI 1. 0. 0. 0.S 298.150 544.520 E 208.98038 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-2.72532989E+00 5.66026712E-02-2.06587441E-04 3 3.31549960E-07-1.90687852E-10-4.43272082E+02 1.21008997E+01 0.00000000E+00 4 Bi(L) REF ELEME EJ7/14BI 1. 0. 0. 0.L 544.520 1200.000 E 208.98038 1 7.10649354E+00-1.31411427E-02 1.77401529E-05-1.10487061E-08 2.64230487E-12 2 -4.94449456E+02-2.84361060E+01 7.10649354E+00-1.31411427E-02 1.77401529E-05 3 -1.10487061E-08 2.64230487E-12 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 Bi(L) REF ELEME EJ7/14BI 1. 0. 0. 0.L 1200.000 2000.000 E 208.98038 1 3.27091239E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 4.52284563E+02-9.23230501E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 4 7440-69-9 Bi Gas From I.Barin's table 298-2000 K HF298=207. kJ REF=CODATA 89 Cox Wagman Medvedev CODATA KEY Values. {HF298=208.735 kJ REF=Gurvich Thermel 92; HF298=209.618 kJ REF=Barin 95} Max Lst Sq Error Cp @ 400 K 0.41% Bi GAS T04/09BI 1. 0. 0. 0.G 298.150 2000.000 C 208.98038 1 2.69503257E+00-5.84703149E-04 6.42405054E-07-3.09795281E-10 5.65298164E-14 2 2.41030352E+04 7.24612377E+00 2.25869265E+00 1.70777800E-03-4.12095948E-06 3 4.16389211E-09-1.50993426E-12 2.41757937E+04 9.24984122E+00 2.48962356E+04 4 16463-30-2 Bi+ cation Calculated from Gurvich's table 1992 Thermel. HF298=219.463 kcal Thermal Electron Convention. Max Lst Sq Error Cp @ 1500 K 0.80% Bi+ T09/10BI 1.E -1. 0. 0.G 298.150 6000.000 C 208.97983 1 2.55335638E+00 3.48524743E-05-1.67298956E-07 8.78149509E-11-8.72927092E-15 2 1.09656809E+05 6.50141483E+00 2.50095458E+00-7.10226028E-06 1.79357845E-08 3 -1.92367845E-11 7.44425995E-15 1.09691971E+05 6.84437154E+00 1.10437439E+05 4 14899-70-8 BiCl MonoChloroBismuth STATWT=1 SIGMA=1 T0=0 WE=308.7 WEXE=0.96 Be=0.0921 DE=3.1E-08 T0=21801.8 We=220.3 WEXE=2.47 WEYE=-0.02 BE=0.07927 De=3.9E-08 T0=23054.5 WE=217.5 WEXE=2.95 Be=0.0739 REF=Huber & Herzberg HF298=74.30 kJ REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 400 K 0.16% BiCl T01/10BI 1.CL 1. 0. 0.G 200.000 6000.000 B 244.43308 1 4.35281905E+00 2.65992323E-04-1.22011341E-07 2.37565731E-11-8.95346699E-16 2 7.62502558E+03 5.87410035E+00 3.41219453E+00 6.00621474E-03-1.29935667E-05 3 1.25782975E-08-4.48347886E-12 7.74393880E+03 1.00030585E+01 8.93618505E+03 4 N/A BiCl2 DiChloroBismuth SIGMA=2 STATWT=1 IA=19.17188 IB=40.43033 IC=59.60222 Nu=86.8,196.2,205.3 REF=PM3 MOPAC 2000 HF298=-22.393 kcal REF=Burcat PM3 Max Lst Sq Error Cp @ 400 K 0.14% BiCl2 T03/09BI 1.CL 2. 0. 0.G 200.000 6000.000 E 279.88578 1 6.93556726E+00 6.85119323E-05-2.74305593E-08 4.75087699E-12-2.98404092E-16 2 -1.33517499E+04-8.00334150E-01 5.75400396E+00 7.15022387E-03-1.60056705E-05 3 1.57724559E-08-5.68991218E-12-1.31889661E+04 4.43552578E+00-1.12685308E+04 4 7787-60-2 BiCl3 TrichloroBismuth SIGMA=3 STATWT=1 IA=54.6779 IB=54.6957 IC=79.6600 Nu=84.64,84.67,86.70,151.5(2),172.75 REF=PM3 MOPAC 2000 HF298=-265.266 kJ REF=Barin 96 {HF298=-42.6 kcal REF=PM3 MOPAC2000; HF298=-64. kcal REF=Wagman Evans 1982 NBS Thermodynamic Tables JPCRD Sup. 1 11 1982; HF298=-42. kcal REF=Takhistov Golovin J Mol Struct 784, (2006),47-68} Max Lst Sq Error Cp @ 400 K 0.12% BiCl3 T02/09BI 1.CL 3. 0. 0.G 200.000 6000.000 E 315.33848 1 9.92700882E+00 7.76622020E-05-3.11050067E-08 5.38854795E-12-3.38510601E-16 2 -3.48805118E+04-1.17106278E+01 8.53575155E+00 8.49953237E-03-1.91571561E-05 3 1.89603492E-08-6.85986093E-12-3.46916749E+04-5.56244731E+00-3.19039847E+04 4 N/A BiF SIGMA=1 STATWT=1 T0=0 We=510.7 WeXe=2.05 Be=6 T0=22959.7 We=381.0 WeXe=3.00 WeYe=0.1 Be=6 REF=Hubert & Herzberg Webbook 2009 HF298=-29.384 kJ REF=Barin 95 {HF298=+7.076 kcal REF=Burcat MOPAC 2000 PM3} Max Lst Sq Error Cp @ 700 K 0.11% BiF T03/09BI 1.F 1. 0. 0.G 200.000 6000.000 B 227.97878 1 4.34748630E+00 1.85734245E-04-6.25665190E-08 1.04966034E-11-6.18524185E-16 2 -4.87798536E+03 5.26504022E+00 2.77993837E+00 8.06625719E-03-1.56766335E-05 3 1.40550268E-08-4.74405678E-12-4.60845482E+03 1.25241377E+01-3.53406274E+03 4 15978-96-8 BiF2 DiFluoroBismuth SIGMA=2 STATWT=1 IA=10.2732 IB=12.9560 IC=23.2293 Nu=664.7,650.9,176.1 HF298=-47.887 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error Cp @ 1200 K 0.12%. BiF2 T03/09BI 1.F 2. 0. 0.G 200.000 6000.000 E 246.97719 1 6.50765865E+00 5.14238461E-04-2.03747630E-07 3.50443523E-11-2.19063554E-15 2 -2.61876644E+04-2.76693726E+00 3.10494417E+00 1.51822381E-02-2.53454260E-05 3 1.99770051E-08-6.06775824E-12-2.55107670E+04 1.35100928E+01-2.40975365E+04 4 7787-61-3 BiF3 Trifluorobismuth SIGMA=2 STATWT=1 IA=22.1333 IB=22.1386 IC=25.5421 Nu=675,655(2),190,179.3(2) REF=Burcat MOPAC 2000 PM3 HF298=-707.933 kJ REF=Barin 95 {HF298=-83.528 kcal REF=Burcat PM3 MOPAC 2000; HF298=-168. kcal REF=Takhistov Golovin J Mol Struct 784,(2006),47-68} Max Lst Sq Error Cp @ 1200 K 0.15% BiF3 T03/09BI 1.F 3. 0. 0.G 200.000 6000.000 C 265.97559 1 9.21496532E+00 8.20516621E-04-3.25231533E-07 5.59548056E-11-3.49842258E-15 2 -8.81278923E+04-1.55992387E+01 3.40454174E+00 2.69570568E-02-4.72411686E-05 3 3.89816435E-08-1.23393667E-11-8.70113416E+04 1.19679113E+01-8.51442839E+04 4 18288-22-7 BiH3 Bismuthine SIGMA=3 STATWT=1 A0=B0=2.6416 C0=2.6010 Nu=1733,1734.5(2), 726.7,751.2(2) REF=Jerzembeck et al Angew. Chem. Int. Ed 41,(2002),2550 HF298=13.965 kcal REF=Burcat PM3 MOPAC 2000. {HF298=230.1 kJ REF=Gunn JPC 68, (1964),949} Max Lst Sq Error Cp @ 1300 K 0.57% BiH3 T04/09BI 1.H 3. 0. 0.G 200.000 6000.000 B 212.00420 1 5.67927078E+00 4.25312508E-03-1.62657763E-06 2.73494335E-10-1.68340425E-14 2 4.76243122E+03-4.49793458E+00 2.87403448E+00 7.02489872E-03 5.40796516E-06 3 -1.16066201E-08 4.86220023E-12 5.83115485E+03 1.13311858E+01 7.02742074E+03 4 18933-08-9 BiI Iodo Bismuthylene STATWT=2 T0=0 IB=102.144 WE=163.8 WEXE=0.28 WEYE=-0.005 ALPHAE=6.979E-5 De=2.996E-9 REF=Huber & Herzberg, Webbook 2009 HF298=24.57 kcal REF=Burcat PM3 MOPAC 2000. Max Lst Sq Error Cp @ 400 K 0.04% BiI T05/09BI 1.I 1. 0. 0.G 200.000 6000.000 D 335.88485 1 4.48009913E+00 8.55762188E-05-8.47765445E-09 1.46852138E-12-9.22476939E-17 2 1.10207895E+04 8.16032073E+00 4.10593183E+00 2.34267972E-03-5.12270466E-06 3 5.06238155E-09-1.82971447E-12 1.10718435E+04 9.81542142E+00 1.23640335E+04 4 10361-43-0 Bi(OH)3 Bismuth Trihydroxy SIGMA=3 STATWT=1 IA=21.7533 IB=21.8541 IC=28.9442 [Ir(OH)=0.1176 ROSYM=1 V3=1000. cm-1 estim after Sb(OH)3]x3 HF298=-47.379 kcal REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 700 K 0.29%. Bi(OH)3 T04/09BI 1.O 3.H 3. 0.G 200.000 6000.000 E 260.00240 1 1.27325521E+01 2.73923374E-03-6.48426216E-07 6.95834309E-11-2.74016002E-15 2 -2.78046940E+04-3.12776697E+01-2.16950971E+00 8.61873404E-02-1.71661227E-04 3 1.53524671E-07-5.09910726E-11-2.57885242E+04 3.53158071E+01-2.38419024E+04 4 1332-64-5 BiO Bismuth Monoxide SIGMA=1 STATWT=1 T0=0 We=692.4 WeXe=4.34 Be=0.3034 ALPHAE=2.2E-03 De=2.21E-07 T0=14187.0 We=508.8 WeXe=2.78 Be=0.24715 ALPHAE=1.67E-3 De=2.3E-07 T0=28738. We=483. ALPHAE=0.0029 Be=0.260 REF=Hubert & Herzberg Webbook 2009 HF298=121.3+/-12.6 kJ REF=Pedley & Marshall JPCRD 12,(1983),957 {HF298=295.44 kJ REF=Burcat PM3 MOPAC2000.} Max Lst Sq Error Cp @ 6000 K 0.23% BiO T03/09BI 1.O 1. 0. 0.G 200.000 6000.000 B 224.97978 1 4.24657987E+00 3.43584130E-04-1.60538140E-07 4.32265716E-11-3.40913557E-15 2 1.32390967E+04 5.15096708E+00 2.80644973E+00 5.79672282E-03-8.15927918E-06 3 5.34413523E-09-1.31858530E-12 1.35567126E+04 1.22070900E+01 1.45889535E+04 4 12187-12-1 Bi2 T0=0 We=172.71 WeXe=0.341 WeYe=-0.0018 Be=0.022781 ALPHAE=5.5E-05 De=1.50E-09 T0=5000. We=127.0 WeXe=0.29 WeYe=-0.001 Be=0.0179 ALPHAE=4.6E-5 REF=Hubert & Herzberg Webbook 2009. HF298=220. kJ REF=CODATA89 Cox, Wagman Medvedev CODATA Key Values. {HF298=231.208 kJ REF=Barin 95} Max Lst Sq Error Cp @ 1300 K 0.87% Bi2 GAS T04/09BI 2. 0. 0. 0.G 200.000 3000.000 b 417.96076 1 3.68675838E+00 1.12759583E-03-1.91694277E-07-3.45716734E-12 1.96445875E-15 2 2.54570066E+04 1.24648090E+01 4.06420330E+00 2.57463196E-03-5.60348087E-06 3 5.38053763E-09-1.79472479E-12 2.51733116E+04 9.77087641E+00 2.64597673E+04 4 1304-76-3 Bi2O3 Bismuth(III)Oxide SIGMA=2 STATWT=1 IA=17.4289 IB=163.8037 IC=163.80473 Nu=591,580,562.8(2),529.9(2),265.4(2),187.5 HF298=90.059 kcal REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 700 K 0.29% Bi2O3 T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 E 465.95896 1 1.18017633E+01 1.25887600E-03-5.00531986E-07 8.62904280E-11-5.40270329E-15 2 4.14383493E+04-2.73217517E+01 1.92391692E-01 5.88477140E-02-1.13411599E-04 3 1.00869101E-07-3.38566126E-11 4.34648636E+04 2.66081738E+01 4.53191897E+04 4 N/A Bi2O3 O=Bi-O-Bi=O SIGMA=2 STATWT=1 IA=10.5090 IB=266.5321 IC=277.0412 Nu=617.3,505.3,480.2,433.4,203(2),170.7,149.8,73.8 HF298=152.17 kcal REF=Burcat PM3 MOPAC 2000 Max Lst Sq error Cp @ 700 K 0.27% Bi2O3 T03/09BI 2.O 3. 0. 0.G 200.000 6000.000 F 465.95896 1 1.22807731E+01 7.57265565E-04-3.01474387E-07 5.20175693E-11-3.25876907E-15 2 7.27018513E+04-2.56583980E+01 4.28947965E+00 4.25248172E-02-8.58111840E-05 3 7.89623053E-08-2.71800951E-11 7.40204008E+04 1.10215844E+01 7.65744800E+04 4 10097-32-2 BR Calculated by Ruscic ATcT C HF298=111.852+/-0.06 kJ REF=ATcT C {HF298=111.86+/-0.06 REF=JANAF 82} Max Lst Sq Error Cp @ 1200 K 0.19% Br Bromine atom ATcT/CBR 1. 0. 0. 0.G 200.000 6000.000 B 79.90400 1 2.08902355E+00 7.11612338E-04-2.69886632E-07 4.15012215E-11-2.31379689E-15 2 1.28556222E+04 9.07042853E+00 2.48422309E+00 1.61406290E-04-5.63460901E-07 3 7.46724224E-10-2.58956029E-13 1.27084065E+04 6.86656618E+00 1.34526268E+04 4 22541-56-6 Br+ DATA from Moore NSRDS-NBS 34 1979 and NSRDS-NBS 35 1971 HF298=1257.917 +/-0.055 kJ REF=ATcT A 2005 {HF298=1257.792 kJ REF=B. McBride} Thermal Electron Convention.Max Lst Sq Error Cp @ 6000 K 0.52% Br+ g10/97BR 1.E -1. 0. 0.G 298.150 6000.000 A 79.90345 1 1.95531738E+00 1.07207917E-03-4.45380446E-07 7.90914290E-11-5.05994962E-15 2 1.50718627E+05 9.95824000E+00 2.45881840E+00 4.23467390E-04-1.53228388E-06 3 2.19614586E-09-8.90100180E-13 1.50549477E+05 7.18781693E+00 1.51291778E+05 4 24959-67-9 Br- Cp S and H calculated by B. McBride HF298=-218.874+/-0.055 kJ REF=ATcT A 2005 {HF298=-290.0 REF=B. McBride} Thermal Electron Convention. Br- g10/97BR 1.E 1. 0. 0.G 298.150 6000.000 C 79.90455 1 2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -2.70697164E+04 5.41955617E+00 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-2.70697164E+04 5.41955617E+00-2.63243414E+04 4 13863-41-7 BrCL Bromine Monochloride From Gurvich's original 89 Tables. HF298=14.79 kJ HF0=22.23 kJ {HF298=14.43+/-0.06 kJ REF=ATcT C; HF298=14.64 kJ REF=JANAF 65} Max Lst Sq Error Cp @ 2400 K 0.66%. BrCL tpis89BR 1.CL 1. 0. 0.G 200.000 6000.000 B 115.35670 1 4.94407451E+00-9.04227983E-04 5.97460034E-07-1.22751767E-10 7.57259137E-15 2 2.29402149E+02 6.95986052E-01 2.91316204E+00 8.01066984E-03-1.63333407E-05 3 1.52022507E-08-5.27061456E-12 6.70852744E+02 1.04867475E+01 1.77871131E+03 4 13536-59-9 DBr Deuterium Bromide HF298=-37.036 kJ HF0=-29.16 kJ REF=Gurvich 89 Max Lst Sq Error Cp @ 6000 K 0.37% DBr RUS 89D 1.BR 1. 0. 0.G 200.000 6000.000 B 81.91810 1 3.22932705E+00 1.27632694E-03-4.73731331E-07 8.51651961E-11-5.76511714E-15 2 -5.51301106E+03 5.74862955E+00 3.68870551E+00-1.77751272E-03 5.00542963E-06 3 -3.55775119E-09 7.52451506E-13-5.51277091E+03 3.91436607E+00-4.45444121E+03 4 17376-13-5 DOBr Deutherated Hypobromic acid SIGMA=1 STATWT=1 IA=0.2625 IB=8.7535 IC=9.016 Nu=2652,854,621.8 REF=M. Jacox NIST Webbook 2010 HF298=-15.75+/-2.5 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 0.27% DOBR T 1/11D 1.O 1.BR 1. 0.G 200.000 6000.000 C 97.91750 1 4.76084324E+00 2.01096237E-03-7.26149271E-07 1.17574986E-10-7.05123079E-15 2 -9.52520106E+03 2.38688401E+00 2.84556180E+00 9.41293892E-03-1.19433448E-05 3 7.78657607E-09-1.94555191E-12-9.10139286E+03 1.17520922E+01-7.92566249E+03 4 13863-59-7 BrF Bromine Monofluoride From Gurvich's 89 original Tables. HF0=-51.2+/-1 kJ HF298=-58.85 kJ Max Lst Sq Error Cp @ 6000 K 0.96%. BrF tpis89BR 1.F 1. 0. 0.G 200.000 6000.000 B 98.90240 1 4.70485660E+00-4.93114310E-04 3.17567567E-07-4.74173599E-11 1.33803517E-15 2 -8.59408850E+03 5.66622956E-01 2.77974859E+00 6.21877572E-03-9.36181591E-06 3 6.67211180E-09-1.82558967E-12-8.11296109E+03 1.02094886E+01-7.07816155E+03 4 7787-71-5 BrF3 Bromine Trifluoride SIGMA=2 STATWT=1 IAIBIC=4528. Nu=675,614,552,350, 242,238 HF298=-255.6+/-3 kJ HF0=-244.8 kJ REF=Gurvich 89. Max Lst Sq Error Cp @ 700 K 0.22%. BrF3 tpis89BR 1.F 3. 0. 0.G 200.000 6000.000 B 136.89921 1 9.20828836E+00 8.30392457E-04-3.29835256E-07 5.68255169E-11-3.55627443E-15 2 -3.37231773E+04-1.76182105E+01 1.99378648E+00 3.61697802E-02-6.89696747E-05 3 6.09279559E-08-2.03597331E-11-3.24449700E+04 1.59970023E+01-3.07414388E+04 4 7789-30-2 BrF5 Bromine Pentafluoride SIGMA=4 STATWT=1 IAIBIC=28900. Nu=684,644(2),584, 547,415(2),370,312,277,245(2) HF298=-428.8+/-2 kJ HF0=-413.65 kJ REF=Gurvich 89 Max Lst Sq Error Cp @ 200 K 0.33%. BrF5 tpis89BR 1.F 5. 0. 0.G 200.000 6000.000 B 174.89602 1 1.44221600E+01 1.65635753E-03-6.58250468E-07 1.13445087E-10-7.10133924E-15 2 -5.63413631E+04-4.47395740E+01-6.78291507E-01 7.69576912E-02-1.49146145E-04 3 1.33361285E-07-4.49679290E-11-5.37154081E+04 2.53375233E+01-5.15724919E+04 4 10035-10-6 HBr HYDROBROMIC ACID CALCULATED FROM ORIGINAL TABLES REF=Shenyavskaya & Yougman JPCRD 33,(2004),923 HF298=-35.85+/-0.15 kJ REF=ATcT C {HF298=-36.05+/-0.15 kJ REF=Ruscic ATcT D; HF298=-36.29+/-0.16 kJ REF=Gurvich 89} Max Lst Sq Error Cp @ 6000 K 0.33% HBr Hydrogen bro ATcT/CBR 1.H 1. 0. 0.G 200.000 6000.000 B 80.91194 1 2.83372014E+00 1.48517671E-03-5.13137154E-07 8.73711119E-11-5.72363001E-15 2 -5.17620691E+03 7.43754245E+00 3.48117971E+00 3.42734055E-04-1.80532777E-06 3 3.61180553E-09-1.74298435E-12-5.35537141E+03 4.01309183E+00-4.31185963E+03 4 12258-64-9 HBr+ Hydrobromic acid cation (Br Isotop=81) SIGMA=1 STATW=2 T0=0 BE=8.0721 We=2441.52 WeXe=47.40 ALPHAE=0.2363 De=3.48E-4 T0=28421. BE=5.9702 We=1404.0 WeXe=37.75 ALPHAE=0.2476 De=4.30E-4 STATWT=2 REF=Huber & Herzberg Webbook 2011 HF298=1096.+/-0.15 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.23%. HBr+ Hydrogen Br T 7/11H 1.BR 1.E -1. 0.G 298.150 6000.000 A 80.91139 1 2.91605577E+00 1.46155203E-03-5.00180427E-07 7.87879305E-11-4.43683244E-15 2 1.30906461E+05 7.66664354E+00 3.69571144E+00-1.34428278E-03 2.68244621E-06 3 -9.97161905E-10-8.49344970E-14 1.30753934E+05 3.87426881E+00 1.31817750E+05 4 13517-11-8 HOBr Hypobromic acid T0=0 SIGMA=1 STATWT=1 A0=20.470 B0=0.353 C0=0.346 Nu=3615,1163,620 T0=21900. REF=Jacox JPCRD 32,(2003),1 HF298=-61.78+/-0.54 kJ REF=Ruscic ATcT C {HF298=-62.71+/-0.69 kJ REF=Ruscic ATcT D 2013; HF298=-13.93+/-2. kcal REF=Burcat G3B3; HF298=-14.8+/-1 kcal REF=Lock et al JPC 100,(1996),7972} Max Lst Sq Error Cp @ 200 K 0.27% HOBr Hypobromous ATcT/CBR 1.H 1.O 1. 0.G 200.000 6000.000 B 96.91134 1 4.52559122E+00 1.88368072E-03-6.04303745E-07 8.98998654E-11-5.06961671E-15 2 -8.92977368E+03 3.31036380E+00 3.31731799E+00 5.05328752E-03-1.73682519E-06 3 -2.67712334E-09 1.93314146E-12-8.62468312E+03 9.49126178E+00-7.43074457E+03 4 154804-02-1 HOBr+ Hypobromic Acid anion SIGMA=1 STATWT=2 IA=0.1360 IB=7.3632 IC=7.4992 Nu=744,1214,3490.5 REF=Burcat G3B3 HF298=970.8+/-0.6 kJ REF=ATcT C 2011 {HF298=232.04+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.19%. HOBr+ ATcT C 2 T 7/11O 1.H 1.BR 1.E -1.G 298.150 6000.000 B 96.91079 1 4.34127530E+00 2.12280979E-03-7.07090066E-07 1.08237808E-10-6.23593995E-15 2 1.15299583E+05 4.81060653E+00 2.91978792E+00 6.89554252E-03-6.45286758E-06 3 2.84395379E-09-3.47419762E-13 1.15634271E+05 1.19034401E+01 1.16759737E+05 4 36658-54-5 BrH2+ Bromonium HBrH+ SIGMA=2 STATWT=1 A=8.3728 B=7.5296 C=3.9644 Nu=2465,2462,1133 REF=Burcat G3B3 HF298=920.5+/-1.7 kJ REF=Ruscic ATcT D 2013 {HF298=922.5+/-8.kJ REF=Burcat G3B3 thermal} Max Lst Sq Error Cp @ 6000 K 0.46%. BrH2+ Bromonium T12/14BR 1.H 2.E -1. 0.G 298.150 6000.000 B 81.91933 1 3.19588065E+00 3.43089037E-03-1.24118167E-06 2.01129458E-10-1.20661019E-14 2 1.09573073E+05 7.09489728E+00 3.95681483E+00-7.93024679E-04 5.85539055E-06 3 -4.53940869E-09 1.09488070E-12 1.09522317E+05 3.81762181E+00 1.10710072E+05 4 7789-33-5 BrI Iodine Monobromide singlet T0=0 SIGMA=1 STATWT=1 Be=0.0568325 We=268.64 WeXe=0.814 WeYe=-0.00177 ALPHAE=1.969E-4 De=1.02E-8 REF=Hubert & Herzberg Webbook 2009 HF298=40.768+/-0.065 kJ REF=ATcT C {HF298=40.88 kJ REF=JANAF 66} Max Lst Sq Error Cp @ 400 K 0.14%. BrI T05/09BR 1.I 1. 0. 0.G 200.000 6000.000 B 206.80847 1 4.44969634E+00 1.12123155E-04-2.13636574E-08 3.69797975E-12-2.32180104E-16 2 3.56193751E+03 5.70384328E+00 3.60436361E+00 5.06402382E-03-1.10249984E-05 3 1.07527803E-08-3.85224761E-12 3.68233068E+03 9.47308808E+00 4.90407733E+03 4 7789-33-5 BrI Iodine Monobromide singlet T0=0 SIGMA=1 STATWT=1 Be=0.0568325 We=268.64 WeXe=0.814 WeYe=-0.00177 ALPHAE=1.969E-4 De=1.02E-8 REF=Hubert & Herzberg Webbook 2009 HF298=40.768+/-0.065 kJ REF=ATcT C {HF298=40.88 kJ REF=JANAF 66} Max Lst Sq Error Cp @ 400 K 0.14%. BrI T05/09BR 1.I 1. 0. 0.G 200.000 6000.000 B 206.80847 1 4.44969634E+00 1.12123155E-04-2.13636574E-08 3.69797975E-12-2.32180104E-16 2 3.56193751E+03 5.70384328E+00 3.60436361E+00 5.06402382E-03-1.10249984E-05 3 1.07527803E-08-3.85224761E-12 3.68233068E+03 9.47308808E+00 4.90407733E+03 4 13536-70-4 BrNO2 Nitroso Bromine BrONO SIGMA=1 STATWT=1 IA=1.6034 IB=42.0971 IC=43.7005 Nu=1667,1291,783,606,290,281 REF=Exper Vib. Jacox Webbook 2014 HF298=84.14+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.36%. BrNO2 T 6/14BR 1.N 1.O 2. 0.G 200.000 6000.000 B 125.90954 1 7.52300188E+00 2.48349903E-03-9.60414705E-07 1.62648232E-10-1.00604776E-14 2 7.45421630E+03-9.56895383E+00 3.23841432E+00 1.60795285E-02-1.85570694E-05 3 1.15066033E-08-3.06880272E-12 8.58210039E+03 1.22135936E+01 1.01196583E+04 4 40423-14-1 BrNO3 Bromo Nitrate BrONO2 SIGMA=1 STATWT=1 IA=6.8508 IB=48.9182 IC=55.869 Nu=1803,1350,819,748.5,730,572,398,212,116 HF298=36.066+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.35%. BrONO2 T 6/14BR 1.N 1.O 3. 0.G 200.000 6000.000 B 141.90894 1 9.74363586E+00 3.26536184E-03-1.26304040E-06 2.13938869E-10-1.32351060E-14 2 8.42401994E+02-1.97918708E+01 2.74824074E+00 2.69538994E-02-3.33642952E-05 3 2.09358893E-08-5.32707316E-12 2.57622661E+03 1.53138394E+01 4.33771804E+03 4 15656-19-6 BrO T0= 0. SIGMA= 1. STATW= 2. BE= 0.429798 WE= 732.88319 WEXE= 4.64905 WEYE= -0.00769 WEZE= -0.00058 ALPHAE= 3.6244D-3 ALPHA2=-6.2955D-6 ALPHA3=-4.3018D-7 ALPHA4=-1.0210D-8 DE= 5.914D-7 BETA1= 2.0915D-9 BETA2= -1.381D-10 BETA3= -1.077D-11 T0= 967.9606 SIGMA= 1. STATW= 2. BE= 0.426394 WE= 717.94966 WEXE= 4.65785 WEYE= -0.00754 WEZE= -0.00058 ALPHAE= 3.6583D-3 ALPHA2=-6.9910D-6 ALPHA3=-4.5183D-7 ALPHA4=-1.0210D-8 DE= 6.017D-7 BETA1= 2.3129D-9 BETA2= -1.381D-10 BETA3= -1.077D-11 REF=Jacox JCPRD 32,(2003),1; Drouin et al J Mol Spectrosc 205,920010,128; Huber & Herzberg 1979. HF298=123.61+/-0.29 kJ REF=Ruscic ATcT C {HF298=125.8+/-2.4 kJ REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error Cp @ 200 K 0.68%. BrO Bromoxyl rad ATcT/CBR 1.O 1. 0. 0.G 200.000 6000.000 A 95.90340 1 5.13722924E+00-5.16463629E-04 2.06071880E-07-3.26108430E-11 1.97330917E-15 2 1.32089286E+04-1.47001990E+00 2.48296400E+00 6.85676900E-03-3.78833758E-06 3 -4.21357998E-09 3.45838452E-12 1.38620073E+04 1.20185205E+01 1.48669014E+04 4 142315-39-7 BrO+ cation SIGMA=1 STATWT=1 We=922.77 Be=0.46193 REF=Burat G3B3 HF298=1138.3+/-1.2 kJ REF=ATcT 2011 {HF298=1233.8+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.15%. BrO+ T12/12BR 1.O 1.E -1. 0.G 298.150 6000.000 D 95.90285 1 4.06754743E+00 4.50278691E-04-1.74230896E-07 2.97676313E-11-1.85214823E-15 2 1.35586042E+05 4.29504014E+00 2.79030865E+00 4.33134132E-03-4.39375955E-06 3 1.83040189E-09-1.86781594E-13 1.35916086E+05 1.07926157E+01 1.36905242E+05 4 14380-62-2 BrO- anion Sigma=1 STATWT=1 We=547.25 Be=0.35968 REF=Burcat G3B3 HF298=-113.997+/-1.5 kJ REF=Ruscic ATcT D 2013 {HF298=-109.9+/-0.54 kJ REF=ATcT C 2011; HF298=-107.9+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.15%. BrO- anion RE T 3/14BR 1.O 1.E 1. 0.G 298.150 6000.000 D 95.90395 1 4.06754737E+00 4.44245982E-04-1.74230932E-07 2.97676378E-11-1.85214866E-15 2 -1.50295413E+04 3.60191049E+00 2.79030810E+00 4.32531115E-03-4.39376456E-06 3 1.83040622E-09-1.86783004E-13-1.46994969E+04 1.00994883E+01-1.37106095E+04 4 67177-47-3 BrO2 Br-O-O SIGMA=1 STATWT=2 A0=2.4273 B0=0.09715 C0=0.0932 NU=1487,450, 261 REF=Jacox JPCRD 32,(2003),1; Alcami et al JCP 112,(2000),6131 HF298=110.2+/-3.9 kJ REF=Ruscic ATcT C {HF298=30.10+/-2. kcal REF=Burcat G3B3 HF298=108.0+/-40. kJ REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error Cp @ 200 K 0.30 %. BrOO BrOO ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 B 111.90280 1 5.86468709E+00 1.15054394E-03-4.48749383E-07 7.65401422E-11-4.76382575E-15 2 1.13364344E+04 7.25754558E-02 3.86330671E+00 9.32478218E-03-1.53469406E-05 3 1.36105487E-08-4.81343902E-12 1.17949923E+04 9.86331135E+00 1.32503298E+04 4 21255-83-4 BrO2 O-Br-O T0=0. SIGMA=2. STATW=2. A0=0.935 B0=0.275 C0=0.212 Nu=800.4,317.5,848.5 T0= 12000. SIGMA= 2. STATW= 2. A0= 0.445 B0= 0.369 C0= 0.202 Nu=800,320,850 T0= 15400. SIGMA= 2. STATW= 2. A0 0.891 B0 0.227 C0 0.181 Nu=800,320,850. T0= 15818.4 SIGMA= 2. STATW 2. A0 0.639 B0 0.264 C0 0.197 NU=635.8,219.8,462.9 REF=Chu & Li, CPL 330,(2000),68; Miller et al. JCP 107, (1997),2300; Lee & Lee JPC A 104,(2000),6951 HF298=158.2+/-2.7 kJ REF=Ruscic ATcT C {HF298=38.42+/-2. kcal REF=Burcat G3B3; HF298=152.0+/-25. kJ REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error Cp @ 6000 K 0.64 %. BrO2 OBrO ATcT/CBR 1.O 2. 0. 0.G 200.000 6000.000 B 111.90280 1 6.29680604E+00 8.01459954E-04-4.48436658E-07 1.30245441E-10-1.11913920E-14 2 1.69139434E+04-4.01429458E+00 2.94100682E+00 1.21044737E-02-1.46243775E-05 3 7.59656169E-09-1.24878134E-12 1.77244882E+04 1.27723273E+01 1.90245727E+04 4 32062-14-9 BrO3 SIGMA=3 STATWT=2 IA=IB=12.2156 IC=14.7352 NU=442,800,320.(2),828.(2) HF298=221.0+/-50. kJ REF=M.W.Chase JPCRD 25 (1996), 1069 Max Lst Sq Error Cp @ 1200 K 0.21 %. BrO3 T02/97BR 1.O 3. 0. 0.G 200.000 6000.000 C 127.90220 1 8.69236256E+00 1.35841486E-03-5.36468670E-07 9.20768329E-11-5.74736730E-15 2 2.36159592E+04-1.64447310E+01 1.49818242E+00 3.04080397E-02-4.72006811E-05 3 3.49686979E-08-1.00736007E-11 2.51344798E+04 1.84248093E+01 2.65800390E+04 4 N/A BrS radical SIGMA=1 STATWT=2 We=458.16 Be=0.1582105 REF=Burcat G3B3 HF298=158.5+/-2.2 kJ REF= ???? {HF298=153.05+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 700 K 0.14%. BrS T12/12BR 1.S 1. 0. 0.G 200.000 6000.000 D 111.97000 1 4.37197796E+00 1.43409826E-04-5.38124253E-08 9.29138873E-12-5.82358873E-16 2 1.65184179E+04 4.40039452E+00 2.86958174E+00 8.05605365E-03-1.63292530E-05 3 1.50682334E-08-5.19433140E-12 1.67636534E+04 1.12824463E+01 1.78603429E+04 4 15606-42-5 TBr Tritium Bromide Calculated from tables of Haar,Friedman and Beckett NBS Monograph 20, 1961. HF298=-9.63+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.21%. TBr Tritium Brom T 9/10T 1.BR 1. 0. 0.G 200.000 5000.000 B 82.92000 1 3.39164766E+00 1.26547672E-03-5.31182442E-07 1.03001785E-10-7.37173192E-15 2 -5.97184893E+03 5.18081652E+00 3.83541792E+00-3.45087193E-03 1.12952977E-05 3 -1.13674802E-08 3.90920846E-12-5.91530046E+03 3.76281769E+00-4.84597649E+03 4 7726-95-6 Br2 (condensed) REFERENCE ELEMENT REF=B. McBride NASA Glen HF298=0 HF0=0 Max Lst Sq Error Cp @ 300 K 0.009%. Br2(cr) g 8/01BR 2. 0. 0. 0.C 200.000 265.900 159.80800 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 9.12518645E+00-8.26112489E-02 6.99829476E-04 3 -2.40833656E-06 3.21095684E-09-3.30407584E+03-3.01718869E+01 0.00000000E+00 4 Br2(L) g 8/01BR 2. 0. 0. 0.L 265.900 332.503 159.80800 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.04345553E+01 1.11059257E-01-1.06796924E-03 3 3.25845464E-06-3.27383354E-09-3.50676499E+03-4.91093408E+01 0.00000000E+00 4 7726-95-6 Br2 GAS Calculated from CODATA Key Values and Gurvich's 89 Tables HF298=30.88+/-0.11 kJ REF=ATcT C {HF298=30.91 kJ HF0=45.705 kJ. REF= Gurvich.} Max Lst Sq Error Cp @ 6000 K 0.36 %. Br2 Dibromine ATcT/CBR 2. 0. 0. 0.G 200.000 6000.000 B 159.80800 1 5.18755860E+00-1.38705071E-03 9.35013276E-07-2.07120920E-10 1.41849439E-14 2 2.10348349E+03 7.61702748E-02 3.34375055E+00 6.34803695E-03-1.36288984E-05 3 1.31573020E-08-4.67760593E-12 2.53163737E+03 9.07775332E+00 3.71410943E+03 4 12595-71-0 Br2+ cation SIGMA=2 STATWT=2 BE=8.5516481 We=368.61 REF=Burcat G3B3 HF298=1051.573+/-0.22 kJ REF=ATcT C 2011 {HF298=1068.8+/-2. kJ REF=Ruscic G3B3} Max Lst Sq Error Cp @ 500 & 1200 K 0.03% Br2+ T11/12BR 2.E -1. 0. 0.G 298.150 6000.000 D 159.80745 1 4.42008234E+00 7.84836895E-04-3.40112776E-08 5.89179003E-12-3.70146740E-16 2 1.25097677E+05 1.69598469E-01 3.50495341E+00 5.17631135E-03-8.25080372E-06 3 6.97341933E-09-2.22745077E-12 1.25259534E+05 4.44226793E+00 1.26474440E+05 4 12595-70-9 Br2- anion Sigma=2 STATWT=2 Be=4.8568093 We=130.26 REF=Burcat G3B3 HF298=-220.4+/-1.97 kJ REF=ATcT C 2011 {HF298=-253.4+/-8. kJ REF=Ruscic G3B3} Max Lst Sq Error Cp @ 400 K 0.005% Br2- T12/12BR 2.E 1. 0. 0.G 298.150 6000.000 D 159.80855 1 4.48961978E+00 3.19430227E-03-4.49365878E-09 7.81827163E-13-4.92675371E-17 2 -2.79917295E+04 1.34577149E+00 4.34176441E+00 3.93143463E-03-1.42395121E-06 3 1.22978330E-09-3.98870172E-13-2.79667740E+04 2.02975471E+00-2.65078760E+04 4 68322-97-4 Br2O BrBr-O T0= 0. SIGMA= 1. STATW= 1. A0= 0.588 B0= 0.058 C0= 0.053 Nu=804.8,236,167.3 T0= 5600. SIGMA= 1. STATW= 3. A0 1.603 B0 0.044 C0 0.042 Nu=665,137,95. T0= 7200. SIGMA= 1. STATW= 3. A0= 0.588 B0= 0.058 C0= 0.053 Nu=804.8,236,167.3 T0= 8000. SIGMA= 1. STATW= 1. A0= 0.588 B0= 0.058 C0= 0.053 Nu=804.8,236,167.3 T0= 13900. SIGMA= 1. STATW= 3. A0= 0.588 B0= 0.058 C0= 0.053 Nu=804.8,236,167.3 REF=Jacox JPCRD 32,(2003),1 ;Grant et al. JPC A 114, (2010),4254 ;Grein JPC A 114,(2010), 6157 HF298=164.9+/-2.2 kJ REF=Ruscic ATcT C {HF298=55.88+/-2. kcal REF=Burcat G3B3; HF298=168.0+/-20. kJ REF=M.W.Chase JPCRD 25 (1996), 1069} Max Lst Sq Error Cp @ 1100 K 0.16% and Cp @ 5000 K 0.12% BrBrO ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 A 175.80740 1 1.35685053E+01-1.86888434E-02 1.74969684E-05-6.04052650E-09 7.05818095E-13 2 1.58488102E+04-3.75916388E+01 4.39159502E+00 9.53670060E-03-1.49296051E-05 3 1.06507765E-08-2.60754509E-12 1.82116532E+04 9.05252777E+00 1.98327983E+04 4 BrBrO ATcT/CBR 2.O 1. 0. 0.G 2500.000 5000.000 A 175.80740 1 -3.92364143E+00 1.58744363E-02-6.61352433E-06 1.13441463E-09-7.05647980E-14 2 2.22406745E+04 5.84176864E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.98327983E+04 4 21308-80-5 Br2O Br-O-Br T0= 0. SIGMA= 2. STATW= 1. A0= 1.108 B0= 0.046 C0= 0.044 Nu=533,181,629 T0= 10050. SIGMA= 1. STATW= 3. A0= 0.894 B0= 0.030 C0= 0.029 Nu=94,202,656 T0= 10450. SIGMA= 1. STATW= 1. A0= 0.783 B0= 0.027 C0= 0.026 Nu=57,118,731 T0= 10650. SIGMA= 2. STATW= 3. B0= 0.019 Nu=36,55(2),742 T0= 12700. SIGMA= 2. STATW= 3. A0= 0.730 B0= 0.040 C0- 0.038 Nu=434,150,701 T0= 22700. SIGMA= 2. STATW= 1. A0= 0.880 B0= 0.030 C0= 0.029 Nu=409,146,816 T0= 22950. SIGMA= 2. STATW= 3. A0= 0.442 B0= 0.055 C0= 0.049 NU=470,179,1039 REF=Jacox JPCRD 32,(2003),1 ;Grant et al. JPC A 114, (2010),4254 ;Grein JPC A 114,(2010), 6157 HF298=104.6+/-1.2 kJ REF=Ruscic ATcT C {HF298=26.56+/-2. kcal REF=Burcat G3B3; HF298=107.6+/-3.5 kJ REF=M.W.Chase JPCRD 25 (1996),1069} Max Lst Sq Error Cp @ 2500 K 0.47% and Cp @ 5000 K ***2.09%*** BrOBr ATcT/CBR 2.O 1. 0. 0.G 200.000 2500.000 A 175.80740 1 -2.62634818E+01 9.89180447E-02-1.07473125E-04 4.95870096E-08-7.88470019E-12 2 1.90588457E+04 1.64572634E+02 3.06249629E+00 1.72160432E-02-3.18524669E-05 3 2.74089533E-08-8.95127816E-12 1.11348122E+04 1.35469565E+01 1.25816194E+04 4 BrOBr ATcT/CBR 2.O 1. 0. 0.G 2550.000 5000.000 A 175.80740 1 -1.41118650E+02 1.88016144E-01-8.00195128E-05 1.43268452E-08-9.30194803E-13 2 9.32793775E+04 8.70394868E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.25816194E+04 4 10031-22-8 Br2Pb see PbBr2 14312-20-0 Br2S Br-S-Br DibromoSulfur SIGMA=2 STATWT=1 IA=8.0838 IB=80.9077 IC=88.99156 Nu=412.5,404,121.4 HF298=55.647+/-4.2 kJ REF= ???? {HF298=56.99 +/-8. kJ REF=Burcat G3B3; HF298=-12.552 kJ REF=Bahn} Max Lst Sq Error Cp @ 400 K 0.24%. Br2S T12/12BR 2.S 1. 0. 0.G 200.000 6000.000 B 191.87400 1 6.77825680E+00 2.34461006E-04-9.35743572E-08 1.61723443E-11-1.01431125E-15 2 4.60865358E+03-2.03289135E+00 3.78805541E+00 1.67024808E-02-3.51351193E-05 3 3.32444128E-08-1.16655282E-11 5.07120272E+03 1.15154891E+01 6.69275760E+03 4 7789-60-8 PBr3 Phosphorous TriBromide SIGMA=6 STATWT=1 IA=84.4982 IB=84.6813 IC=160.0291 Nu=398(2),390,152,102(2) HF298=-124.26+/-8. kJ REF=Burcat G3B3 {HF298=-146.02 kJ REF=JANAF 1963} Max Lst Sq Error Cp @ 400 K 0.29%. PBr3 T 9/16P 1.BR 3. 0. 0.G 200.000 6000.000 B 270.68576 1 9.66792889E+00 3.51394559E-04-1.40306701E-07 2.42563856E-11-1.52165009E-15 2 -1.79208478E+04-1.39246016E+01 4.98198801E+00 2.65220622E-02-5.63993119E-05 3 5.37570777E-08-1.89600646E-11-1.72087357E+04 7.23226144E+00-1.49455350E+04 4 N/A PBr3+ TriBromoPhosphorus cation SIGMA=3 STATWT=2 IA=85.9126 IB=85.9475 IC=168.3404 Nu=486.2(2),325,169,105.55(2) HF298=800.36+/-10. kJ REF=Burcat G3B3 Thermal electron Max Lst Sq Error Cp @ 1200 K 0.07%. PBr3+ G3B3 calc T05/15P 1.BR 3.E -1. 0.G 298.150 6000.000 B 270.68521 1 9.63579823E+00 3.85447903E-04-1.53981671E-07 2.66298839E-11-1.67104660E-15 2 9.32643472E+04-1.26924187E+01 5.86543444E+00 1.81489937E-02-3.29218523E-05 3 2.75235549E-08-8.72390746E-12 9.39457777E+04 4.98763869E+00 9.62606335E+04 4 7782-42-5 C Carbon Solid Graphite Reference Element From B. McBride's Table based on TRC data. Max Lst Sq Error Cp @ 1300 K 0.65%. C REF ELEMENT T 3/10C 1. 0. 0. 0.S 200.000 6000.000 B 12.01070 1 1.59828070E+00 1.43065097E-03-5.09435105E-07 8.64401302E-11-5.34349530E-15 2 -7.45940284E+02-9.30332005E+00-3.03744539E-01 4.36036227E-03 1.98268825E-06 3 -6.43472598E-09 2.99601320E-12-1.09458288E+02 1.08301475E+00 0.00000000E+00 4 7782-40-3 C(cr) Diamond Calculated from Gurvich's THERMEL tables 1992. HF298=0.442+/-0.01 kcal {HF298=1.863+/-0.043 REF=ATcT C 2011; HF298=1.863+/-0.043 kJ REF=Ruscic ATcT D 2013} Max Lst Sq Error Cp @ 500 K 0.22%. C(cr) Diamond T 9/10C 1. 0. 0. 0.S 298.150 2500.000 B 12.01070 1 -4.93156088E-01 5.67032868E-03-3.10559252E-06 6.05253090E-10-1.61151482E-14 2 1.23880813E+02 1.48266451E+00-1.97308120E+00 1.34833008E-02-1.86051890E-05 3 1.42203590E-08-4.46467160E-12 3.49786832E+02 8.21622157E+00 2.22421766E+02 4 7440-44-0 C Amorphous Carbon, Acetylene black, Lamp black HF298=716.68+/-0.45 kJ REF=C.E. Moore "Selected Tables of Atomic Spectra" NSRDS-NBS Sec 3 (1970) p A6 I. {HF298=716.87+/-0.06 kJ REF=ATcT B; HF0=711.53 kJ ATcT rev value as quoted by Karton Tarnopolsky and Martin Mol Phys 2009} C L 7/88C 1 0 0 0G 200.000 6000.000 A 12.01100 1 0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 -0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 7440-44-0 C gas triplet STATWT=3 same as C singlet HF298=716.87+/-0.58 kJ REF=Ruscic ATcT C 2011 {See NASA ThermoBuild for singlet) Max Lst Sq Error Cp @ 1300 K 0.18%. C triplet T 7/15C 1. 0. 0. 0.G 200.000 6000.000 C 12.01070 1 2.61355965E+00-2.09502599E-04 1.13560743E-07-1.77761841E-11 9.11562299E-16 2 8.54326029E+04 4.14774484E+00 2.55429132E+00-3.19806406E-04 7.22951974E-07 3 -7.14799930E-10 2.58116218E-13 8.54667077E+04 4.53080427E+00 8.62191518E+04 4 14067-05-1 C+ HF298=1809.444 kJ HF0=1797.651 kJ REF=C.E. Moore "Selected Tables of Atomic Spectra" NSRDS-NBS Sec 3 (1970) p A6 I. {HF298=1809.64+/-0.06 kJ REF=ATcT B} Thermal Electron Convention. Max Lst Sq Error Cp @ 400 K 0.008% C+ g 6/98C 1.E -1. 0. 0.G 298.150 6000.000 A 12.01015 1 2.50827618E+00-1.04354146E-05 5.16160809E-09-1.14187475E-12 9.43539946E-17 2 2.16879645E+05 4.31885990E+00 2.61332254E+00-5.40148065E-04 1.03037233E-06 3 -8.90092552E-10 2.88500586E-13 2.16862274E+05 3.83454790E+00 2.17624909E+05 4 14337-00-9 C- Calculated by B. McBride from Hotop & Linenberg 1985 after finding errors in JANAF and Gurvich who adopted JANAF. HF298=588.55+/-0.06 kJ REF=ATcT B 2010 {HF298=588.314 kJ REF=B. McBride 1998 see NASA database} Thermal Electron Convention. C- g 3/98C 1.E 1. 0. 0.G 298.150 6000.000 A 12.01125 1 2.50001597E+00-1.71721376E-08 6.92832940E-12-1.20607892E-15 7.60308635E-20 2 7.00649324E+04 4.87955907E+00 2.50025151E+00-1.19774349E-06 2.28919443E-09 3 -1.98276803E-12 6.44398056E-16 7.00648930E+04 4.87847086E+00 7.08103063E+04 4 37265-94-4 AlC Aluminum Carbide Calculated from original tables of Gurvich 96 HF0=678.8+/-50. kJ {HF298=723.4+/-12. kJ REF=Allendorf/Sandia G2} Max Lst Sq Error Cp @ 1300. K 0.48%. ALC tpis96AL 1.C 1. 0. 0.G 200.000 6000.000 C 38.99224 1 4.66202530E+00-3.95402040E-04 2.33343928E-07-5.38929289E-12-2.25023109E-15 2 8.05671469E+04 4.48039739E-01 2.75165476E+00 6.74418602E-03-1.09117350E-05 3 8.39140567E-09-2.48318380E-12 8.10197377E+04 9.89866508E+00 8.20589077E+04 4 3889-77-8 CBr BROMOMETHYLIDENE RADICAL SIGMA=1 STATWT=2 IB=5.8035 WE=725.39 HF298=495.85 kJ HF0=500.1 kJ REF=Martin & Burcat JPC A 108,(2004),7752 Max Lst Sq Error Cp @ 400 K 0.13% CBR T 4/04C 1.BR 1. 0. 0.G 200.000 6000.000 C 91.91470 1 4.22276728E+00 2.88156903E-04-1.13837110E-07 1.95419868E-11-1.21993861E-15 2 5.82936956E+04 3.45831381E+00 2.86960998E+00 4.95324292E-03-5.93796515E-06 3 2.93797020E-09-4.07448826E-13 5.86073246E+04 1.01813191E+01 5.96362071E+04 4 353-59-3 CBrClF2 HALON 1211 FC-12B1 STATWT=1 SIGMA=1 IAIBIC=6.3E-113 NU=1102,872, 648,440,337,220,1150,425,290 REF=Gurvich 91 HF298=-442.19+/-5.4 kJ REF=ATcT C 2011 {HF298=-435+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1200 K 0.28% CBrCLF2 T 6/11C 1.F 2.CL 1.BR 1.G 200.000 6000.000 B 165.36421 1 1.07966238E+01 2.26676279E-03-8.90038695E-07 1.52198147E-10-9.47616870E-15 2 -5.69394126E+04-2.48667347E+01 2.10552027E+00 3.56772138E-02-5.28319040E-05 3 3.84797478E-08-1.11145080E-11-5.50004605E+04 1.77301712E+01-5.31829296E+04 4 353-58-2 CBrCL2F FC-11B2 BromoDichloroFluoroMethane SIGMA=1 STATWT=1 IAIBIC=140000. Nu=1080,838,796,502,391,336,305,217,204 REF=Gurvich 91 HF298=-239.97+/-5.4 kJ REF=ATcT C 2011 {HF298=-235+/-15 kJ REF=Gurvich 1991}. Max Lst Sq Error Cp @ 1200 K 0.23% CBrCL2F T 6/11C 1.BR 1.CL 2.F 1.G 200.000 6000.000 B 181.81850 1 1.13142710E+01 1.74468704E-03-6.87507590E-07 1.17837300E-10-7.34842454E-15 2 -3.26782355E+04-2.60573217E+01 2.46597824E+00 3.92621592E-02-6.51437480E-05 3 5.21389235E-08-1.62413736E-11-3.08617318E+04 1.64933116E+01-2.88615926E+04 4 75-62-7 CBrCl3 BromoTrichloroMethane HALON 1012 SIGMA=3 STATWT=1 IA=17.6011 IB=26.0762 IC=26.0794 REF=Burcat G3X calc. Nu=775(2),716,422,295(2),247,193(2) REF=Shimanouchi (Webbook) HF298=-42.07+/-0.82 kJ REF=ATcT A {HF298=-43.026+/- 0.7 kJ REF=ATcT C 2011; HF298=-42.+/-1 kJ REF=Mendenhall Golden Benson JPC 77,(1973),2707; HF298=-46.74 kJ REF=Burcat G3B3 calc 2008} Max Lst Sq Error Cp @ 1200 K 0.19%. CBRCL3 Bromotric T 4/07C 1.BR 1.CL 3. 0.G 200.000 6000.000 B 198.27280 1 1.17792181E+01 1.27390888E-03-5.04454158E-07 8.67357113E-11-5.42061783E-15 2 -8.92364015E+03-2.96725728E+01 2.84079870E+00 4.25731396E-02-7.69558424E-05 3 6.54733701E-08-2.13014780E-11-7.23848711E+03 1.25267742E+01-5.05982914E+03 4 75-63-8 CBrF3 Freon 1301 STATWT=1 SIGMA=3 IAIBIC=2.36E-113 NU=1084,761.4,351,1209(2), 548(2),302.7(2) HF298=-652.26-0.64 kJ REF=Ruscic ATcT D 2013 {HF298=-652.95 +/-8. kJ REF=Burcat G3B3 calc 2008; HF298=-650.59+/-1.97 kJ REF=ATcT A 2005; HF298=-648.8+/-2.3 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1300 K 0.33%. CF3Br Freon 1301 T 3/14C 1.F 3.BR 1. 0.G 200.000 6000.000 B 148.90991 1 1.02441971E+01 2.82088779E-03-1.10430609E-06 1.88474696E-10-1.17193712E-14 2 -8.21317076E+04-2.45567155E+01 1.92067214E+00 3.10919159E-02-3.85950853E-05 3 2.31847352E-08-5.46470390E-12-8.01052385E+04 1.71123451E+01-7.84483992E+04 4 506-69-3 BrCN CyanoBromide SIGMA=1 STATWT=1 IB=20.4484 Nu=403(2),582,2308 REF=Burcat G3B3 HF298=180.75+/-0.76 kJ REF=ATcT C 2011 {HF298=42.35+/-8. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 700 @ 1300 K 0.32%. BRCN T 6/11BR 1.C 1.N 1. 0.G 200.000 6000.000 B 105.92144 1 5.57029933E+00 1.80282425E-03-6.67773430E-07 1.09982564E-10-6.67484001E-15 2 1.99140823E+04-2.84827200E+00 1.81829252E+00 2.25607604E-02-4.57548013E-05 3 4.37201658E-08-1.55357595E-11 2.05194015E+04 1.42007941E+01 2.17391043E+04 4 34749-77-4 BrCN+ CyanoBromide cation SIGMA=1 STATWT=2 IB=19.8869 Nu=342,393,644,2006 REF=Burcat G3B3 HF298=1330.2=/-1.1 kJ REF=ATcT C 2011 {HF298=317.80+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.27% BrCN+ ATcT C T 7/11C 1.N 1.BR 1.E -1.G 298.150 6000.000 B 105.92089 1 5.76043623E+00 1.68131796E-03-6.36115020E-07 1.06233280E-10-6.50922050E-15 2 1.58063012E+05-3.23777997E+00 3.08376221E+00 1.30292925E-02-2.08523097E-05 3 1.72218948E-08-5.57727657E-12 1.58639668E+05 9.69962326E+00 1.59985375E+05 4 65997-98-0 BrNC SIGMA=1 STATWT=1 IA=1.006E-4 IB=IC=19.3249 Nu=2152,543,229 REF=Burcat G3B3 HF298=338.53+/-3.55 kJ REF=ATcT C 2011 {HF298=334.34+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.27%. BrNC BrIsocyanogenT 2/12BR 1.C 1.N 1. 0.G 200.000 6000.000 E 105.92144 1 5.34254476E+00 1.55902419E-03-5.79739160E-07 9.57134327E-11-5.81796888E-15 2 3.89985329E+04-2.80696580E+00 3.62229409E+00 1.12460613E-02-2.27174913E-05 3 2.25875497E-08-8.32668861E-12 3.92957307E+04 5.04088266E+00 4.07155683E+04 4 4371-77-1 CBr2 DIBROMOMETHYLENE RADICAL SIGMA=2 STATWT=1 IA=2.1936 IB=63.5591 IC=65.7527 Nu=196,598,641 T0=10000. SIGMA=2 STATWT=3 T0=14964. SIGMA=2 STATWT=1 REF=JACOX and Gurvich 1979. HF298=82.10 kcal HF0=356.89 kJ REF=Martin & Burcat JPC 108 (2004),7752 Max Lst Sq Error Cp @ 1300 K 0.5% CBr2 RADICAL T 4/04C 1.BR 2. 0. 0.G 200.000 5000.000 B 171.81870 1 7.24933213E+00-8.58902960E-04 5.63433533E-07-9.47618492E-11 4.79033481E-15 2 3.89684139E+04-6.85243356E+00 2.95655957E+00 1.69562062E-02-3.03146341E-05 3 2.54004972E-08-8.13473762E-12 3.99004119E+04 1.39613758E+01 4.13140883E+04 4 353-55-9 CBr2CLF FC-11B3 DiBromoChloroFluoroMethane SIGMA=1 STATWT=1 IAIBIC=350000. Nu=1075,806,754,462,340,307,268,161 REF=Gurvich 91 HF298=-187.44+/-5.4 kJ REF=ATcT C 2011 {HF298=-175.+/-15. kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1200 K 0.22% CFCLBr2 T 6/11C 1.F 1.CL 1.BR 2.G 200.000 6000.000 B 226.26980 1 1.14527933E+01 1.60165393E-03-6.31223530E-07 1.08199310E-10-6.74777985E-15 2 -2.63654329E+04-2.52535363E+01 3.19541516E+00 3.69113804E-02-6.18317206E-05 3 4.99000367E-08-1.56504364E-11-2.46819740E+04 1.43905762E+01-2.25437218E+04 4 594-18-3 CBr2Cl2 DiBromoDiChloroMethane SIGMA=1 STATW=1 IA=63.0261 IB=91.7719 IC=105.0258 Nu=742,707,654,377,264,240.5,229,176.6,156.8 REF=Burcat G3B3 HF298=3.39+/-1.43 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 700 & 1200 K 0.18%. CBr2Cl2 DiBromo T07/11C 1.BR 2.CL 2. 0.G 200.000 6000.000 B 242.72410 1 1.19534671E+01 1.09444301E-03-4.33949662E-07 7.46764472E-11-4.66969471E-15 2 -3.46182866E+03-2.63645603E+01 3.47890647E+00 4.14639981E-02-7.71493872E-05 3 6.70459528E-08-2.21555030E-11-1.91288551E+03 1.33777437E+01 4.07720960E+02 4 75-61-6 CBr2F2 Halon 1202 FC-12B2 SIGMA=2 IAIBIC=1693.E-115 NU=1090,623,340, 165,282,1153,367,831,330 HF298=-384.5+/-1.33 kJ REF=ATcT C 2011 {HF298=-380 +/-15 KJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1200 K 0.26% CBr2F2 FC-12B2 T 7/11C 1.F 2.BR 2. 0.G 200.000 6000.000 B 209.81551 1 1.09382687E+01 2.12037940E-03-8.32403094E-07 1.42324890E-10-8.86069092E-15 2 -5.00049177E+04-2.47517671E+01 2.86773869E+00 3.32789929E-02-4.96372935E-05 3 3.65111014E-08-1.06608303E-11-4.82071978E+04 1.47813777E+01-4.62444570E+04 4 593-95-3 CBr2O Carbonic dibromide Br2C=O SIGMA=2 STATWT=1 IA=13.7817 IB=67.6642 IC=81.446 Nu=1828,757,512,425,350,181 REF=Mom-G3B3; Vib-Shimanouchi HF298=-113.53+/-0.415 kJ REF=ATcT A {HF298=-113.5+/-0.5 kJ REF=Dunning & Pritchard JCT 4,(1972),213; HF298=-29.0+/-2 kcal REF=Burcat G3B3}. Max Lst Sq Error Cp @ 1200 K 0.30% CBr2O T 1/11C 1.BR 2.O 1. 0.G 200.000 6000.000 B 187.81810 1 8.10257253E+00 1.88223538E-03-7.23472154E-07 1.22063221E-10-7.53150773E-15 2 -1.63621890E+04-1.01625871E+01 2.60045459E+00 2.78892083E-02-5.15700455E-05 3 4.64199122E-08-1.59636621E-11-1.52979359E+04 1.58174272E+01-1.36544427E+04 4 4471-18-5 CBr3 TRIBROMOMETHYL RADICAL SIGMA=6 STATWT=2 IA=IB=67.8823 IC=135.3705 Nu=[773(2)],325.2,241,157.4(2) REF=B97-1/Aug.VTZ +[] JACOX HF298=55.50 kcal REF=Martin & Burcat JPC A 108 (2004),7752 {HF298=207.5+/-7. kJ REF=King Golden & Benson JPC 75,(1971),987 exper; HF298=231.6+/-2.9 kJ REF=Paddison & Tschuikov-Roux JPC A 102, (1998),6191; HF298=195.3+/-5 kJ REF=Setula PCCP 2, (2000),3807; HF298=224.0+/-8.2 kJ REF=Marshall Srinivas Schvartz JPC A 109, (2005),6731; HF298=221.6+/-8.0 kJ REF=Burcat G3B3 calc (2006).} Max Lst Sq Error Cp @ 1200 K 0.14% CBr3 T10/06C 1.BR 3. 0. 0.G 200.000 6000.000 B 251.72270 1 9.23234074E+00 7.99416500E-04-3.16167100E-07 5.43171578E-11-3.39266686E-15 2 2.49561490E+04-1.34096936E+01 4.24874806E+00 2.27424021E-02-3.91200366E-05 3 3.19712338E-08-1.00758327E-11 2.59381309E+04 1.03538320E+01 2.79285250E+04 4 594-15-0 CBr3Cl TriBromoChloro Methan SIGMA=3 STATWT=1 IA=97.3442 IB=97.3824 IC=133.6160 Nu=742,645.5,643.5,327,215.5(2),210,145(2) REF=Burcat G3B3 HF298=53.03+/-1.5 kJ REF=ATcT C 2011 {HF298=65.+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 700 & 1200 K 0.17 CBR3CL TriBromo T07/11C 1.BR 3.CL 1. 0.G 200.000 6000.000 B 287.17540 1 1.20556145E+01 9.88123508E-04-3.91913458E-07 6.74560817E-11-4.21876873E-15 2 2.50679458E+03-2.65548046E+01 4.24224713E+00 3.84130925E-02-7.18290877E-05 3 6.26374080E-08-2.07485981E-11 3.92645675E+03 1.00410875E+01 6.37800664E+03 4 353-54-8 CBr3F TriBromoFluoroMethane SIGMA=3 STATWT=1 IA=79.2965 IB=79.3326 IC=135.2317 Nu=1129,705,702,388,297.5(2),214,151(2) REF=Burcat G3B3 HF298=-132.3+/-1.5 kJ REF=ATcT C 2011 {HF298=-120.+/-15. kJ REF=Gurvich 91 est}. Max Lst Sq Error Cp @ 1200 K 0.20%. CBr3F T 7/11C 1.F 1.BR 3. 0.G 200.000 6000.000 B 270.72110 1 1.15902445E+01 1.45760167E-03-5.74056035E-07 9.83587024E-11-6.13236876E-15 2 -1.97278365E+04-2.54447111E+01 3.96251596E+00 3.50682619E-02-6.07742020E-05 3 5.06033152E-08-1.62938746E-11-1.82074135E+04 1.09721334E+01-1.59119419E+04 4 558-13-4 CBr4 TetraBromoMethane SIGMA=12 STATWT=1 IA=IB=IC=133.1264 NU=122(2), 182(3),267,672(3) REF=Martin & Burcat JPC 108 (2004),7752 + Shimanouchi HF298=102.01+/-1.05 kJ REF=ATcT C 2011 {HF298=28.49+/-1.5 kcal HF0=148.90 kJ REF=Martin & Burcat JPC 108 (2004),7752; HF298=28.68+/-3.6 kcal REF=Gurvich 91; HF298=35.1 kcal REF=Dittmer & Niemann Phylips J. Res 37,(1982),1; HF298=19.0 kcal Ref=Kudchadker & Kudchadker JPCRD 4,(1975),457; HF298=25.23+/-0.8 kcal REF=Paddison & Tschuikow-Roux JPC A 102, (1998),6191; HF298=20.05 kcal REF=Binkerton et al JCT 16,(1984},661; HF298=18.9 kcal REF=NBS 1982; HF298=12. kcal REF=JANAF 1985} Max Lst Sq Error Cp @ 1200 K 0.14%. CBr4 T04/04C 1.BR 4. 0. 0.G 200.000 6000.000 B 331.62670 1 1.21245741E+01 9.15750324E-04-3.63156485E-07 6.25001719E-11-3.90854515E-15 2 1.04626368E+04-2.67954406E+01 5.10358598E+00 3.39593343E-02-6.24045027E-05 3 5.36483603E-08-1.75710183E-11 1.17592386E+04 6.21074038E+00 1.43366428E+04 4 3889-76-7 CCl CHLOROMETHYLIDENE REF=Gurvich 1991 POLYNOMIALS FROM ORIGINAL TABLE. HF0=428.86 kJ REF=Kumaran et al JPC A 101,(1997),8653 HF298=432.61 kJ Max Lst Sq Error Cp @ 400 K 0.33% CCL g 8/99C 1.CL 1. 0. 0.G 200.000 6000.000 B 47.46340 1 4.17004432E+00 3.81512193E-04-1.31550106E-07 2.76232662E-11-2.22142338E-15 2 5.06890146E+04 2.94940729E+00 3.76699432E+00-1.49297520E-03 9.61147378E-06 3 -1.27137798E-08 5.27369513E-12 5.09118011E+04 5.66470872E+00 5.20308543E+04 4 69773-94-0 or 106182-15-4 CCl+ Methyliumylidene chloro SIGMA=1 STATWT=1 Be=0.78288 We =1172 WeXe=5.0 De~1.9E-4 ALPHAE~0.00672 HF298=1288.2+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.21%. CCl+ HF298=1288 T 2/16C 1.CL 1.E -1. 0.G 298.150 6000.000 C 47.46285 1 3.85411864E+00 7.49060875E-04-2.54333495E-07 4.32167243E-11-2.67897385E-15 2 1.53657262E+05 3.12063974E+00 3.23639037E+00 6.26471824E-04 3.91937049E-06 3 -5.65565980E-09 2.26281088E-12 1.53916671E+05 6.75674554E+00 1.54933965E+05 4 117129-77-8 CCl- Methylidyne, chloro anion SIGMA=1 STATWT=1 Be=0.491766 We=441. WeXe~0.5 ALPHAE~0.00672 De~1.9E-4 HF298=425.88+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 500 K & 1200 K 0.04% CCl- HF298=425. T 2/16C 1.CL 1.E 1. 0.G 298.150 6000.000 D 47.46395 1 4.38809865E+00 4.89139078E-04-4.72602409E-08 8.17120084E-12-5.12659937E-16 2 4.98586964E+04 1.22377250E+00 3.24227380E+00 5.87489212E-03-9.96318451E-06 3 8.31672366E-09-2.63306904E-12 5.00663260E+04 6.59968089E+00 5.12212987E+04 4 1111-89-3 CClD3 MethylChloride-d3 SIGMA=3 STATWT=1 IA=1.0721 IB=IC=7.8962 Nu=2373.6(2),2214,1094(2),1065,784(2),690 HF298=-24.833 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 & 6000 K 0.56%. CD3Cl MethylChl T 3/16C 1.D 3.CL 1. 0.G 200.000 6000.000 C 53.50571 1 5.82565858E+00 6.78257594E-03-2.53099017E-06 4.18865852E-10-2.55046734E-14 2 -1.50002569E+04-7.12525398E+00 2.49294779E+00 7.45078195E-03 1.70355781E-05 3 -2.90530068E-08 1.25443045E-11-1.36698322E+04 1.21263117E+01-1.24963795E+04 4 1691-88-9 CClF RADICAL SIGMA=1 STATWT=1 A0=2.349 B0=0.214 C0=0.196 NU=1156,449,759 T0=25277.8 SIGMA=1 STATWT=1 A0=2.349 B0=0.214 C0=0.196 NU=1274,392,722 REF=Jacox 94 HF298=25.876+/-30. KJ REF=Gurvich 91 Max Lst Sq Error Cp @ 1300 K 0.20%. CFCL g 9/99C 1.F 1.CL 1. 0.G 200.000 6000.000 B 66.46180 1 5.94292685E+00 1.09262734E-03-4.31688315E-07 7.39218712E-11-4.51750496E-15 2 1.08570002E+03-3.48119469E+00 2.95153844E+00 9.82190319E-03-8.63478127E-06 3 1.86445560E-09 6.70154274E-13 1.86424703E+03 1.17893425E+01 3.10851439E+03 4 353-49-1 COClF CARBONIC CHLORIDE FLUORIDE SIGMA=1 STATWT=1 IA=7.1823 IB=16.2392 IC=23.4215 NU=1868,1095,776,667,501,415 HF298=-412.547+/-8 kJ REF=Burcat G3B3 {HF298=-426.8+/-33 KJ REF=JANAF 61; HF298=-427.+/-20 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1300 K 0.36%. COFCL T01/09C 1.O 1.F 1.CL 1.G 200.000 6000.000 B 82.46120 1 7.36494485E+00 2.62710462E-03-1.01273314E-06 1.71175837E-10-1.05744900E-14 2 -5.22709049E+04-1.02064249E+01 1.75554389E+00 2.23375897E-02-2.90814416E-05 3 1.93455212E-08-5.21729559E-12-5.09127525E+04 1.77760452E+01-4.96176665E+04 4 1691-89-0 CClF2 RADICAL STATWT=2 IAIBIC=3700.E-117 NU=1148,1208,761,599,400,350 REF=TSIV 91 HF298=-275.+/-25 KJ Max Lst Sq Error Cp @ 1300 K 0.29% CF2CL tpis91C 1.F 2.CL 1. 0.G 200.000 6000.000 B 85.46021 1 8.02826537E+00 2.01883629E-03-7.90446242E-07 1.34920166E-10-8.38987185E-15 2 -3.59242877E+04-1.26213146E+01 2.23327502E+00 2.07400983E-02-2.34004409E-05 3 1.18983365E-08-2.08808316E-12-3.44781789E+04 1.65915805E+01-3.30747092E+04 4 75-72-9 CClF3 CHLOROTRIFLUOROMETHANE FC-13 SIGMA=3 IAIBIC=9450. NU=1216(2),1108,782,562(2),475,347(2) HF298=-710.02+/-2.19 kJ REF=ATcT A {HF298=-710.3+/-0.73 kJ REF=ATcT C 2011; HF298=-709.9 kJ REF=Burcat G3B3 calc 2008; HF298=-704.2 kJ REF=Gurvich 91; HF298=-707.93+/-3.3 KJ REF=JANAF} Max Lst Sq Error Cp @ 1300 K 0.34%. CF3CL FC-13 ATcT/AC 1.F 3.CL 1. 0.G 200.000 6000.000 B 104.45861 1 1.00910272E+01 2.97814049E-03-1.16598694E-06 1.99015814E-10-1.23754356E-14 2 -8.90715215E+04-2.52797602E+01 1.20856943E+00 3.31175441E-02-4.09170603E-05 3 2.42831659E-08-5.60239796E-12-8.69114408E+04 1.91836730E+01-8.53952909E+04 4 506-77-4 ClCN CYANOGEN CHLORIDE SIGMA=1 STATWT=1 B0=0.199165 D0=5.547E-8 NU=2215.59,738.28,378.43(2) x11=-3.19 x12=-2.46 x13=-1.74 x22=0.56 x23=-7.24 x33=-12.63 G22=-0.31 W0=33. ALPHA1=8.252E-4 ALPHA2=-5.447E-4 ALPHA3=1.072E-3 HF298=134.2+/-2 kJ REF=Gurvich 91 {HF298=135.78+/-0.45 kJ REF=Ruscic ATcT 2013; HF298=135.74+/-0.4 kJ REF=ATcT C 2011; HF298=137.95 kJ REF=JANAF 66; HF298=131.8+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.31 CLCN g 6/95CL 1.C 1.N 1. 0.G 200.000 6000.000 A 61.47014 1 5.50695722E+00 1.92900942E-03-7.01635240E-07 1.16370132E-10-7.08640517E-15 2 1.43038737E+04-3.78628388E+00 2.18028080E+00 1.88165628E-02-3.56400199E-05 3 3.30835082E-08-1.15967167E-11 1.49090432E+04 1.16835833E+01 1.61404581E+04 4 37612-72-9 ClCN+ CyanoChloride cation SIGMA=1 STATWT=2 IB=13.8738 Nu=309,378,820,2000 REF=Burcat G3B3 HF298=1333.33+/-0.95 kJ REF=ATcT C 2011 {HF298=315.75+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.29% ClCN+ ATcT C T 7/11C 1.N 1.CL 1.E -1.G 298.150 6000.000 B 61.46959 1 5.65936174E+00 1.78417199E-03-6.76172515E-07 1.13042149E-10-6.93124610E-15 2 1.58450281E+05-3.88215214E+00 3.23115824E+00 1.10445824E-02-1.57843785E-05 3 1.22019509E-08-3.81984099E-12 1.59024702E+05 8.10856711E+00 1.60361825E+05 4 75754-69-7 ClNC biradical SIGMA=1 STATWT=1 IA=2.030 IB=IC=13.3938 Nu=238,696,2163 REF=Burcat G3B3 HF298=316.59+/-2.4 kJ REF=ATcT C 2011 {HF298=313.72+/-8. kJ REF=Burcat G3B3} Maz Lst Sq Error Cp @ 1300 K 0.28%. CLNC biradical T 8/12CL 1.C 1.N 1. 0.G 200.000 6000.000 C 61.47014 1 5.24520983E+00 1.65607232E-03-6.17161004E-07 1.02039375E-10-6.20878880E-15 2 3.63627999E+04 1.28383222E+00 3.65201386E+00 9.22570877E-03-1.61708945E-05 3 1.50361222E-08-5.36299854E-12 3.66935927E+04 8.85764025E+00 3.80768079E+04 4 2602-42-8 COCl CARBONYL CHLORIDE SIGMA=1 STATWT=2 IA=0.5522 IB=14.8280 IC=15.3802 NU=1880,570,281 T0=18000. STATWT=2 SIGMA=1 HF298=-16.+/-10. kJ REF=Gurvich 91 {HF298=-62.8+/-42 kJ REF=JANAF 65; HF298=-19.36+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.29%. COCL tpis91C 1.O 1.CL 1. 0.G 200.000 6000.000 B 63.46280 1 5.46109681E+00 1.53416662E-03-6.06548659E-07 1.06932259E-10-6.72990016E-15 2 -3.71325121E+03 2.14141486E-01 3.44771557E+00 1.13354153E-02-2.12290024E-05 3 2.03469234E-08-7.41213465E-12-3.30525986E+03 9.73675211E+00-1.92434671E+03 4 1605-72-7 CCl2 DICHLOROMETHYLENE SIGMA=2 T0(STATWT)=0(1),1000(3) IA=1.6707 IB=22.7097 IC=24.4070 NU=730,757.9,335.2 HF298=238.1+/-1.7 HF0=230.5 kJ REF=IUPAC 2003 Ruscic et al JPCRD 34,(2005),573 {HF298=231.697+/-8. kJ REF=Burcat G3B3} CCl2 IU3/03C 1.CL 2. 0. 0.G 200.000 6000.000 A 82.91670 1 0.80836736E+01-0.11686005E-02 0.47029320E-06-0.81695078E-10 0.51447645E-14 2 0.25307376E+05-0.14232761E+02 0.96645165E+00 0.26370954E-01-0.34655778E-04 3 0.14693679E-07-0.66489549E-13 0.26683995E+05 0.20047532E+02 0.27867073E+05 4 55945-51-2 CCl2+ Dichloromethylene cation SIGMA=2 STATWT=2 IA=0.6411 IB=25.5477 IC=26.1888 Nu=1213,749,352 HF298=1126.42+/-8. kJ REF=Burcat G3B3 Thermal Electron {HF298=888.2 kJ REF=Lias Liebman Levine JPCRD 13,(1984),695} Max Lst Sq Error Cp @ 1300 K 0.23%. CCl2+ T12/14C 1.CL 2.E -1. 0.G 298.150 6000.000 C 82.91555 1 5.94319596E+00 1.07979812E-03-4.22234679E-07 7.20098958E-11-4.47523825E-15 2 1.33469488E+05-2.60195033E+00 3.05447592E+00 1.04645600E-02-1.21669589E-05 3 6.78427438E-09-1.46805731E-12 1.34195386E+05 1.19686951E+01 1.35476414E+05 4 1691-90-3 CCl2F RADICAL STATWT=2 IAIBIC=12000.E-117 NU=747,919,1143,300,400,350 REF= TSIV 91 HF298=-105.+/-20 KJ Max Lst Sq Error Cp @ 1300 K 0.24% CFCL2 RUS 91C 1.F 1.CL 2. 0.G 200.000 6000.000 C 101.91450 1 8.43494631E+00 1.61095820E-03-6.32734606E-07 1.08218634E-10-6.73872264E-15 2 -1.55335532E+04-1.33240848E+01 2.48480800E+00 2.32678936E-02-3.17729264E-05 3 2.09727276E-08-5.43785295E-12-1.41617230E+04 1.60941173E+01-1.26285253E+04 4 75-71-8 CCl2F2 DICLORODIFLUOROMETHANE FREON-12 SIGMA=2 STATWT=1 IAIBIC=24900. NU=1098, 667,454.2,261.5,322,922,437,1169,442 REF=Gurvich 91 HF298=-495.81+/-1 kJ REF=ATcT C 2011 {HF298=-490.8 kJ. REF=TRC-6/89} Max Lst Sq Error Cp @ 1200 K 0.29%. CF2CL2 FREON-12 T 6/11C 1.F 2.CL 2. 0.G 200.000 6000.000 B 120.91291 1 1.06592482E+01 2.40830053E-03-9.45665269E-07 1.61716164E-10-1.00690307E-14 2 -6.33828537E+04-2.63364834E+01 1.43593509E+00 3.76738346E-02-5.53363470E-05 3 3.99081002E-08-1.14079923E-11-6.13190917E+04 1.89063992E+01-5.96318965E+04 4 75-44-5 CCL2O PHOSGEN SIGMA=2 STATWT=1 A0=0.2641425 B0=0.1159121 C0=0.0804625 Nu=1827,567,285,850,440,580 HF298=-52.46 Kcal REF=Gurvich 91 {HF298=-219.03 +/-0.27 kJ REF=ATcT C 2011; HF298=-220.5 kJ REF=Burcat G3B3 calc 2008} COCL2 RUS 91C 1.O 1.CL 2. 0.G 200.000 6000.000 B 98.91580 1 7.86018378E+00 2.13271500E-03-8.22077158E-07 1.38951133E-10-8.58406653E-15 2 -2.91056423E+04-1.19011907E+01 1.70787910E+00 2.89369464E-02-4.93289116E-05 3 4.16910139E-08-1.37057391E-11-2.78350932E+04 1.76202114E+01-2.63996315E+04 4 3170-80-7 CCl3 TRICHLOROMETHYL RADICAL SIGMA=6 STATWT=2 IA=IB=26.7361 IC=53.4723 NU=898(2),460,450,240 REF=JANAF HF298=17.0+/-0.6 Kcal REF= Hudgens et al JPC 95,(1991),4400 {HF298=79.496 kJ REF=Barin 87} Max Lst Sq Error Cp @ 1200 K 0.20%. CCl3 Radicals S09/01C 1.CL 3. 0. 0.G 200.000 6000.000 B 118.36910 1 8.86167674E+00 1.18055486E-03-4.65765318E-07 7.98915627E-11-4.98464418E-15 2 5.60193095E+03-1.57461775E+01 2.66358332E+00 2.71296370E-02-4.42402957E-05 3 3.46851463E-08-1.05866977E-11 6.88202237E+03 1.41172615E+01 8.55468332E+03 4 75-69-4 CCl3F TRICHLOROFLUOROMETHANE FC-11 SIGMA=3 STATWT=1 IAIBIC=58200. Nu=1081, 536,350,846(2),395(2),243(2) REF=Gurvich 91 HF298=-290.67+/-1.12 kJ REF=ATcT C 2011 {HF298=-283.7 kJ REF=TRC 6/89} Max Lst Sq Error Cp @ 1200 K 0.25%. CCL3F FC-11 T 7/11C 1.F 1.CL 3. 0.G 200.000 6000.000 B 137.36720 1 1.11913531E+01 1.87182223E-03-7.37586831E-07 1.26418446E-10-7.88344911E-15 2 -3.87724073E+04-2.79829261E+01 1.78320835E+00 4.15078790E-02-6.83507494E-05 3 5.43232731E-08-1.68194876E-11-3.68314630E+04 1.73140424E+01-3.49593662E+04 4 76-06-2 CCL3NO2 TriChloroNitroMethane (Chloropicrin) SIGMA=3 STATWT=1 IA=56.0237 IB=59.0389 IC=64.9494 Ir(NO2)=1.8102 ROSYM=2 V(3)=480. cm-1 Nu=1732,1381, 876,846.5,835.5,698.5,671,435,428,291,289.5,283,201,198 HF298=-17.213+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1200 K 0.33%. CCL3NO2 TriClNO2MeT 7/16C 1.CL 3.N 1.O 2.G 200.000 6000.000 B 164.37434 1 1.46436905E+01 3.88471604E-03-1.50081510E-06 2.52846967E-10-1.56171650E-14 2 -1.37874289E+04-4.31996496E+01 3.36917241E+00 4.79665038E-02-7.30231300E-05 3 5.62559368E-08-1.73036618E-11-1.12561966E+04 1.20156463E+01-8.66186847E+03 4 109026-11-1 CCl3O* Trichloromethoxy Radical SIGMA=3 IA=33.36892 IB=34.98685 IC=51.86822 STATWT=2 NU=175,727,541,453,356,354,313,223,194 REF=Bozzelli, JPC,105,(2001), 4504 HF298=-4.4 kcal REF=NIST 2001 {HF298=-7.878+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 400 K 0.33% CCL3O* T 9/10C 1.CL 3.O 1. 0.G 200.000 6000.000 B 134.36820 1 1.21093894E+01 9.36188096E-04-3.72342703E-07 6.42049572E-11-4.02053226E-15 2 -6.08149467E+03-2.98031752E+01 2.65170573E+00 5.01861338E-02-1.01041390E-04 3 9.29329451E-08-3.19959758E-11-4.51122886E+03 1.36545091E+01-2.21415333E+03 4 317-80-7 CCl4 Liquid CARBONTETRACHLORIDE From Barin 87 table. HF298=-128.22+/-0.49 kJ REF=Ruscic ATcT D 2013 {HF298=-132.842 kJ REF=Barin 1987} Max Lst Sq Error Cp @ 300 K negligible. CCl4 Liquid B 87C 1.CL 4. 0. 0.L 298.150 349.300 C 153.82150 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.61561432E+01-3.30745123E-04 5.10744036E-07 3 0.00000000E+00 0.00000000E+00-2.02279992E+04-6.59741061E+01-1.54212335E+04 4 3170-80-7 CCl4 CARBONTETRACHLORIDE SIGMA=12 IAIBIC=118000.E-117 NU=797(3),460,315(3), 220(2) HF298=-95.6+/-2.5 kJ REF=Gurvich 1991/Manion JPCRD 31(2002),123. {HF208=-95.367+/-0.55 kJ REF=ATcT A; HF298=-96.5 kJ REF=Burcat G3B3 calc} HF298(liq)=-130.089+/-0.73 kJ REF=ATcT C Max Lst Sq Error Cp @ 1200 K 0.21% CCL4 tpis91C 1.CL 4. 0. 0.G 200.000 6000.000 B 153.82150 1 1.16219486E+01 1.43587698E-03-5.68084026E-07 9.76193732E-11-6.09835495E-15 2 -1.53554331E+04-3.02030041E+01 2.19698663E+00 4.41047270E-02-7.81537067E-05 3 6.55173998E-08-2.10841442E-11-1.35423579E+04 1.44892060E+01-1.14979716E+04 4 13776-70-0 CD METHYLIDENE-D RAD SIGMA=1. T0=0(2) Be=7.808 De=4.32E-4 WE=2100.35 WEXE=34.16 ALFAE=.212 T0=17.22(4) Be=7.1047 De=4.38E-04 We=2269.4 WeXe=44.09 ALPHAE=0.272 T0=23182(4) WE=2203.3 WEXE=49.39 BE=8.032 De=4.5E-04 ALFAE=.266 T0=25993(2) WE=1652.5 WEXE=123.8 BE=7.171 De=6.36E-04 ALFAE=.341 T0=31828(2) WE=2081.3 WEXE=66.79 BE=7.880 De=4.5E-04 ALFAE=0.283 REF=Kalemos et al JCP 111,(1999),9536 HF0=596.251 kJ HF298=599.708 kJ REF=CH MAX LST SQ ERROR CP @ 6000 K 0.55 % CD T 4/06C 1.D 1. 0. 0.G 200.000 6000.000 B 14.02480 1 3.12159946E+00 1.22246369E-03-3.52530446E-07 4.35886600E-11-1.15870153E-15 2 7.11275487E+04 5.04975196E+00 3.59768931E+00-7.15438828E-04 1.32349970E-06 3 6.45324158E-10-8.17111686E-13 7.10744901E+04 2.86433698E+00 7.21279247E+04 4 13776-70-8 CD A 4sigma- excited state only STATWT=4 T0=0. Be=7.1047 De=4.38E-04 WE=2269.4 WEXE=44.09 ALPHAE=0.266 REF=Kalemos et al JCP 111,(1999),9536 HF0=667.158 kJ REF=ATcT A+ for HF0 of CH Lst Sq Error Cp @ 1300 K 0.29% CD excited 4si T 4/06C 1.D 1. 0. 0.G 200.000 6000.000 B 14.02480 1 2.99153468E+00 1.44504773E-03-5.01813920E-07 8.17479089E-11-4.92249048E-15 2 7.96881554E+04 5.39879690E+00 3.56919380E+00-4.83086041E-04 6.29957756E-07 3 1.37526089E-09-1.07973250E-12 7.95888897E+04 2.60824847E+00 8.06393466E+04 4 N/A CDCLO Deutherated Formyl Chloride SIGMA=1 STATWT=1 IA=1.4702 IB=14.1275 IC=15.5977 REF=Burcat G3B3 Nu=2204,1749,986,781,701,456 REF=Jacox Webbook NIST 2915 HF0=-44.844 kcal REF=from Ruscic's HF0 of CHCLO {HF0=-45.283 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.46%. CDClO Formyl Ch T05/15C 1.D 1.O 1.CL 1.G 200.000 6000.000 B 65.47690 1 6.18042262E+00 3.70260174E-03-1.40324887E-06 2.34592735E-10-1.43839621E-14 2 -2.52616700E+04-5.52155766E+00 2.33913254E+00 1.43071599E-02-1.19883090E-05 3 4.44450989E-09-4.02509034E-13-2.41691599E+04 1.43948317E+01-2.29331618E+04 4 676-49-3 CDH3 METHANE-D STATWT=1. SIGMA=3. A0=C0=5.25 B0=3.878 NU=2945,2200,1300, 3017(2),1471(2),1155(2) HF298=-78.45 KJ REF=BURCAT (1980) MAX LST SQ ERROR Cp @ 6000 K 0.63%. CDH3 Deutheromet T10/09C 1.D 1.H 3. 0.G 200.000 6000.000 B 17.04862 1 2.55799217E+00 9.22628621E-03-3.29648085E-06 5.29968893E-10-3.16256671E-14 2 -1.08327706E+04 6.34865342E+00 5.01593561E+00-1.33450074E-02 5.22404773E-05 3 -5.40961815E-08 1.91709167E-11-1.07013575E+04-2.41932262E+00-9.43531248E+03 4 3017-23-0 DCN Cyanic acid-d SIGMA=1 STATWT=1 B0=1.20301 Nu=611(2),2013,2757 REF=Burcat G3B3 HF0=30.69+/-1.6 kcal REF=from HF0=30.993 kcal of HCN {HF0=29.01+/-2.kcal Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.40%. DCN T12/15D 1.C 1.N 1. 0.G 200.000 6000.000 B 28.03154 1 4.04223983E+00 3.11295993E-03-1.12561776E-06 1.82405347E-10-1.09449228E-14 2 1.40080141E+04 5.89955595E-01 2.07545259E+00 1.34965114E-02-2.36749060E-05 3 2.22089573E-08-7.90497291E-12 1.43716226E+04 9.69845615E+00 1.54212870E+04 4 34530-83-9 DN=C=O Isocyanic acid-d SIGMA=1 STATWT=1 IA=0.1694 IB=8.2365 IC=8.4060 Nu=2607,2231,1310,579,475.4,603 HF298=-30.692+/-2. kcal REF=Burcat G3B3; vib=Jacox NIST Webbook 2016 Max Lst Sq Error cp @ 1300 K 0.45%. DN=C=O Isocyanic T05/16D 1.N 1.C 1.O 1.G 200.000 6000.000 B 44.03094 1 5.56467420E+00 4.10115183E-03-1.50908303E-06 2.47448856E-10-1.49712830E-14 2 -1.74637747E+04-3.91694832E+00 2.09303071E+00 1.95378044E-02-3.13501845E-05 3 2.76819079E-08-9.57333796E-12-1.67103651E+04 1.27929854E+01-1.54447259E+04 4 24286-05-3 CDO FORMYL-D RAD STATWT=2. SIGMA=1 A0=14.8803888 B0=1.28210559 C0=1.1733573 NU=858,1814,1910 Calculated from original tables of direct summation HF0=40.52 kJ REF=Marenich & Boggs JCP 107 (2003),2343 MAX LST SQ ERROR CP @ 1500 K 0.66% CDO IU5/03C 1.D 1.O 1. 0.G 200.000 6000.000 A 30.02420 1 3.94049716E+00 3.05762633E-03-9.52036760E-07 1.60149611E-10-1.09618875E-14 2 3.47656882E+03 3.86074826E+00 3.95151630E+00-9.48107671E-04 1.00805008E-05 3 -1.02322511E-08 3.34361621E-12 3.71808874E+03 4.89958505E+00 4.92451113E+03 4 14863-68-4 CD2 METHYLENE-D2 RAD SIGMA=2. T0=0(3)=30300(1) IA=.0744 IB=.60878 IC=.6831 NU=2115,767,2345 T0=2600(1) IA=.24223 IB=.50049 IC=.74272 NU=2209,926,2273 T0=9700(1) IA=.06458 IB=.6511 IC=.71567 NU=2093,545,2338 HF298=382.59 kJ REF=Burcat 1980 MAX LST SQ ERROR CP @ 1300K 0.62% . CD2 Deutherometh T10/09C 1.D 2. 0. 0.G 200.000 6000.000 B 16.03890 1 3.55917214E+00 3.53718129E-03-1.33967043E-06 2.24531142E-10-1.38201140E-14 2 4.47238493E+04 3.13097669E+00 3.55503203E+00 3.36946943E-03-3.50280157E-06 3 4.99692869E-09-2.45123455E-12 4.48272726E+04 3.42740741E+00 4.60147381E+04 4 1664-98-8 CD2O METHANAL-D2 (FORMALDEHIDE-D2) STATWT=1. SIGMA=2 IA=.59244 IB=2.5995 IC=3.2048 NU=2056,1700,1106,2160,990,938 HF298=-27.46 kcal REF=CHAO,WILHOIT & HALL Thermochim Acta 41,(1980),41 MAX LST SQ ERROR CP @ 1300 K 0.63%. CD2O Deutherofor T10/09C 1.D 2.O 1. 0.G 200.000 6000.000 B 32.03830 1 4.54380396E+00 5.25980400E-03-1.98609445E-06 3.31195714E-10-2.02706996E-14 2 -1.57678237E+04-1.13269234E+00 4.16836024E+00-5.70481644E-03 3.41173783E-05 3 -3.87222967E-08 1.42698131E-11-1.50392044E+04 3.81897493E+00-1.38183296E+04 4 2122-44-3 CD3 METHYL-D3-RAD SIGMA=6. IA=IB=.596 IC=1.191 T0=0(2),46200(2) NU=2153, 463,2381(2),1026(2) HF298=138.69 kJ REF=BURCAT(1980) MAX LST SQ ERROR Cp @ 1300K 0.57% CD3 Methyl-D3 H T11/09C 1.D 3. 0. 0.G 200.000 6000.000 B 18.05301 1 4.27316847E+00 5.31056228E-03-1.95678218E-06 3.21063633E-10-1.94298936E-14 2 1.49889943E+04-1.37287229E+00 3.37702068E+00 5.53122956E-03 6.84089904E-07 3 -2.45104866E-09 7.87290824E-13 1.54262017E+04 3.99875126E+00 1.66804779E+04 4 558-21-4 CD3F MethylFluoride d3 SIGMA=3 STATWT=1 IA=1.070 IB=4.1144 IC=4.1145 Nu=2313(2),2176,1200,1105(2),1014,924(2) HF298=-62.408+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.74%. CD3F MethylFluo T 2/16C 1.D 3.F 1. 0.G 200.000 6000.000 C 37.05141 1 5.30617978E+00 7.34135604E-03-2.75514552E-06 4.57646730E-10-2.79362055E-14 2 -3.38535012E+04-5.91595590E+00 3.90950759E+00-6.71326041E-03 5.20127604E-05 3 -6.36369162E-08 2.47500094E-11-3.26174378E+04 5.57294515E+00-3.14047457E+04 4 43380-64-9 D2N-DC=O Formamid-D3 SIGMA=1 STATWT=1 IA=1.7771 IB=8.3236 IC=10.1007 Ir(ND2)=0.35 estim. ROSYM=2 V(3)=890. cm-1 Nu=2755,2590,2195,1807,1350,1122, 1051,879,875,487.5,480,[59.5 int. rotat] HF298=50.901+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 0.55%. D2N-DC=O Formamid T05/16D 3.N 1.C 1.O 1.G 200.000 6000.000 C 48.05915 1 7.01232546E+00 7.87171839E-03-2.90255955E-06 4.76634233E-10-2.88677818E-14 2 -2.84647713E+04-8.26575240E+00 2.40033487E+00 2.06954446E-02-1.71111428E-05 3 8.19900610E-09-1.75439204E-12-2.71139375E+04 1.57305725E+01-2.56142315E+04 4 13031-32-8 CD3NO2 Nitro-Methane D3 STATWT=1 SIGMA=3 IA = 6.96802 IB = 10.1365 IC = 15.945 IRED=0.88227 V(2)=0.16 kcal/mole ROSYM=2 NU = 435,542,631,885,942,1038,1046, 1075,1404,1548,898,2147,2283,2317 HF298= -14.768 kcal/mole REF = A. Burcat TAE Report 824a May 1999 Max Lst Sq Error Cp @ 1300 K 0.61% CD3NO2 T01/00C 1.D 3.N 1.O 2.G 200.000 6000.000 B 64.05885 1 8.82522748E+00 9.35166732E-03-3.53835387E-06 5.90989862E-10-3.62227246E-14 2 -1.13067808E+04-2.08804860E+01 2.37203218E+00 1.42408389E-02 2.16286890E-05 3 -4.09339693E-08 1.78857173E-11-8.89033378E+03 1.55850830E+01-7.43151250E+03 4 558-20-3 CD4 METHANE-D4 RRHO Calc. STATWT=1. SIGMA=12. A0=B0=C0=2.634 NU=2109, 1092(2),2259(3),996(3) HF298=-89.01 kJ REF=BURCAT (1980) MAX LST SQ ERROR Cp @ 1300K 0.70%. CD4 RRHO T11/09C 1.D 4. 0. 0.G 200.000 6000.000 B 20.06711 1 4.47456422E+00 8.07346740E-03-3.01512284E-06 4.99192486E-10-3.04024908E-14 2 -1.28595339E+04-4.90478714E+00 4.03497880E+00-6.68326721E-03 4.60176684E-05 3 -5.34358562E-08 2.00681750E-11-1.19217982E+04 1.32580553E+00-1.07053813E+04 4 558-20-3 CD4 METHANE-D4 ANHARMONIC. DATA AS FOR RRHO. X11=-13.6 X12=-1.54 X13=-40.6 X14=-2.2 X22=-.2 X23=-4.8 X24=-10.9 X33=-9.6 X34=-12.7 X44=-6.4 ALFAA1=.07 ALFAA2=-.06 ALFAA3=.03 ALFAA4=.05 REF=TSIV(CH4) MAX LST SQ ERROR CP @ 1300 K 0.67% CD4 ANHARMONIC T11/09C 1.D 4. 0. 0.G 200.000 6000.000 A 20.06711 1 4.20203058E+00 8.62037895E-03-3.01237953E-06 5.09063028E-10-3.08147232E-14 2 -1.27802039E+04-3.46168817E+00 4.06373936E+00-6.94647533E-03 4.66442521E-05 3 -5.34150823E-08 1.99418445E-11-1.19241915E+04 1.21368253E+00-1.07053813E+04 4 811-98-3 CD4O (CD3OD) Methanol-d4 STATWT=1 SIGMA=1 IA=1.32750 IB=4.37622 IC=4.60714 IR=0.0993 ROSYM=3 V(3)=373.2 cal. NU=2274,2260,2080,1024,1135,1060,776,983, 2228,1080,892 REF=Shimanouchi, NIST Webbook 2001. HF0=-207.07 kJ based on HF0(CH3OH)=-190.114 kJ Max Lst Sq Error Cp @ 200 K 0.73%. CD3OD T06/02C 1.D 4.O 1. 0.G 200.000 6000.000 B 36.06681 1 6.04917775E+00 8.89558611E-03-3.31066729E-06 5.46963308E-10-3.32659293E-14 2 -2.89654851E+04-8.37255929E+00 3.88645048E+00-2.67005954E-03 4.85836046E-05 3 -6.24068205E-08 2.47546189E-11-2.75371566E+04 6.97316454E+00-2.61794946E+04 4 3767-37-1 CD5N MethylAmine-d5 CD3ND2 SIGMA=1 STATWT=1 IA=1.6111 IB=5.0591 IC=5.3707 Ir=0.5288 ROSYM=3 V(3)=1980. cm-1 Nu=2477,2202,2073,1227,1065,1123,880,942, 601,2556,2238,1077,1072,910,[201 torsion] REF=Shimanouchi HF0=-27.405+/-06 kJ REF= From CH3NH2 ATcT 2013 MAX lst Sq Error Cp @ 200 & 1300 K 0.61%. CD5N CD3ND2 T12/15C 1.D 5.N 1. 0.G 200.000 6000.000 B 36.08795 1 7.73769021E+00 1.03305152E-02-3.89130215E-06 6.47941130E-10-3.96189080E-14 2 -8.64814518E+03-1.87181160E+01 3.02516419E+00 4.31583211E-03 4.57758391E-05 3 -6.46517733E-08 2.63201634E-11-6.43101922E+03 1.01925988E+01-5.04815245E+03 4 3889-75-6 CF FLUOROMETHYLIDENE SIGMA=1 Be=1.4172 cm-1 WE=1308.1 WEXE=11.10 ALPHAE=0.0184 T0(STATWT)=0(2),77.11(2),25000(4),42705(2),49452(2) HF298=246.932+/-0.7 kJ REF=ATcT A {HF298=246.758+/-0.14 kJ REF=ATcT C 2011; HF298=255.2+/-8 KJ REF=JANAF Calculated from Original TRC 6/88 tables; HF298=255.23+/-8 kJ REF=Gurvich 91; HF298=242.3 kJ REF=TRC 6/88} Max Lst Sq Error Cp @ 700 K 0.20% CF ATcT/AC 1.F 1. 0. 0.G 200.000 6000.000 B 31.00910 1 3.74644062E+00 8.01632001E-04-2.95064248E-07 5.03803598E-11-3.08738254E-15 2 2.84554882E+04 3.84191679E+00 3.99598712E+00-4.62546013E-03 1.58270762E-05 3 -1.73528410E-08 6.45553921E-12 2.86045210E+04 3.67054970E+00 2.96989239E+04 4 33412-11-2 CF+ Fluoromethylidene Ion SIGMA=1 STATWT=1 We=1380 WeXe=11.6 Be=1.4361 ALFAE=0.193 T0=35000. STATWT=6. REF=JANAF 70 HF298=1132.+/-0.55 kJ REF=ATcT D 2013 {HF0=1327.6+/-0.96 kJ REF=JANAF 70} Thermal Electron Convent. Max Lst Sq Error Cp @ 1300 K 0.26%. CF+ T 2/14C 1.F 1.E -1. 0.G 298.150 6000.000 B 31.00855 1 3.67563573E+00 8.53237936E-04-3.05718490E-07 4.97729598E-11-2.84072768E-15 2 1.34924315E+05 2.84780658E+00 3.58302425E+00-1.86525968E-03 8.53751431E-06 3 -9.32468003E-09 3.33948856E-12 1.35103579E+05 4.07366057E+00 1.36147530E+05 4 33412-12-3 CF- Fluoromethylidene cation SIGMA=1 STATWT=1 We=831. WeXe=11. Be=1.903 REF=Burcat G3B3 + Estimates HF298=197/86+/-2. REF=ATcT C 2011 Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.12 CF- T 7/11C 1.F 1.E 1. 0.G 298.150 6000.000 D 31.00965 1 4.14353656E+00 4.45213163E-04-1.41153859E-07 2.52972335E-11-1.54291015E-15 2 2.24635287E+04 8.15123478E-01 2.67416705E+00 5.77946175E-03-7.76410138E-06 3 5.08964463E-09-1.30782186E-12 2.28019253E+04 8.08084758E+00 2.37969526E+04 4 1495-50-7 FCN CYANOGEN FLUORIDE STATWT=1 SIGMA=1 B0=0.35205 cm-1 NU=2317.425,1060.075, 450.96(2) X11=-6.87 X12=-6.6 x13=1.69 x22=1.68 x23=-10.23 x33=-10.65 G22=-1.39 W0=50. ALFAB1=0.001468 ALFAB2=-0.000958 ALFAB3=0.002641 D0=1.8E-7 HF298=8.46+/-0.72 kJ REF=ATcT C 2011 {HF0=34+/-20 kJ HF298=34.328 kJ REF=Gurvich 91; HF298=35.98+/-16.7 kJ REF=JANAF; HF298=4.979 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.35%. FCN T 6/11F 1.C 1.N 1. 0.G 200.000 6000.000 A 45.01584 1 5.12859277E+00 2.27717241E-03-8.32179597E-07 1.38025913E-10-8.40136513E-15 2 -7.52978413E+02-3.18695734E+00 2.32868104E+00 1.43355131E-02-2.30945322E-05 3 1.98118103E-08-6.67826206E-12-1.45926767E+02 1.03365204E+01 1.01749833E+03 4 62532-69-8 FCN+ CyanoFluoride cation SIGMA=1 STATWT=2 IB=8.0060 Nu=345,436,1159,2194 REF=Burcat G3B3 HF298=1300.66+/-1.1 kJ REF=ATcT C 2011 {HF298=308.67+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.34%. FCN+ ATcT C T 7/11C 1.N 1.F 1.E -1.G 298.150 6000.000 B 45.01529 1 5.21474597E+00 2.18555725E-03-8.21424107E-07 1.36580240E-10-8.34321158E-15 2 1.54633000E+05-2.75043751E+00 3.34152328E+00 8.21709719E-03-9.29332610E-06 3 6.34017675E-09-1.89835498E-12 1.55141523E+05 6.79837491E+00 1.56432550E+05 4 16992-26-0 FNC SIGMA=1 STATWT=3 IA=0.87982 IB=12.4980 IC=13.37782 Nu=2123,928,154.537 REF=Burcat B3LYP/6-31G(d) + Vib Jacox Webbook HF298=301.1+/-2.24 kJ REF=Ruscic ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.28%. FNC T 1/14C 1.N 1.F 1. 0.G 200.000 6000.000 C 45.01584 1 5.12410554E+00 1.78581008E-03-6.69102882E-07 1.11014700E-10-6.77107366E-15 2 3.45053423E+04 2.37049247E+00 4.50142910E+00 2.05887398E-03 1.69161617E-06 3 -3.17120709E-09 1.26434421E-12 3.47709128E+04 5.99466066E+00 3.62137997E+04 4 1871-24-5 COF CARBONYLFLUORIDE (CFO/FCO) T0=0 SIGMA=1 STATWT=2 NU=1861.64,1026.13,627.5 T0=27000. SIGMA=1 STATWT=2 A0=6.38 B0=0.382 C0=0.360 NU=1861.64,1026.13,770 T0=28500 SIGMA=1 STATWT=2 A0=6.38 B0=0.382 C0=0.360 NU=1861.64,1026.13,651 REF=Jacox & McBride HF298=-176.305+/-0.5 kJ REF=ATcT C 2011 {HF0=-180+/-40 kJ HF298=-179.4 kJ REF=Gurvich 79; HF298=-171.5+/-63 kJ REF=JANAF; HF298=-179.9 kJ G3MP2B3 HF298=-177.8 W1U REF=Janoscheck & Fabian J Mol Struct 780/1,(2006),80} Max Lst Sq Error Cp @ 1300 K 0.34%. FCO (CFO/COF) T 9/11F 1.C 1.O 1. 0.G 200.000 6000.000 B 47.00850 1 5.01565891E+00 1.95763376E-03-7.49685297E-07 1.25610155E-10-7.59885072E-15 2 -2.29785255E+04 3.69669039E-01 3.37992233E+00 4.19050548E-03 2.12353533E-06 3 -6.20586665E-09 2.85352218E-12-2.24063200E+04 9.39466699E+00-2.12044967E+04 4 38264-00-5 FCO+ CarbonylFluoride cation SIGMA=1 STATWT=1 B=0.355 Nu=2523,1222,353(2) REF=CCCBDB.NIST.gov HF298=730.1+/-1.5 kJ thermal electron REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 1300 K 0.35%. FCO+ CarbonylFlu T 3/16F 1.C 1.O 1.E -1.G 298.150 6000.000 B 47.00795 1 4.84619325E+00 2.46891351E-03-9.12265466E-07 1.50018848E-10-9.09527382E-15 2 8.61049981E+04-1.87390983E+00 2.24594507E+00 1.23212966E-02-1.66563972E-05 3 1.23730640E-08-3.74014371E-12 8.67175470E+04 1.09660647E+01 8.78103460E+04 4 62227-71-8 CFO- (COF/FCO) SIGMA=1 STATWT=1 IA=0.9605 IB=8.1451 IC=9.1056 Nu=1818,649, 352 REF=Burcat G3B3 HF298=-410.14+/-1.66 kJ REF=ATcT C 2011 {HF298=-410.5 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.27%. CFO- T 9/11C 1.F 1.O 1.E 1.G 298.150 6000.000 B 47.00905 1 5.48109361E+00 1.48812847E-03-5.67610549E-07 9.52837666E-11-5.85868383E-15 2 -5.11566215E+04-1.64910081E+00 3.66664125E+00 7.78333048E-03-1.00588734E-05 3 7.37299694E-09-2.27305866E-12-5.06920041E+04 7.47601709E+00-4.93282226E+04 4 2154-59-8 CF2 DIFLUOROMETHYLENE SIGMA=2 STATWT=1 A0=2.947 B0=0.417 C0=0.365 NU=1225, 1114,666 T0=19828 SIGMA=2 STATWT=3 A0=4.577 B0=0.334 C0=0.311 Nu=1180,1011, 517 T0=37226 SIGMA=2 STATWT=1 A0=4.577 B0=0.334 C0=0.311 Nu=1180,1011, 496 REF=Gurvich 91 HF298=-193.36+/-0.57 kJ REF=Ruscic ATcT D 2013 {HF298=-191.26+/-1.36 kJ REF=ATcT A HF298=-193.4+/-0.4 kJ REF=ATcT C 2011; HF298=-182.00+/-6.3 kJ REF=JANAF 6/70; HF298=-186.6 kJ REF=TRC 6/88} Max Lst Sq Error Cp @ 400 K 0.34% CF2 singlet T 3/14C 1.F 2. 0. 0.G 200.000 6000.000 B 50.00751 1 5.35787718E+00 1.80622418E-03-7.80465045E-07 1.47642691E-10-9.44754424E-15 2 -2.51728166E+04-2.63410779E+00 3.56435487E+00 1.23021056E-03 1.39909866E-05 3 -2.13708286E-08 9.10710807E-12-2.44587979E+04 7.83907808E+00-2.32557300E+04 4 2154-59-8 CF2 DIFLUOROMETHYLENE triplet SIGMA=2 STATWT=3 IA=0.6629 IB=8.3159 IC=8.9788 Nu=1327,1144,505 REF=Burcat G3B3 HF298=44.07+/-0.57 kJ REF=Ruscic ATcT D 2013 {HF298=41.14+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.30%. CF2 triplet T07/15C 1.F 2. 0. 0.G 200.000 6000.000 B 50.00751 1 5.45344707E+00 1.56561882E-03-6.08817038E-07 1.03459271E-10-6.41400747E-15 2 3.37544779E+03-1.83921649E+00 3.65863299E+00 2.53462065E-03 7.99625743E-06 3 -1.34330295E-08 5.75081256E-12 4.05007968E+03 8.36023714E+00 5.30037248E+03 4 54250-40-7 CF2+ DiFluoroMethylene Ion SIGMA=2 STATWT=2 IA=0.7415 IB=7.9066 IC=8.6481 Nu=1588,1100,650 T0=40180 STATWT=2 REF=Jacox 94 JANAF HF298=917.23+/-1.6 kJ REF=ATcT A {HF298=915.182+/-0.93 kJ REF=ATcT C 2011; HF0=337.4+/-0.9 kcal REF=JANAF 12/70} Thermal Electron Convention.Max Lst Sq Error Cp @ 1300 K 0.37%. CF2+ ATcT/AC 1.F 2.E -1. 0.G 298.150 6000.000 B 50.00696 1 5.16266064E+00 1.83946474E-03-7.10161849E-07 1.20015997E-10-7.40239685E-15 2 1.08446811E+05-7.83454761E-01 3.14394077E+00 5.16389849E-03 7.51371704E-07 3 -5.04934253E-09 2.39470869E-12 1.09128054E+05 1.02287592E+01 1.10292729E+05 4 66212-40-6 CF2- DifluoroMethylene Anion STATWT=2 IA=1.3609 IB=7.9295 IC=9.2904 Nu=920,705,464.5 REF=Burcat G3B3 HF298=-216.096+/-0.6 kJ REF=ATcT C 2011 {HF298=-202+/-8.8 kJ REF=Schwartz et al JPC A 103,(1999), 8213; HF298=-209.43 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1200 K 0.19%. CF2- T 8/11C 1.F 2.E 1. 0.G 298.150 6000.000 B 50.00805 1 6.17750366E+00 8.52152073E-04-3.35979048E-07 5.76032484E-11-3.59283373E-15 2 -2.80582542E+04-4.80934119E+00 2.10002004E+00 1.69017593E-02-2.55393854E-05 3 1.85664319E-08-5.28113884E-12-2.71761367E+04 1.50587907E+01-2.59902267E+04 4 353-50-4 CF2O SIGMA=2 STATWT=1 A0=0,3940571 B0=.3920397 C0=0.1961657 Nu=1944,1242, 962,774,619,582 HF298=-606.65+/-0.5 kJ REF=ATcT C 2011 {HF298=-640+/-5 kJ REF=Gurvich 1991; HF298=-640.1+/-1.1 kJ REF=ATcT A} Max Lst Sq Error Cp @ 1300 K 0.40%. COF2 T 5/11C 1.O 1.F 2. 0.G 200.000 6000.000 B 66.00691 1 6.81631709E+00 3.16473302E-03-1.21776278E-06 2.05582278E-10-1.26893138E-14 2 -7.55374518E+04-9.52865117E+00 2.12979433E+00 1.41019782E-02-5.94383395E-06 3 -5.30542094E-09 3.97366263E-12-7.41637142E+04 1.51109046E+01-7.29630489E+04 4 73256-56-1 COF2+ cation SIGMA=2 STATWT=2 IA=6.6942 IB=7.4926 IC=14.186 Nu=1615,1589, 1035,738,548,453 REF=Burcat G3B3 HF298=656.82+/-0.6 kJ REF=ATcT C 2011 {HF298=647.18+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.45% COF2+ cation T07/11C 1.O 1.F 2.E -1.G 298.150 6000.000 B 66.00636 1 6.82295870E+00 3.17809209E-03-1.22730136E-06 2.07654864E-10-1.28361689E-14 2 7.64382256E+04-9.31952860E+00 2.38575052E+00 1.48407842E-02-1.16859327E-05 3 3.43380036E-09-5.83421412E-15 7.77223614E+04 1.38211109E+01 7.89968381E+04 4 474815-26-4 COF2- anion SIGMA=2 STATWT=2 IA=7.9336 IB=8.3703 IC=15.7541 Nu=1617,862, 816,618,437,420 REF=Burcat G3B3 HF298=-611.6+/-2.77 kJ REF=ATcT C 2011 {HF298=-606.43+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.33%. COF2- anion T07/11C 1.O 1.F 2.E 1.G 298.150 6000.000 B 66.00745 1 7.79452870E+00 2.23149690E-03-8.67762525E-07 1.47487815E-10-9.14536879E-15 2 -7.63278774E+04-1.39124604E+01 1.53472814E+00 2.52733512E-02-3.52391278E-05 3 2.46148031E-08-6.88714907E-12-7.48731103E+04 1.70362675E+01-7.35581532E+04 4 479587-30-9 FCOF trans Fluoro(Fluoroxy)Methylene trans SIGMA=1 STATWT=1 IA=1.2343 IB=18.2248 IC=19.4590 Nu=1224,1114,977,576,390.5,293 REF=Burcat G3B3 HF298=-40.2+/-2. kJ REF=Ruscic ATcT D 2013 {HF298=-40.16+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.30%. FCOF trans T 3/14C 1.O 1.F 2. 0.G 200.000 6000.000 B 66.00691 1 7.91819548E+00 2.12749762E-03-8.32012959E-07 1.41904578E-10-8.81939564E-15 2 -7.66493704E+03-1.40707406E+01 2.92754358E+00 1.55467619E-02-1.13007122E-05 3 9.66112180E-11 2.07656074E-12-6.30010359E+03 1.17122994E+01-4.83492112E+03 4 479587-30-9 FCOF cis Fluoro(Fluoroxy)Methylene cis SIGMA=1 STATWT=1 IA=4.5594 IB=12.6883 IC=17.2477 Nu=1740,1164,695,493.5,481,213 REF=Burcat G3B3 HF298=-136.7+/-2.1 kJ REF=Ruscic ATcT D 2013 {HF298=-135.77+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.35%. FCOF cis T 3/14C 1.O 1.F 2. 0.G 200.000 6000.000 B 66.00691 1 7.63844056E+00 2.36334087E-03-9.13016455E-07 1.54527862E-10-9.55451011E-15 2 -1.91209282E+04-1.16391976E+01 2.68700743E+00 2.06237796E-02-2.93759077E-05 3 2.20943262E-08-6.79546726E-12-1.79398511E+04 1.29183097E+01-1.64411372E+04 4 2264-21-3 CF3 TRIFLUOROMETHYL SIGMA=3 STATWT=2 A0=0.364 B0=0.364 C0=0.189 NU=1089, 701,1260(2),509(2) HF298=-467.4+/-1.97 kJ REF=ATcT A {HF298=-468.19+/-0.6 kJ REF=ATcT C 2011; HF298=-467.4 kJ REF=TRC 6/88; HF298=-470.28+/-4.2 kJ REF=JANAF} Max Lst Sq Error Cp @ 1300 K 0.36%. CF3 ATcT/AC 1.F 3. 0. 0.G 200.000 6000.000 B 69.00591 1 7.42981696E+00 2.61728694E-03-1.02141596E-06 1.73975666E-10-1.08028191E-14 2 -5.89817716E+04-1.22816891E+01 2.38179059E+00 1.37269527E-02-3.47674937E-06 3 -9.01697393E-09 5.57384083E-12-5.74893250E+04 1.43743316E+01-5.62149784E+04 4 18851-76-8 CF3+ TriFluoroMethyl Ion SIGMA=6 STATWT=1 IA=IB=8.3708 IC=16.7416 Nu=888, 791,1662(2),480 REF=Jacox 98 and JANAF 12/71 HF298=411.627+/-1.96 kJ REF=ATcT A {HF298=411.925+/-0.64 kJ REF=ATcT C 2011; HF0=412.07 kJ REF=JANAF 71} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.44%. CF3+ ATcT/AC 1.F 3.E -1. 0.G 298.150 6000.000 B 69.00536 1 6.82085071E+00 3.16762437E-03-1.22042222E-06 2.06188834E-10-1.27330282E-14 2 4.69690028E+04-9.99626735E+00 2.31882353E+00 1.60922297E-02-1.53695233E-05 3 7.35412967E-09-1.43415092E-12 4.82223927E+04 1.32252874E+01 4.95070666E+04 4 54128-17-5 CF3- Trifluoromethyl anion SIGMA=3 STATWT=1 IA=8.4698 IB=8.4744 IC=15.3652 Nu=1028,781,777,589,431.5,429.6 REF=Burcat G3B3 calc HF298=-646.7+/-1.8 kJ REF=ATcT C 2011 Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K 0.26% CF3- anion HF29 T08/11C 1.F 3.E 1. 0.G 298.150 6000.000 B 69.00646 1 8.42949447E+00 1.62644416E-03-6.41126203E-07 1.09907790E-10-6.85470930E-15 2 -8.07206988E+04-1.75993748E+01 6.30161221E-01 3.25829189E-02-4.97339881E-05 3 3.65332256E-08-1.04944521E-11-7.90436256E+04 2.03472602E+01-7.77796888E+04 4 2314-97-8 CF3I TRIFLUOROIODOMETHANE SIGMA=3 IA=14.7097 IB=IC=54.7578 NU=1185(2),1074, 742,539(2),284,260(2) REF=JANAF69 HF298=-590.5+/-0.6 kJ REF=ATcT C 2011 {HF298=-589.11+/-3.3 kJ REF=JANAF 69} Max Lst Sq Error Cp @ 1300 K 0.31%. CF3I TrifluoroIo T06/11C 1.F 3.I 1. 0.G 200.000 6000.000 B 195.91038 1 1.03751478E+01 2.68796464E-03-1.05251679E-06 1.79661207E-10-1.11723869E-14 2 -7.47183936E+04-2.40254556E+01 2.56291747E+00 2.85073277E-02-3.36989302E-05 3 1.87293958E-08-3.92162636E-12-7.27890500E+04 1.52377317E+01-7.10204209E+04 4 21811-29-0 CF3O Radical SIGMA=3 STATWT=2 IA=13.9573 IB=14.4617 IC=15.2254 NU=1289, 1250,1188,897,609,587,566,395,242.4 HF298=-630.7 kJ HF0=-149.60 kcal REF=Burcat G3B3 calc {HF298=-630.6 kJ G3MP2B3 REF=Janoschek ans Rossi IJCK 36 HF298=-632.8 kJ W1 REF=Janoschek and Fabian J. Mol. Struct 780/1,(2006),80; HF298=-635.1+/-7.1 kJ REF=Reints et al JPC A 104,(2000),10713} Max Lst Sq Error Cp @ 1300 K 0.34% CF3O Radical T07/04C 1.F 3.O 1. 0.G 200.000 6000.000 B 85.00531 1 9.76423201E+00 3.30092424E-03-1.28961521E-06 2.19815579E-10-1.36560199E-14 2 -7.94771282E+04-2.37694198E+01 1.82041152E+00 2.65327204E-02-2.45066904E-05 3 7.86171828E-09 2.73540764E-13-7.73780958E+04 1.68621895E+01-7.58568931E+04 4 17167-98-5 CF3O2 CF3OO* RADICAL SIGMA=1 STATWT=2 IA=15.1295 IB=25.9456 IC=26.2566 IR(OO)=3.250 ROSYM=3 V(3)=1217. cm-1 Melius Private Commun. NU=1339,1300, 1201,1132,865,670,585,568,441,408,277 HF298=-152.32 kcal REF=Burcat G3B3 calc {HF298=-149.95 kcal REF=Melius database F42D private communi; HF298=-173.5 kcal REF=Bozzelli's Therm; HF298=-151.77 kcal REF=Janoschek and Rossi IJCK 36, (2004),661) Max Lst Sq Error Cp @ 1300 K 0.30%. CF3O2 CF3O-O* T05/08C 1.F 3.O 2. 0.G 200.000 3000.000 B 101.00471 1 1.22019829E+01 3.46102322E-03-1.38112933E-06 2.34249016E-10-1.44328644E-14 2 -8.10919291E+04-3.38129856E+01 1.61123937E+00 3.76111177E-02-4.16837749E-05 3 1.98121487E-08-2.84903794E-12-7.84695715E+04 1.95291922E+01-7.66479497E+04 4 75-73-0 CF4 TETRAFLUOROMETHANE FC-14 SIGMA=12 IAIBIC=3180. Nu=909,435(2),632(3), 1283(3) REF=Gurvich 91 HF298=-933.12 kJ REF=TRC 94 {HF298=-933.0 kJ REF=Zachariah, Westmoreland, Burgess, Tsang& Melius JPC 100,(1996),8737; HF298=-933.2 kJ REF=Gurvich 91; HF298=-933.38+/-0.25 kJ REF=ATcT C} Max Lst Sq Error Cp @ 1300 K 0.40% CF4 FC-14 g 7/99C 1.F 4. 0. 0.G 200.000 6000.000 B 88.00431 1 9.47336526E+00 3.59407743E-03-1.40334012E-06 2.39113889E-10-1.48513407E-14 2 -1.15816621E+05-2.49736848E+01 1.05119594E+00 2.78318369E-02-2.46683439E-05 3 6.75882532E-09 9.14850873E-13-1.13574198E+05 1.81936795E+01-1.12227900E+05 4 3315-37-5 CH METHYLIDYNE RADICAL CALCULATED FROM Gurvich's Tables IB=01973 We=2732.46 HF298=595.8+/-0.6 kJ HF0=592.5+/-0.6 kJ REF= Ruscic et al JPCRD 2005 {HF298=596.17+/-0.12 kJ REF-ATcT A} CH IU3/03 C 1.H 1. 0. 0.G 200.000 6000.000 A 13.01864 1 0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4 3315-37-5 CH 4Sigma- quartet excited state only STATWT=4 T0=0 Be=15.2834 De=15.19E-04 BETA1=1.375E-5 WE=3090.9 WEXE=102.17 ALPHAAE=0.723 REF=Kalemos et al JCP 111,(1999),9536 HF298=667.919+/-0.6 kJ HF0=664.583 kJ REF=Rscic ATcT A+ Max Lst Sq Error Cp @ 6000 K 0.15% CH a 4Sigma- ATcT06C 1.H 1. 0. 0.G 200.000 6000.000 A 13.01864 1 2.75637327E+00 1.43793220E-03-4.40104131E-07 6.81536619E-11-3.84581505E-15 2 7.95228090E+04 6.02141964E+00 3.46430991E+00 4.84472664E-04-2.02961887E-06 3 3.37120082E-09-1.47185533E-12 7.92892805E+04 2.14537017E+00 8.03317333E+04 4 3315-37-5 CH A2Delta excited state only T0=0 SIGMA=1 STATWT=2 We=2911.1 WeXe=91.99 Be=14.83072 De=15.42E-04 ALPHAE=0.675 REF=Kalemos et al JCP 111,(1999),9536 HF298=209.409 kcal REF=E.Goos G State + Te=66.89 kcal from Max Lst Sq Error Cp @ 6000 K 0.17%. CH excited A2DEL EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 B 13.01864 1 2.78220752E+00 1.47246754E-03-4.63436227E-07 7.32736021E-11-4.19705404E-15 2 1.04547060E+05 5.17421018E+00 3.47250101E+00 4.26443626E-04-1.95181794E-06 3 3.51755043E-09-1.60436174E-12 1.04334869E+05 1.44799533E+00 1.05378099E+05 4 3315-37-5 CH B2Sigma- excited state only T0=0 SIGMA=1 STATWT=2 We=2167.1 WeXe=173.72 ALPHAE=1.11 Be=13.090402 REF=Kalemos et al JCP 111,(1999),9536 HF298=217.259 kcal REF=E. Goos G State + Te=74.74 kcal from Max lst sq Error @ 1300 K 0.28% CH excited B2Sig EG4/09C 1.H 1. 0. 0.G 200.000 6000.000 B 13.01864 1 3.10123129E+00 1.48670484E-03-3.88548896E-07 1.04667880E-10-4.71283513E-15 2 1.08312371E+05 3.30360492E+00 3.69510692E+00-1.80505435E-03 5.03652887E-06 3 -3.23608801E-09 6.08848851E-13 1.08268493E+05 7.40672572E-01 1.09328350E+05 4 24361-82-8 CH+ Calculated from original tables of Gurvich 1991 by B. McBride (NIST) HF298=1630.571+/-07 kJ {HF298=1629.69+/-0.3 kJ REF=ATcT C} Thermal Electron Convention.Max Lst Sq Error Cp @ 1300 K ** 1.13%** CH+ tpis91C 1.H 1.E -1. 0.G 298.150 6000.000 B 13.01809 1 4.53732140E+00-2.05167855E-03 1.69589202E-06-3.51101916E-10 2.22131857E-14 2 1.94665753E+05-5.02788231E+00 3.53800807E+00-7.59269346E-05-6.09574033E-07 3 2.00821937E-09-1.00808033E-12 1.95061908E+05 5.23243966E-01 1.96111497E+05 4 N/A CH- anion STATWT=1 SIGMA=1 Be=13.13581455 We=2370 De=15. ALPHAE=0.675 REF=Burcat G3B3 + Est HF298=471.085+/-0.729 kJ REF=ATcT A 2005. {HF298=472.213+/-0.63 kJ REF=ATcT C 2011; HF298-570.94+/-8. kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.14%. CH- T 9/10C 1.H 1.E 1. 0.G 298.150 6000.000 D 13.01919 1 2.91787991E+00 3.95546452E-03-5.10626768E-07 8.24474527E-11-4.93270083E-15 2 5.56344780E+04 3.74464289E+00 3.69177256E+00 1.18803477E-03 2.54795689E-06 3 -8.39757032E-10-1.47774766E-13 5.54838919E+04-1.99681951E-02 5.66581795E+04 4 17141-28-5 CHBr BROMOMETHYLENE SIGMA=1 STATWT=2 IA=0.1804 IB=6.6096 IC=6.7900 NU=2905,1156,683 T0=910. T0=11937 HF298=377.86+/-2 kJ REF=Martin & Burcat JPC 108 (2004),7752 Max Lst Sq Error Cp @ 1300 K 0.10% CHBR T 2/04C 1.H 1.BR 1. 0.G 200.000 6000.000 C 92.92264 1 5.28977462E+00 1.41064245E-03-4.82019526E-07 7.96049279E-11-4.95428931E-15 2 4.36578258E+04-4.88685664E-01 2.94301638E+00 6.74163923E-03 3.17779159E-07 3 -8.95038102E-09 5.24099443E-12 4.42807928E+04 1.16897579E+01 4.54454923E+04 4 593-98-6 CHBrClF BromoChloroFluoroMethane SIGMA=1 STATWT=1 IAIBIC=28600. Nu=3026, 1311,1206,1079,788,664,426,314.5,225 REF=Gurvich 91 HF298=-231.75+/-5.36 kJ REF=ATcT C 2011; {HF298=-229.95+/-8 kJ REF=Ruscic G3B3 calc HF298=-230+/-15 kJ REF=Gurvich 91 estim} Max Lst Sq Error Cp @ 1300 K 0.33% CHFCLBr T 3/14 ***WARNING*** G 200.000 6000.000 B 147.37374 1 8.52418598E+00 4.15098907E-03-1.53297038E-06 2.52169636E-10-1.52968771E-14 2 -3.10062113E+04-1.33334931E+01 2.84647307E+00 2.04936069E-02-1.70058829E-05 3 4.11372351E-09 9.31156801E-13-2.94968490E+04 1.57567985E+01-2.78789730E+04 4 75-27-4 CHBrCL2 BromoDiChloroMethane FC-20B1 SIGMA=1 STATWT=1 IAIBIC=80000. Nu=3028,1217,1177,773,734,597,330.220,215 REF=Gurvich 91 HF298=-51.48+/-5.4 kJ REF=ATcT C 2011 {HF298=-45.+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 6000 K 0.28%. CHBrCL2 FC-20B1 T 6/11C 1.H 1.CL 2.BR 1.G 200.000 6000.000 B 163.82804 1 9.03434879E+00 3.64051268E-03-1.33590675E-06 2.18843445E-10-1.32377776E-14 2 -9.39499569E+03-1.52806258E+01 2.90253448E+00 2.48114870E-02-2.93778057E-05 3 1.68154229E-08-3.60707827E-12-7.93174565E+03 1.52926890E+01-6.19158555E+03 4 1511-62-2 CHBrF2 (HBFC-22B1) STATWT=1 SIGMA=1 IAIBIC=8790. NU=3031,1280,1136, 717,577,240,1344,1108,323 REF=Gurvich 91 HF298=-425.46+/-1.07 kJ REF=ATcT A {HF298=-424.23+/-0.55 kJ REF=ATcT C 2011; HF298=-426.0 kJ REF=Burcat G3B3 calc 2008; HF298=-422+/-2 kJ REF=TSIV 91} Max Lst Sq Error Cp @ 1300 K 0.38%. CHBRF2 HBFC-22B1 ATcT/AC 1.H 1.F 2.BR 1.G 200.000 6000.000 B 130.91945 1 7.99574233E+00 4.68075570E-03-1.73758062E-06 2.86772954E-10-1.74346268E-14 2 -5.42115449E+04-1.24352101E+01 3.31738394E+00 1.31438938E-02 1.77618966E-06 3 -1.45480682E-08 7.51885656E-12-5.27345603E+04 1.27225958E+01-5.11707846E+04 4 14362-13-1 CHBr2 BromoMethyl Radical SIGMA=2 STATWT=2 IA=2.1915 IB=68.71279 IC=70.84395 NU=3202,1165,778,633,424.5,185 REF=JACOX HF298=47.44 kcal REF=Martin & Burcat JPC 108 (2004),7752 {HF298=54.3 REF=McMillen Golden 1982} Max Lst Sq Error Cp @ 6000 K 0.22% CHBR2 T 2/04C 1.H 1.BR 2. 0.G 200.000 6000.000 B 172.82664 1 6.98912016E+00 2.60344199E-03-9.18425207E-07 1.46505921E-10-8.69891195E-15 2 2.14931363E+04-5.09358817E+00 2.78930563E+00 1.91599709E-02-2.64119986E-05 3 1.80644053E-08-4.78973925E-12 2.23892774E+04 1.53305876E+01 2.38725986E+04 4 124-48-1 CHBr2CL DibromoChloroMethane SIGMA=1 STATWT=1 IAIBIC=220000. Nu=3027,1192, 1150,757,670,576,279,201,168 REF=Gurvich 91 HF298=-2.95+/-5.4 kJ REF=ATcT C 2011 {HF298=+10.+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 6000 K 0.27% CHCLBr2 T 6/11C 1.H 1.CL 1.BR 2.G 200.000 6000.000 B 208.27934 1 9.18256568E+00 3.49092778E-03-1.27783031E-06 2.08983143E-10-1.26268266E-14 2 -3.57420380E+03-1.46434839E+01 3.27786581E+00 2.41939516E-02-2.92521273E-05 3 1.72039099E-08-3.83158053E-12-2.18119112E+03 1.47186253E+01-3.54801425E+02 4 1868-53-7 CHBr2F FC-23 DibromoFluoroMethane SIGMA=1 STATWT=1 IAIBIC=86500. Nu=3022, 1297,1172,1075,714,628,359,296,172 REF=Gurvich 91 HF298=-179.5+/-5.4 kJ REF=ATcT C 2011 {HF298=-175.+/-15 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1300 K 0.32%. CHFBr2 FC-23 T 6/11C 1.H 1.F 1.BR 2.G 200.000 6000.000 B 191.82504 1 8.69321713E+00 3.98144606E-03-1.46735581E-06 2.41050298E-10-1.46087266E-14 2 -2.47328271E+04-1.34380772E+01 3.20834787E+00 2.03546297E-02-1.83950640E-05 3 6.24105488E-09 2.47805403E-14-2.32998593E+04 1.45308790E+01-2.15887647E+04 4 75-25-2 CHBr3 BROMOFORM SIGMA=3 STATWT=1 IA=68.7854 IB=68.7854 IC=135.4688 Nu=3050,1146(2),669(2),541,222,155(2) HF298=47.38+/-1.24 kJ REF=ATcT C 2011 {HF298=54.27 kJ REF=Martin & Burcat JPC 108 (2004),7752} HF298(liq)=1.33 +/-1.24 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.25% CHBr3 Bromoform T 6/11C 1.H 1.BR 3. 0.G 200.000 6000.000 B 252.73064 1 9.33702350E+00 3.32595225E-03-1.21194327E-06 1.97616744E-10-1.19155492E-14 2 2.46541883E+03-1.50773866E+01 3.64744682E+00 2.37778637E-02-2.97514832E-05 3 1.82750488E-08-4.31214235E-12 3.78290714E+03 1.30919213E+01 5.69847171E+03 4 2108-20-5 CHCL RADICAL SIGMA=1 STATWT=1 A0=15.759 B0=0.605 C0=0.581 NU=2887,1262,779 T0=1470. SIGMA=1 STATWT=3 A0=15.759 B0=0.605 C0=0.581 Nu=2887,1262,850 T0=12280 SIGMA=1 STATWT=1 A0=15.759 B0=0.605 C0=0.581 Nu=2887,987,873 REF=TSIV 91 + Jacox HF298=320.7+/-8 kJ REF=Burcat G3B3 {HF298=297.1 kJ REF=TRC 12/93; HF298=308.28 kJ REF=TSIV 91} MAX LST SQ ERROR CP @ 700 K 0.44% CHCL T 3/12C 1.H 1.CL 1. 0.G 200.000 6000.000 B 48.47134 1 6.56352786E+00 3.00134010E-04-9.88996592E-08 1.86048201E-11-1.31979002E-15 2 3.61516077E+04-1.02479287E+01 4.57769406E+00-9.61303113E-03 4.74564190E-05 3 -5.89051409E-08 2.32661062E-11 3.73197024E+04 3.42962307E+00 3.85711245E+04 4 33272-71-8 CHClF CHLOROFLUOROMETHYL RADICAL SIGMA=1 STATWT=2 IAIBIC=370E-117 NU=3000, 1151,757,1283,1200,540 REF=TSIV est +Jacox HF0=-80.0 kJ REF=Gurvich est Max Lst Sq Error Cp @ 400 K and 6000 K 0.39% CHCLF tpis91C 1.H 1.F 1.CL 1.G 200.000 6000.000 C 67.46974 1 5.79907625E+00 3.87089199E-03-1.42325028E-06 2.33407383E-10-1.41278820E-14 2 -1.22754763E+04-2.86636087E+00 3.17163254E+00 4.39562862E-03 1.52334157E-05 3 -2.53605757E-08 1.10258963E-11-1.12721320E+04 1.22016293E+01-1.00414632E+04 4 75-45-6 CHClF2 CLORODIFLUOROMETHANE (HCFC-22) SIGMA=1 STATWT=1 IA=8.2004 IB=17.3858 IC=24.0489 NU=3026,1312,1178,806,598,419,1343,1115,369 REF=Chen JPCRD 5,(1976),571 HF298=-489.8+/-2.0 kJ REF=Ruscic ATcT D 2013 {HF298=-482.75 +/-1.1 kJ REF=ATcT C 2011; HF298=-481.9+/-8 kJ REF=Burcat G3B3 calc 2008; HF298=-475.+/-15. kJ REF=TSIV 79} Max Lst Sq Error Cp @ 1300 K 0.41% CHCLF2 HCFC-22 T 3/14C 1.H 1.F 2.CL 1.G 200.000 6000.000 B 86.46815 1 7.76128170E+00 4.91347187E-03-1.82716472E-06 3.01909107E-10-1.83696720E-14 2 -6.19252567E+04-1.29719847E+01 2.58815578E+00 1.48447979E-02 1.50136954E-07 3 -1.39370626E-08 7.48510026E-12-6.03178454E+04 1.47131828E+01-5.89090638E+04 4 2565-30-2 CHCLO Formyl Chloride SIGMA=1 STATWT=1 IA=1.0749 IB=14.0320 IC=15.1069 REF=Burcat G3B3 Nu=2929,1784,1307,932,739,457 REF=Jacox WEBBOOK NIST 2015 HF298=-43.693 kcal REF=Ruscic ATcT C&F doi.2015.04.002 {HF298=-44.158+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error co @ 1300 K 0.42%. CHClO Formyl Ch T05/15C 1.H 1.O 1.CL 1.G 200.000 6000.000 B 64.47074 1 5.49654158E+00 4.15136283E-03-1.52589699E-06 2.50124100E-10-1.51327865E-14 2 -2.38075488E+04-1.93791767E+00 2.96097285E+00 8.58220311E-03 6.68202509E-08 3 -6.74399846E-09 3.49100098E-12-2.29710021E+04 1.18048125E+01-2.17178249E+04 4 3474-12-2 CHCL2 RADICAL SIGMA=2 STATWT=2 NU=757,902,3000,300,1226,360 IAIBIC=15100E-117 REF=TSIV Calculated from original TRC tables to 3000. K and extrapolated using Wilhoit polynomials HF298=95.8 kJ REF=TRC 12/93 {HF298=73.9 KJ REF=Gurvich 79} MAX LST SQ ERROR CP @ 1300 K 0.21%. CHCL2 g12/93C 1.H 1.CL 2. 0.G 200.000 6000.000 C 83.92404 1 6.80210912E+00 2.86000875E-03-1.03664482E-06 1.68416656E-10-1.01027167E-14 2 9.16929806E+03-5.70765415E+00 3.41194137E+00 1.40168850E-02-1.42771614E-05 3 6.24721839E-09-6.15096358E-13 9.99583151E+03 1.12991582E+01 1.15220260E+04 4 75-43-4 CHCl2F DICHLOROFLUOROMETHANE FC-21 STATWT=1 SIGMA=1 IA=12.0267 IB=25.5350 IC=35.888 Nu=3026,1316,1240,1083,802,742,456,365,274 REF=Chen et al JCPRD 5, (1976),571 HF298=-284.9 kJ REF=Gurvich 91 + TRC 6/89 {HF298=-284.46+/-1.2 kJ REF=ATcT C 2011; HF298=-68.1 kcal REF=TRC 12/75} Max Lst Sq Error Cp @ 1300 K 0.35%. CHFCL2 FC-21 g10/95C 1.H 1.F 1.CL 2.G 200.000 6000.000 B 102.92244 1 8.37401723E+00 4.30314499E-03-1.59217626E-06 2.62235213E-10-1.59210981E-14 2 -3.73789063E+04-1.46847225E+01 2.48413026E+00 2.08069354E-02-1.61071429E-05 3 2.49102694E-09 1.65635035E-12-3.57942445E+04 1.55938698E+01-3.42653987E+04 4 345234-24-4 *CCl2OH Dichloromethanol Radical SIGMA=1 STATWT=2 IA=11.3002 IB=26.2875 IC=37.0614 Ir=0.13684 ROSYM=1 V(3)=734.5 kcal HF298=-19.970+/-2 kcal {HF298=-22.7 kcal REF=NIST 2001 ?} MAX LST SQ ERROR Cp @ 400 & 1200 K 0.21%. COHCL2 Radical T 9/10C 1.H 1.O 1.CL 2.G 200.000 6000.000 B 99.92344 1 8.92257834E+00 2.98923561E-03-1.03359278E-06 1.62894828E-10-9.59843489E-15 2 -1.30917372E+04-1.46817867E+01 1.61721963E+00 3.63021257E-02-6.23252971E-05 3 5.25832179E-08-1.71457486E-11-1.16901062E+04 1.99254020E+01-1.00492368E+04 4 67-66-3 CHCl3 (CHLOROFORM) TRICHLOROMETHANE SIGMA=3 STATWT=1 IA=26.2377 IB=26.3449 IC=50.6252 REF=G3B3 Nu=3034,1220(2),774(2),680,363,262(2) REF=Shimanouchi Webbook HF298=-103.259+/-0.77 kJ REF=ATcT A {HF298=-103.5+/-0.64 kJ REF=ATcT C 2011; HF298=-102.928 kJ REF=TRC 81; HF298=-98.5 kJ REF=Burcat G3B3 calc} HF298(liq)=-133.95+/-0.63 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.3% CHCL3 Chloroform T 5/09C 1.H 1.CL 3. 0.G 200.000 6000.000 B 119.37674 1 8.87416412E+00 3.80078645E-03-1.39786730E-06 2.29338126E-10-1.38870953E-14 2 -1.56076868E+04-1.69517476E+01 2.51402576E+00 2.51578997E-02-2.84529412E-05 3 1.51227888E-08-2.84923874E-12-1.40640395E+04 1.48973098E+01-1.24191323E+04 4 35911-92-3 CCl3OH TrichloroMethanol SIGMA=1 IA=34.984273 IB=35.31263 IC=50.644705 IR=0.13695 ROSYM=3 V(3)=629.6 cm-1 NU=3604,1311,1113,784(2),522,417,392,344, 333,247 HF298=-65.960+/-0.76 kcal REF=Bozzelli et al. JPC 105 (2001),4504. {HF298=-65.673+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1200 K 0.24% CCl3OH Bozzelli T12/01C 1.CL 3.O 1.H 1.G 200.000 6000.000 B 135.37644 1 1.15617652E+01 3.40353310E-03-1.20404095E-06 1.92737569E-10-1.14815680E-14 2 -3.71195773E+04-2.87400802E+01 1.93683294E+00 4.74652448E-02-8.26081967E-05 3 7.00496001E-08-2.29009678E-11-3.52771007E+04 1.68237134E+01-3.31921713E+04 4 23171-70-2 CHD2NO2 Nitro-Methane D2 STATWT = 1 SIGMA = 1 IA = 6.76188 IB = 9.55869 IC = 15.2841 I(red) = 0.754032 V(2) = 0.125 kcal/mole NU= 443,577,643,896, 923,977,1060,1285,1285,1405,1554,2187,2313,3000 REF=McKean & Watt J. Molec. Struct. 61,(1976),164. HF298= -13.795 kcal/mole REF = A. BURCAT TAE Report # 824a, 1998 Max Lst Sq Error Cp @ 1300 K 0.58% *** WARNING *** THIS COMPOUND CONTAINS 5 ELEMENTS BUT THE FORMULA LINE NO 1 CAN ACCOMODATE ONLY FOUR. See 9-THERM POLYNOMIALS**** NITRO-METHANE D2 T04/98 WARNING! G 200.000 6000.000 B 63.05268 1 8.08961148E+00 9.83765066E-03-3.67240992E-06 6.08123340E-10-3.70523025E-14 2 -1.05585014E+04-1.58799705E+01 2.86575841E+00 9.70884039E-03 2.98575468E-05 3 -4.74818909E-08 1.98756686E-11-8.40693607E+03 1.46207846E+01-6.94164250E+03 4 676-80-2 CHD3 METHANE-D3 STATWT=1. SIGMA=3. A0=C0=2.62 B0=3.27 NU=2993,2142,1003, 2263(2),1291(2),1036(2) HF298=-85.29 kJ. REF=BURCAT (79) MAX LST SQ ERROR Cp @ 1300K 0.68% . CHD3 Methane-D3 T12/09C 1.D 3.H 1. 0.G 200.000 6000.000 B 19.06095 1 3.80731269E+00 8.48602725E-03-3.11980060E-06 5.11290188E-10-3.09237038E-14 2 -1.21562844E+04 1.04385155E-01 4.46025213E+00-9.77643136E-03 5.01596486E-05 3 -5.56428925E-08 2.04533290E-11-1.14961158E+04 8.13771051E-01-1.02579707E+04 4 13453-52-6 CHF RADICAL STATWT=2 SIGMA=1 A0=15.563 B0=1.223 C0=1.129 NU=2643.04,1403.2, 1189 T0=5210. STATWT=3 A0=15.563 B0=1.223 C0=1.129 Nu=2650,1232,1047 T0=17277.47 STATWT=1 A0=25.69 B0=1.162 C0=1.107 Nu=2650,1200,1021.26 REF=Jacox Supl JCPRD 27,(1998),115 HF298=148.614+/-0.45 kJ REF=ATcT C 2011 {HF298=108.8 kJ REF=TRC 6/88; HF298=39.0 kcal REF=Zachariah,Westmoreland, Burgess,Tsang & Melius JPC,100,(1996),8737-8747} Max Lst Sq. Error Cp @ 1300 K *** 1.12% *** CHF singlet T 7/11C 1.H 1.F 1. 0.G 200.000 6000.000 B 32.01704 1 2.09415280E+00 5.34934017E-03-1.69762943E-06 2.19446141E-10-1.00205977E-14 2 1.72042147E+04 1.37860960E+01 4.42272584E+00-5.60196198E-03 2.21848969E-05 3 -2.39634368E-08 8.91306513E-12 1.66515542E+04 2.54111183E+00 1.78740539E+04 4 13453-52-6 CHF Radical triplet SIGMA=1 STATWT=3 IA=0.1228 IB=2.4498 IC=2.5726 Nu=3118,1297,1124 REF=Burcat G3B3 HF298=210.51+/-0.51 kJ {HF298=206.94+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.32%. CHF triplet T 2/12C 1.H 1.F 1. 0.G 200.000 6000.000 B 32.01704 1 3.93936561E+00 2.66014789E-03-9.40688203E-07 1.50219693E-10-8.92346336E-15 2 2.39153145E+04 4.37265929E+00 4.29758282E+00-4.82475196E-03 2.17435107E-05 3 -2.49407315E-08 9.52451148E-12 2.41041984E+04 4.02127454E+00 2.53183892E+04 4 89877-52-1 CHF+ cation SIGMA=1 STATWT=2 IA=0.1180 IB=2.1193 IC=2.2373 Nu=2947, 1650.5,1127.4 REF=Burcat G3B3 HF298=1123.37+/-2. kJ REF=ATcT C 2011 {HF298=1116.16+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.40% CHF+ T 8/11C 1.H 1.F 1.E -1.G 298.150 6000.000 B 32.01649 1 3.60941019E+00 3.02564521E-03-1.08828709E-06 1.75769368E-10-1.05233591E-14 2 1.33812461E+05 5.63088458E+00 4.00235486E+00-1.94987556E-03 1.13294647E-05 3 -1.16015009E-08 3.93157124E-12 1.33923925E+05 4.62339694E+00 1.35109586E+05 4 71267-42-0 CHF- anion SIGMA=1 STATWT=2 IA=0.2005 IB=2.9457 IC=3.1462 Nu=2382,1274, 770 REF=Burcat G3B3 HF298=90.275+/-0.62 kJ REF=ATcT C 2011 {HF298=95.98+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.40%. CHF- T 8/11C 1.H 1.F 1.E 1.G 298.150 6000.000 B 32.01759 1 4.38311126E+00 2.46517960E-03-9.17788107E-07 1.51655356E-10-9.22430617E-15 2 9.29780117E+03 1.95099764E+00 3.27355365E+00 4.09184925E-03-8.24949778E-08 3 -2.21231914E-09 1.00234503E-12 9.70427267E+03 8.10633303E+00 1.08575250E+04 4 1493-02-3 CHFO HFCO SIGMA=1 STATWT=1 IA=0.9137 IB=7.2183 IC=8.1320 Nu=3114,1917, 1406,1116,1042,666 REF=Burcat G3B3 HF298=-382.529+/-0.47 kJ REF=ATcT C 2011 {HF298=-385.43+/-8. kJ REF=Burcat G3B3; HF298=-376.56 kJ REF=JANAF 61} Max Lst Sq Error Cp @ 6000 K 0.47% HFCO T07/11C 1.O 1.F 1.H 1.G 200.000 6000.000 B 48.01644 1 4.78813214E+00 4.76650220E-03-1.74367126E-06 2.84956025E-10-1.72050907E-14 2 -4.79424476E+04 3.51967468E-01 3.74246307E+00-1.31011108E-03 2.46792673E-05 3 -3.12953787E-08 1.22624735E-11-4.72269701E+04 7.89719615E+00-4.60074015E+04 4 99766-68-4 CHFO+ cation HFCO SIGMA=1 STATWT=2 IA=0.9487 IB=6.9437 IC=7.8925 Nu=3014, 1608,1301,1199,987,496 REF=Burcat G3B3 HF298=819.23+/-1.25 kJ REF=ATcT C 2011 {HF298=815.684+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K ).50%. WARNING! The electron is not appearing in line # 1. For the correct formula use only NEWNASA (9-term) file or for enhanced CHEMKIN/SENKIN program THERM.DAT file HFCO+ T12/11C 1.H 1.F 1.O 1.G 298.150 6000.000 B 48.01589 1 5.18669681E+00 4.44953246E-03-1.63887148E-06 2.69042804E-10-1.62950872E-14 2 9.64780565E+04-1.01182001E+00 3.04293200E+00 5.44395902E-03 7.60914680E-06 3 -1.32443542E-08 5.39842185E-12 9.73373411E+04 1.13291334E+01 9.85301599E+04 4 2670-13-5 CHF2 RADICAL STATWT=2 From Original TRC 6/88 Tables HF298=-238.9 kJ IAIBIC=92.E+117 NU=1165,1175,3000,600,1316,500 HF298=-254. kJ REF=TSIV 1979} Max Lst Sq Error Cp @ 400 K & 5500 K 0.38% CHF2 g 6/88C 1.H 1.F 2. 0.G 200.000 6000.000 C 51.01545 1 5.52321120E+00 4.21970092E-03-1.58435294E-06 2.63969157E-10-1.61337618E-14 2 -3.08945160E+04-2.40335469E+00 4.12220872E+00-2.33706659E-03 2.99282606E-05 3 -3.88422961E-08 1.55352879E-11-3.00530523E+04 7.22245467E+00-2.87329019E+04 4 75-46-7 CHF3 (FLUOROFORM) TRIFLUOROMETHANE (HFC-23) SIGMA=3 IA=IB=7.898 IC=14.403 NU=507(2),700,1117,1152(2),1372(2),3036 REF=Zachariah, Westmoreland, Burgess, Tsang & Melius JPC 100,(1996),8737-8747 HF298=-165.7 Kcal REF=TRC/81 {HF298=-695.85+/-0.54 kJ REF=ATcT C/D} HF298(liq)=-704.31+/-0.6 kJ REF=ATcT C Max Lst Sq Error Cp @ 1300 K 0.45%. CHF3 FLUOROFORM T 9/99C 1.H 1.F 3. 0.G 200.000 6000.000 B 70.01385 1 7.24609031E+00 5.42386441E-03-2.02314394E-06 3.34946402E-10-2.04067524E-14 2 -8.63258026E+04-1.28982398E+01 2.73539203E+00 8.72478957E-03 1.74821510E-05 3 -3.21504750E-08 1.41694928E-11-8.46839564E+04 1.24879863E+01-8.33830015E+04 4 16520-12-0 CHI2 DiIodoMethyl Radical SIGMA=1 STATWT=2 IAIBIC=28.3 E-117 Nu=125,255, 486,716,1106,3098 HF298=290.4+/-6. kJ REF=Marshall et al JPC A 109,(2005),6371 {HF298=314.4+/-3.3 kJ REF=Setula PCCP 4,(2002),455} Max Lst Sq Error Cp @ 6000 K 0.20% CHI2 T 8/08C 1.I 2.H 1. 0.G 200.000 6000.000 B 266.82758 1 7.24049345E+00 2.38505456E-03-8.40506702E-07 1.33930884E-10-7.94456720E-15 2 3.25280161E+04-7.00140783E+00 3.63066243E+00 1.78147927E-02-2.70215290E-05 3 2.06195866E-08-6.13248512E-12 3.32534797E+04 1.02977777E+01 3.49268929E+04 4 75-47-8 CHI3 (IODOFORM) TriIodoMethane SIGMA=3 IA=IB=132.8005 IC=263.4337 NU=2974, 427,153,1065(2),573(2),111(2) HF298=210.874 +/-4.2 kJ HF0=218.8 kJ REF=Kudchadker & Kudchadker JPCRD 4,(1975),457 {HF298=208.5 kJ REF=Marshall JPC A 109,(2005),6371} HF298(solid)=181.1+/-1 kJ REF=Carson et al J. Chem Thermo. 25,(1992),261} Max Lst Sq Error Cp @ 6000 K 0.33%. CHI3 IODOFORM g 8/99C 1.H 1.I 3. 0.G 200.000 6000.000 B 393.73205 1 9.68729360E+00 2.99956270E-03-1.09071270E-06 1.77574920E-10-1.06948694E-14 2 2.20877279E+04-1.38894326E+01 4.17736834E+00 2.47739875E-02-3.54747700E-05 3 2.54962645E-08-7.20982666E-12 2.32819472E+04 1.29496063E+01 2.53621200E+04 4 74-90-8 HCN STATWT=1 SIGMA=1 BE=1.4782216 NU=2096,713.5(2),3311 X11=-7.0741 X12=-2.5265 X13=-10.4434 X22=-2.6533 X23=-19.0055 X33=-52.4901 G22=5.160 Y111=-.1889 Y112=-.0012 Y113=-.7723 Y122=-.0747 Y123=.1240 Y133=-1.1010 Y222=.0285 Y223=-.0375 Y233=-.1230 Y=333=.2702 ALFAB1=.009975 ALFAB2=-.0035616 ALFAB3=.010446 D000=.000002909 REF=Gurvich 91 HF298=129.799+/-0.38 kJ REF=ATcT A (HF298=129.29+/-0.09 kJ REF=ATcT C 2011; HF298=132+/-4 kJ REF=Gurvich 91 ) Max Lst Sq Error Cp @ 6000 K 0.30%. HCN ATcT/AH 1.C 1.N 1. 0.G 200.000 6000.000 A 27.02538 1 3.80231648E+00 3.14630087E-03-1.06315727E-06 1.66185438E-10-9.79891962E-15 2 1.42849502E+04 1.57501632E+00 2.25901199E+00 1.00510475E-02-1.33514567E-05 3 1.00920479E-08-3.00880408E-12 1.45903166E+04 8.91631960E+00 1.56111424E+04 4 12601-62-6 HCN+ Hydrocyanid cation SIGMA=1 STATWT=2 [Be=1.30423] Nu=3070,1800, 760,[505] REF= M. Jacox NIST Webbook 2009 [] G3B3 calc HF298=1448.748+/-0.419 kJ REF=ATcT A {HF298=1448.3 +/-8. kJ REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.34 % HCN+ T 1/09H 1.C 1.N 1.E -1.G 298.150 6000.000 B 27.02483 1 4.13577638E+00 2.94474134E-03-1.04591791E-06 1.67502791E-10-9.96950834E-15 2 1.72797154E+05 6.44490002E-01 2.51835189E+00 9.71916113E-03-1.31496816E-05 3 1.04678261E-08-3.36352449E-12 1.73157586E+05 8.49967219E+00 1.74243341E+05 4 12334-27-9 HCN- anion SIGMA=1 STATWT=2 A=18.958 B=1.471 C=1.0656 Nu=1916,1614,945 REF=CCCBDB.NIST.gov HF298=123.31+/-0.1 kJ REF=Ruscic ATcT C 2011 Thermal elect Max Lst Sq Error Cp @ 1300 K 0.50%. HCN- T 1/16C 1.H 1.N 1.E 1.G 298.150 6000.000 B 27.02593 1 4.21394106E+00 2.71669781E-03-1.03291107E-06 1.73008365E-10-1.06207008E-14 2 1.32623615E+04 1.95907920E+00 4.02943973E+00-2.34968684E-03 1.45803001E-05 3 -1.55268922E-08 5.32695465E-12 1.36331114E+04 4.39225464E+00 1.48306996E+04 4 6914-07-4 HNC STATWT=1 SIGMA=1 B0=1.512 NU=3653,464(2),2024 REF=M. JACOX 98 HF298=191.908+/-0.694 kJ REF=ATcT A {HF298=191.961+/-0.55 kJ REF=ATcT 2011; HF298=192.39+/-0.38 REF=Ruscic et al JPC A 2015 DOI:10.1021/acs.jpca 5b08406; HF0=194.+/-9. KJ REF=Gurvich 1991} Max Lst Sq Error Cp @ 400 K 0.30%. HNC ATcT/AH 1.N 1.C 1. 0.G 200.000 6000.000 B 27.02538 1 4.22248262E+00 2.59458082E-03-8.58480324E-07 1.30744940E-10-7.50339813E-15 2 2.17156730E+04-7.79706410E-02 2.30186822E+00 1.54157449E-02-3.13261898E-05 3 3.08816218E-08-1.11912204E-11 2.19306327E+04 8.14749128E+00 2.30810956E+04 4 74158-11-5 HNC+ Hydrogen Isocyanic ion SIGMA=1 STATWT=2 B0=1.56893 Nu=3365,2195,577.6(2) T0=17200. HF298=1359.05+/-1.31 kJ REF=ATcT C 2011 {HF298=1359.3+/-8. kJ REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.30% HNC+ T 8/11H 1.C 1.N 1.E -1.G 298.150 6000.000 B 27.02483 1 3.93132592E+00 3.00004983E-03-1.05427517E-06 1.71276981E-10-1.02687790E-14 2 1.62143484E+05 1.82205969E+00 2.37074778E+00 1.21573841E-02-2.07847200E-05 3 1.85209822E-08-6.22628537E-12 1.62357987E+05 8.74747544E+00 1.63455213E+05 4 96913-22-3 HNC- Methyl imino- HF298=185.54+/-0.38 kJ REF=Ruscic et al JPC A 2015 DOI:10.1021/acs.jpca 5b08406 75-13-8 HNCO HYDROGEN ISOCYANATE Isocyanic Acid SIGMA=1 STATWT=1 A0=30.638 B0=0.369 C0=.364 NU=3538,2269,1327,777,656,577 REF=Jacox Webbook HF0=-27.63+/-1 kcal REF=Shuurman et al JCP 120,(2004),11586 {HF298=-27.9 KCAL REF=East & Allen JCP 99,(1993), 4638; HF0=-27.89+/-3 kcal REF=Melius RJ5 1987; HF298=-119.05+/-0.4 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 0.33% HNCO Isocyanic AciA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1 5.30045051E+00 4.02250821E-03-1.40962280E-06 2.23855342E-10-1.32499966E-14 2 -1.61995274E+04-3.11770684E+00 2.24009031E+00 1.45600497E-02-1.54352330E-05 3 8.55535028E-09-1.79631611E-12-1.54589951E+04 1.21663775E+01-1.42642740E+04 4 444010-28-0 HNCO+ Hydrogen Isocyanate cation SIGMA=1 STATWT=2 IA=0.1056 IB=7.8033 IC=7.9090 Nu=3401,2039.5,1220.5,768,513,468 REF=Burcat G3B3 HF298=1006.58 +/-0.58 kJ REF=ATcT C 2011 {HF298=996.04+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.33% HNCO+ T 8/11H 1.N 1.C 1.O 1.G 298.150 6000.000 B 43.02423 1 5.65469913E+00 3.77334301E-03-1.33505866E-06 2.13399649E-10-1.26889327E-14 2 1.19036524E+05-5.54349887E+00 2.40274777E+00 1.62285261E-02-2.10719365E-05 3 1.52035778E-08-4.46922098E-12 1.19783605E+05 1.04508480E+01 1.21063057E+05 4 420-05-3 HOCN Cyanic Acid trans Sigma=1 STATWT=1 IA=0.120574 IB=7.71032 IC=7.8309 Nu=3570,2286,1228,1081,509,460 REF=Jacox Webbook HF0=-3.05+/-1 kcal REF=Shuurman et al JCP 120,(2004),11586 {HF298=-14.861+/-1. kJ REF=ATcT C 2011 HF0=-2.82+/-5 kcal REF=Melius RJ6 87} Max Lst Sq Error Cp @ 6000 K 0.33%. HOCN Cyanic Acid A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1 5.28767714E+00 4.01746511E-03-1.40407465E-06 2.22562614E-10-1.31562375E-14 2 -3.77409807E+03-2.64470976E+00 2.88943546E+00 1.16487242E-02-1.08005006E-05 3 5.44138776E-09-1.06857286E-12-3.15296691E+03 9.51295652E+00-1.85890558E+03 4 506-85-4 HCNO Fulminic Acid (Linear) SIGMA=1 STATWT=1 IB=7.127865 Nu=3309,2268,1174, 575(2),554(2) REF=Melius C17B 1987 HF0=40.88+/-2 kcal REF=Shuurman et al JCP 120,(2004),11586 {HF298=169.32+/-1.14 kJ REF=ATcT C 2011; HF0=43.62+/-3 kcal REF=Malius C17B 1987} Max Lst Sq Error Cp @ 6000 K 0.33%. HCNO Fulminic AcidA 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1 5.91979744E+00 4.00114600E-03-1.42063343E-06 2.27569621E-10-1.35504870E-14 2 1.80385534E+04-8.26935223E+00 6.07949401E-01 2.82182431E-02-4.60451618E-05 3 3.82559486E-08-1.23226501E-11 1.90714209E+04 1.69199098E+01 2.01698706E+04 4 114766-65-3 HCNO+ Fulminic Acid cation (Linear) SIGMA=1 STATWT=2 IB=7.4105 Nu=3230,2100, 1100,568(2),506(2) REF=Estimated after HCNO. HF298=1218.89+/-1.53 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.33% HCNO+ T 8/11H 1.C 1.N 1.O 1.G 298.150 6000.000 D 43.02423 1 6.14295713E+00 3.84728759E-03-1.37586608E-06 2.21483345E-10-1.32338604E-14 2 1.44395822E+05-8.65783464E+00 1.11129690E+00 2.57273378E-02-3.99372122E-05 3 3.18403190E-08-9.91911342E-12 1.45417706E+05 1.54371237E+01 1.46597935E+05 4 51060-05-0 HONC SIGMA=1 STATWT=1 IA=0.12848 IB=7.3548 IC=7.48159 Nu=3602,2229, 1409,995,304,250.2 REF=Melius C27 1987 HF0=56.34+/-1 kcal REF=Shuurman et al JCP 120,(2004),11586 {HF298=233.147+/-1. kJ REF=ATcT C 2011; HF0=55.92+/-4.5 kcal REF=Melius C27 1987} Max Lst Sq Error Cp @ 6000 K 0.31%. HONC A 5/05H 1.N 1.C 1.O 1.G 200.000 6000.000 B 43.02478 1 5.40214604E+00 3.88924878E-03-1.35173730E-06 2.13424929E-10-1.25801686E-14 2 2.62745253E+04-2.27016401E+00 4.32473877E+00 6.65109255E-03-4.35816707E-06 3 2.13098554E-09-6.08147518E-13 2.66128773E+04 3.42337782E+00 2.81633382E+04 4 12347-01-2 CHN2 CYANAMIDE RADICAL HN*-CN SIGMA=1 STATWT=2 IA=0.1319 IB=7.5970 IC=7.7289 NU=3450,1928,1201,1079,466,451 HF298=75.487+/-2 kcal REF=Burcat G3B3 {HF298=76.433 kcal REF=BAC/MP4 C. Melius Private Communication.} Max Lst Sq Error Cp @ 6000 K 0.34% HNCN singlet HN* T03/10C 1.H 1.N 2. 0.G 200.000 6000.000 B 41.03212 1 5.53846448E+00 3.89054126E-03-1.38104752E-06 2.21294765E-10-1.31827325E-14 2 3.59635337E+04-3.39587098E+00 3.06754311E+00 1.06789939E-02-7.96224305E-06 3 2.59883390E-09-1.27057612E-13 3.66623508E+04 9.41074995E+00 3.79863165E+04 4 150085-49-7 CHN2 Diazirinyl Radical cyc(-CH-N=N-) SIGMA=2 STATWT=2 IA=1.9264 IB=2.8453 IC=4.5804 Nu=3133,1651,1130,1073,946,651 HF298=132.93 kcal REF=Burcat G3B3 {HF298=133.77 kcal REF=G2 calc Catoire & Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 400 K 0.48% CHN2 cyc(-CH-N=N-)T01/07C 1.H 1.N 2. 0.G 200.000 6000.000 B 41.03212 1 5.38923421E+00 4.20924717E-03-1.53877751E-06 2.51413968E-10-1.51792296E-14 2 6.47680989E+04-3.56248781E+00 3.41465363E+00 8.79196565E-04 2.34731979E-05 3 -3.32568950E-08 1.37857856E-11 6.56872640E+04 8.62068966E+00 6.68925914E+04 4 N/A CH(O)N3 Formil Azide SIGMA=1 STATWT=1 IA=5.0007 IB=20.6643 IC=25.665 Nu=3085,2297,1798,1418,1275,1016.5,965,835,597,500,257,169 HF298=39.098+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.49%. CHON3 T 1/13C 1.H 1.O 1.N 3.G 200.000 6000.000 B 71.03826 1 8.23068062E+00 7.23771196E-03-2.67838697E-06 4.41021446E-10-2.67658976E-14 2 1.63880385E+04-1.53377460E+01 3.33798119E+00 1.62333419E-02-1.42595553E-06 3 -1.06068006E-08 5.66569422E-12 1.79889093E+04 1.10974709E+01 1.96747652E+04 4 517-25-9 CH(NO2)3 Tri-Nitro Methane STATWT = 1 SYMNO = 3 IA = 50.830948 IB = 68.4055572 IC = 99.2098743 (Ir(NO2)= 5.96 ROSYM = 2 V(2) = 0.1 kcal/mole)3 NU = 2749,1962,1572,1261,1232,1167,1135,1064,993,884,724,708,670,619,563,490, 449,421,368,347,335,210,170,157. REF= A.BURCAT PM3 JPCRD 28,(1999),63 Moments=Melius HF298=-3.2 kcal REF=Carpenter et. al. JCED 15,(1970),535 Max Lst Sq Error Cp @ 1300 K 0.50% CH(NO2)3 T09/10C 1.H 1.N 3.O 6.G 200.000 6000.000 B 151.03526 1 1.96787139E+01 9.79219740E-03-3.98953951E-06 6.90038166E-10-4.30974919E-14 2 -9.12955603E+03-6.53723290E+01 1.67089444E+00 6.80306524E-02-7.78811825E-05 3 4.43795318E-08-1.00715836E-11-4.52709254E+03 2.56726048E+01-1.61029333E+03 4 2597-44-6 CHO SIGMA=1 STATWT=2 A0=24.562 B0=1.498 C0=1.403 NU=2435,1878,1087 REF=Marenich & Boggs JPC 107 (2003),2343-2350 Direct summation using CCSD(T) method. Calc. from their tables HF298=42.3+/-2.0 kJ HF0=41.9 kJ {HF298=41.83+/-0.1 kJ REF=ATcT C; HF298=38.8+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012},182} Max Lst Sq Error Cp @ 1500 K 0.63%. CHO T 5/03C 1.H 1.O 1. 0.G 200.000 6000.000 A 29.01804 1 3.92001542E+00 2.52279324E-03-6.71004164E-07 1.05615948E-10-7.43798261E-15 2 3.65342928E+03 3.58077056E+00 4.23754610E+00-3.32075257E-03 1.40030264E-05 3 -1.34239995E-08 4.37416208E-12 3.87241185E+03 3.30834869E+00 5.08749163E+03 4 17030-74-9 CHO+ FORMYL ION B0=1.488 NU=3088.74,829.72(2),2183.95 REF=Jacox JPCRD 27, (1998),145. HF298=833.908+/-0.26 kJ REF=ATcT A (HF298=833.44+/-0.1 kJ REF=ATcT C 2011; HF298=833. KJ REF=JANAF 70} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.39%. CHO+ ATcT/AH 1.C 1.O 1.E -1.G 298.150 6000.000 B 29.01749 1 3.60741725E+00 3.39655575E-03-1.20330954E-06 1.92326752E-10-1.14294843E-14 2 9.89901570E+04 2.55193114E+00 2.09628893E+00 9.63027792E-03-1.21901677E-05 3 9.41014765E-09-2.96498603E-12 9.93329664E+04 9.91592486E+00 1.00295507E+05 4 57340-31-5 CHO- FORMYL anion SIGMA=1 STATWT=1 IA=0.2280 IB=1.9789 IC=2.2069 Nu=1030.1, 1298,1734 REF=Burcat G3B3 calc. HF298=5.958+/-0.54 kJ REF=ATcT A Thermal Electron Convention.Max Lst Sq Error Cp @ 1300 K 0.48%. HCO- Formyl anion T 5/09H 1.C 1.O 1.E 1.G 298.150 6000.000 B 29.01859 1 4.56795536E+00 2.41316049E-03-9.27187790E-07 1.56351692E-10-9.64233610E-15 2 -9.92061208E+02-5.28638356E-01 3.83642528E+00-1.95138411E-03 1.64322414E-05 3 -1.90587266E-08 6.94208137E-12-4.51310417E+02 4.87651754E+00 7.16578608E+02 4 71080-92-7 COH HYDROXYMETHYLIDYNE SIGMA=1 STATWT=1 A0=23.428 B0=1.401 C0=1.315 NU=1108, 1375,3144 Calculated from tables of direct summation. HF298=218.1 kJ HF0=217.8 kJ REF=Marenich and Boggs JPC 107 (2003) 2343. {HF298=217.98+/-0.7 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 900 K 0.46% @ 1500 K 0.32% COH C-OH IU5/03C 1.H 1.O 1. 0.G 200.000 6000.000 A 29.01804 1 4.23892214E+00 1.96576170E-03-3.82075171E-07 4.80137647E-11-3.11176347E-15 2 2.47261645E+04 1.99698242E+00 4.36380907E+00-5.35204137E-03 2.31954508E-05 3 -2.66109040E-08 1.02711962E-11 2.50108717E+04 2.98106307E+00 2.62312512E+04 4 81747-63-9 COH- Isoformyl?? anion SIGMA=1 STATWT=1 IA=0.4168 IB=2.7319 IC=3.1487 Nu=2040.5,343.5,257 REF=Burcat B3LYP/6-31G(d) HF298=47.2+/-2.7 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.22%. COH- Isoformyl T 4/14C 1.O 1.H 1.E 1.G 298.150 6000.000 B 29.01859 1 5.51500407E+00 1.40698320E-03-5.25584170E-07 8.70305487E-11-5.30100485E-15 2 3.91747743E+03-3.18158332E+00 4.87865474E+00 4.03335991E-03-5.91786486E-06 3 5.53335746E-09-2.04937460E-12 4.08529830E+03-2.04981241E-02 5.67682281E+03 4 906071-86-1 CHOS Methyloxo thio radical O=CH-S* SIGMA=1 STATWT=2 IA=1.2006 IB=12.9546 IC=14.1552 Nu=2996,1706,1360,928,739,245 HF298=6.482+/-2 kcal REF=Burcat G3B3 {HF298=7.85 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.40%. CHOS O=CH_S* T 4/14C 1.H 1.O 1.S 1.G 200.000 6000.000 B 61.08404 1 5.59462766E+00 4.03261459E-03-1.47581439E-06 2.41230874E-10-1.45665608E-14 2 1.16956647E+03-1.31784612E+00 3.84604882E+00 4.61092621E-03 7.52427763E-06 3 -1.32039432E-08 5.60078274E-12 1.86718249E+03 8.76043832E+00 3.26185043E+03 4 2564-86-5 COOH HydroxyFormil Rad Equil HOCO SIGMA=1 STATWT=2 IAIBIC=35. NU=3316,1797, 1261,1088,620,615 REF=TSIV HF298=-183.971+/-0.533 kJ equil REF=ATcT C 2011; {HF298=-181.32+/-2.3 kJ REF=ATcT A; HF298=-213.+/-13 KJ REF=Gurvich 91; HF298=-185.7 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.39%. The polynomials were adjusted by B. Ruscic. COOH equilib A 5/14C 1.O 2.H 1. 0.G 200.000 6000.000 B 45.01744 1 5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 -2.36480760E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 -1.07135205E-08 5.11587057E-12-2.33512327E+04 1.12925886E+01-2.21265065E+04 4 2564-85-5 COOH HOCO trans SIGMA=1 STATWT=2 IA=0.5200 IB=7.3649 IC=7.885 Nu=3741, 1914,1260,1097.4,613,555.6 REF=Burcat G3B3 HF298=-184.36+/-0.55 kJ REF=Ruscic ATcT D 2013 {HF298=185.66+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.33%. The polynomials were adjusted by B. Ruscic. HOCO trans A 5/14C 1.H 1.O 2. 0.G 200.000 6000.000 B 45.01744 1 5.40551345E+00 3.91841122E-03-1.37264274E-06 2.18152683E-10-1.29266159E-14 2 -2.38714810E+04-2.21101524E+00 2.89476190E+00 8.72409710E-03-4.90387397E-07 3 -6.49000220E-09 3.51803859E-12-2.34113119E+04 1.12391388E+01-2.21734128E+04 4 2564-85-5 COOH HOCO cis SIGMA=1 STATWT=2 IA=0.60675 IB=7.1599 IC=7.7667 Nu=3514, 1880,1312,1092,615,593 REF=Burcat G3B3 HF298=-177.06+/-0.62 kJ REF=Ruscic ATcT D 2013 {HF298=178.38+/-0.84 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.37%. The polynomials were adjusted by B. Ruscic. HOCO cis A 5/14C 1.H 1.O 2. 0.G 200.000 6000.000 B 45.01744 1 5.31835901E+00 4.09513897E-03-1.45743318E-06 2.34001740E-10-1.39610583E-14 2 -2.29140632E+04-1.76489310E+00 2.91857836E+00 8.11744264E-03 1.06216106E-06 3 -7.89057499E-09 3.96849841E-12-2.25251756E+04 1.12426809E+01-2.12954245E+04 4 638-71-1 HOCO+ Hydroxyformil Radical SIGMA=1 STATWT=1 IA=0.1063 IB=7.8768 IC=7.9832 Nu=3468,2478,1274,1004,576,531 REF=Burcat G3B3 HF298=604.166+/-0.472 kJ REF=ATcT C 2011 {HF298=599.16+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.34%. HOCO+ Carboxyl r T10/11H 1.C 1.O 2.E -1.G 298.150 6000.000 B 45.01689 1 5.13247698E+00 4.15983458E-03-1.45507370E-06 2.30691846E-10-1.36358199E-14 2 7.07963276E+04-1.91634929E+00 2.22231714E+00 1.51445649E-02-1.83929502E-05 3 1.26278557E-08-3.54749364E-12 7.14675617E+04 1.24216071E+01 7.26640536E+04 4 78944-70-4 HOCO- Hydroxyformil radical anion SIGMA=1 STATWT=1 IA=1.0725 IB=6.7506 IC=7.823 Nu=3399,1633,1181,716,700.5,517.5 REF=Burcat G3B3 HF298=-329.5+/-1.2 kJ REF=Ruscic ATcT D 2013 {HF298=326.7+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.32%. HOCO- cis H T 1/14C 1.H 1.O 2.E 1.G 298.150 6000.000 B 45.01799 1 5.89753522E+00 3.59938418E-03-1.28343877E-06 2.06324420E-10-1.23204072E-14 2 -4.17934351E+04-5.23171846E+00 1.86167705E+00 1.73128213E-02-1.97198234E-05 3 1.18319078E-08-2.87909811E-12-4.08018743E+04 1.49932573E+01-3.96295151E+04 4 16499-21-1 HCOO Formyloxyl Radical T0=0 SIGMA=1 STATWT=2 IA=0.534093 IB=7.197095 IC=7.731188 Nu=664,830.5,1205,1424,2367,2455 T0=217.8 SIGMA=1 STATWT=2 IA=1.109518 IB=5.770324 IC=6.879842 Nu=660,1162,1302,2237,1514,3212 T0=4323. SIGMA=1 STATWT=2 IA=0.423184 IB=7.460512 IC=7.883696 Nu=733,963, 978,1409,1516,3310 REF=Kim et al JCP 103,(1995),7801 vib; Fabian & Janoshek Theochem 713,(2005),227 moments HF298=-125.059+/-0.6 REF=ATcT C 2011 {HF298=-31+/-3 kcal REF=Kim et al JCP 103,(1995),7801 exper; HF298=-37.7 kcal REF=Holmes Lossing & Mayer JACS 113,(1991),9723 exper HF298=-28.5+/-0.7 kcal REF=Langford et al JCS Faraday Trans 93,(1997),3757 exper; HF298=-30.+/-1 kcal REF=Haworth et al JPC A 104,(2000),7600 G3MP2 calc HF298=-30.4 kcal REF=Dixon Feller,Francisco JPC A 107,(2003),186 CCSDT calc HF0=-29.3 kcal REF=Feller, Dixon,Francisco JPC A 107,(2003), 1604; HF298=-30.4 kcal REF=Fabian & Janoshek Theochem 713,(2005),227 G3B3MP2 calc; HF298=-36.0 kcal REF=Benson 1976; HF298=-21.9 +/-2 kcal REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 1500 K 0.43%. HCOO Formyloxy T 7/11C 1.H 1.O 2. 0.G 200.000 6000.000 B 45.01744 1 4.14879557E+00 5.58144141E-03-1.99182194E-06 3.15300327E-10-1.85171887E-14 2 -1.66896104E+04 5.08764733E+00 4.76686225E+00-4.65307002E-03 2.66314064E-05 3 -2.95373687E-08 1.08273683E-11-1.64375073E+04 3.98050950E+00-1.50410547E+04 4 12311-97-6 HCOO- Formyloxy anion SIGMA=1 STATWT=1 IA=0.7730 IB=6.9236 IC=7.6966 Nu=2480,1776,1428,1369,1070.6,765 REF=Burcat G3B3 HF298=-472.05+/-0.75 kJ REF=ATcT C 2011 {HF298=-473.59+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.65% CHO2- Formyloxy T01/07C 1.H 1.O 2.E 1.G 298.150 6000.000 B 45.01799 1 4.64053354E+00 5.14243825E-03-1.93660556E-06 3.22416463E-10-1.97122674E-14 2 -5.87433109E+04 6.51021976E-01 3.48845650E+00-2.91890924E-04 2.01968637E-05 3 -2.37910014E-08 8.54664245E-12-5.79368089E+04 8.87310001E+00-5.67742417E+04 4 438586-67-5 HC-O-O DIOXYMETHYLENE SIGMA=1 STATWT=2 IA=1.4669 IB=5.7234 IC=7.1903 Nu=2890,1590,1068,805,473,406 REF=Burcat G3B3 HF298=329.9+/-5.9 kJ REF=Ruscic ATcT D 2013 {HF298=329.65+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.36%. HCOO DioxymethylenT11/14H 1.C 1.O 2. 0.G 200.000 6000.000 B 45.01744 1 6.15739844E+00 3.53010838E-03-1.29485342E-06 2.11971488E-10-1.28131778E-14 2 3.74462692E+04-5.59501200E+00 2.61969090E+00 1.50947877E-02-1.63814492E-05 3 9.53125537E-09-2.27247304E-12 3.83526133E+04 1.22797116E+01 3.96776238E+04 4 120595-16-6 HC*(O-O) Cyclo Radical SIGMA=2 STATWT=2 IA=1.1159 IB=5.8384 IC=6.9543 Nu=3084,1507,1306.5,1104,1029,646.6 REF=Burcat G3B3 HF298=212.75+/-1.97 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 400 & 6000 K 0.44%. HC(OO) cyclo rad T 9/11H 1.C 1.O 2. 0.G 200.000 6000.000 C 45.01744 1 5.25882706E+00 4.36477293E-03-1.60399360E-06 2.62960973E-10-1.59131574E-14 2 2.34793706E+04-2.49085973E+00 3.77830394E+00-2.21086037E-03 3.02755968E-05 3 -3.92650456E-08 1.56886594E-11 2.43622674E+04 7.62192880E+00 2.55877977E+04 4 N/A HCO3- HO-C(=O)O*- bicarbonate cation SIGMA=1 STATWT=1 IA=6.8875 IB=7.3685 IC=14.2561 Nu=3723,1847,1333.5,1207,877,809,624,557,538 HF298=-737.57+/-8. kJ REF=Burcat G3B3 thermal electron conv Max Lst Sq Error Cp @ 1300 K 0.39% HCO3- gas T 1/12C 1.O 3.H 1.E 1.G 298.150 6000.000 B 61.01739 1 7.36645507E+00 5.00158276E-03-1.80067797E-06 2.91606176E-10-1.75097599E-14 2 -9.15702268E+04-1.23983776E+01 6.36697228E-01 2.65848228E-02-2.84827025E-05 3 1.53637834E-08-3.26114474E-12-8.98573981E+04 2.16337645E+01-8.87087754E+04 4 56240-83-6 CHO3 formylperoxy radical O=C(H)OO* SIGMA=1 STATWT=2 IA=1.3994 IB=16.4158 IC=17.8152 Nu=3088,1908,1345,1165,1016.1,992,596,408,176 HF298=-26.045+/-2. kcal REF=Burcat G3B3 {HF298=25.2+/-0.9 kcal REF=Green et al JPC A 116,(2012), 9033} Max Lst Sq Error Cp @ 1300 K 0.43%. CHO3 formylperoxy T 4/15C 1.H 1.O 3. 0.G 200.000 6000.000 B 61.01684 1 7.26425669E+00 5.32196974E-03-1.96520055E-06 3.23182996E-10-1.95989250E-14 2 -1.59242239E+04-1.03647520E+01 3.64808935E+00 9.57717212E-03 7.55287366E-06 3 -1.81264650E-08 8.27293980E-12-1.46544449E+04 9.67735548E+00-1.31062781E+04 4 6829-52-3 HCP Methinophosphide SIGMA=1 STATWT=1 B0=0.666523 Nu=3381.5,1338.2,736.3(2) HF298=216.363+/-8. kJ REF=Burcat G3B3 {HF298=216.363+/-20. kJ REF=JANAF adju- sted value CCCBDB NIST Gov} Max Lst Sq Error Cp @ 400 K 0.32%. CHP MethinophospidT 5/14C 1.H 1.P 1. 0.G 200.000 6000.000 B 43.99240 1 4.44451922E+00 2.56645894E-03-8.87609885E-07 1.39662528E-10-8.21218546E-15 2 2.44378512E+04-6.21255362E-01 2.50049446E+00 6.61002509E-03 1.30151302E-07 3 -6.84591315E-09 3.86006091E-12 2.49935785E+04 9.61660213E+00 2.60223393E+04 4 36058-28-3 HCS RADICAL SIGMA=1 STATWT=2 IA=0.0949 IB=4.1752 IC=4.2701 NU=3120,1194.5, 874 HF298=67.512+/-2 kcal REF=Burcat G3B3 {HF298=71.7+/-2. kcal REF=Ruscic & Berkowitz JCP 98,(1993),2568 Max Lst Sq Error Cp @ 400 K 0.38% HCS Radical G3B3 T03/10C 1.H 1.S 1. 0.G 200.000 6000.000 B 45.08464 1 4.24664932E+00 2.35823084E-03-8.25468697E-07 1.30882236E-10-7.73500263E-15 2 3.24994581E+04 3.27483332E+00 3.79164958E+00-4.94798913E-04 1.27553978E-05 3 -1.73549729E-08 7.20528315E-12 3.27828773E+04 6.50582055E+00 3.39731635E+04 4 2465-56-7 CH2 METHYLENE RADICAL SINGLET SIGMA=2 STATWT=1 T0=0 IA=0.1391 IB=0.2498 IC=0.3960 NU=2806,1353,2865. T0(b 1B1)=8350. NU=3000,570,3000 A0=73.8 B0=8.59 C0=7.2 HF298=428.8+/-1.6 kJ HF0=428.3+/-1.6 kJ REF=Ruscic et al JPCRD IUPAC Task Group 2003. {HF298=429.04+/-0.14 kJ REF=ATcT A} Max Lst Sq Error Cp @ 1300 K 0.40% CH2(1) SINGLET IU6/03C 1.H 2. 0. 0.G 200.000 6000.000 B 14.02658 1 3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 -6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15727280E+04 4 2465-56-7 CH2 METHYLENE RAD TRIPLET This is for applications where triplet methylene is not equilibrated with single methylene. Only HF0 is identical to the one given for the equilibrium Singlet and Triplet. HF298 is o,oo5 kJ lower than given for the equilibrium HF1000=1.1 kJ lower and HF3000 is 6.8 kJ lower than the equilibrium STATWT=3 SIGMA=2 A0=73.811 B0=8.450 C0=7.184 NU=3031,963, 3190 T0=3500 SIGMA=2 HF298=391.2+/-1.6 HF0=390.7 +/-1.6 kJ REF=Ruscic et al JPCRD 2003 IUPAC Task Group {HF298=391.46+/-0.13 REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.27% CH2 TRIPLET RAD IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 B 14.02658 1 3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 -3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 4 2465-56-7 CH2 METHYLENE RADICAL Equilibrium SINGLET + TRIPLET T0=0 SIGMA=2. STATWT=3 A0=73.811 B0=8.450 C0=7.184 NU=3031,963,3190. T0=3147. SIGMA=2 STATWT=1 A0=20.118 B0=11.205 C0=7.069 NU=3147,1353,2865 T0=11497. SIGMA=2 STATWT=1 A0=73.8 B0= 8.59 C0=7.2 Nu=3000,570,3000 HF298=391.2+/-1.6 kJ HF0=390.7+/-1.6 kJ REF=Ruscic et al JPCRD 2005 IUPAC Task Group {HF298=391.46 +/-0.27 kJ REF=ATcT A} Max Lst Sq Error Cp @ 6000 K 0.52% CH2 EQUILBRIUM IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 B 14.02658 1 3.11049513E+00 3.73779517E-03-1.37371977E-06 2.23054839E-10-1.33567178E-14 2 4.59715953E+04 4.62796405E+00 3.84261832E+00-7.36676871E-06 6.16970693E-06 3 -6.96689962E-09 2.64620979E-12 4.58631528E+04 1.27584470E+00 4.70504920E+04 4 15091-72-2 CH2+ Methylene cation SIGMA=2 STATWT=2 IA=0.0399 IB=0.3574 IC=0.3973 Nu=3286,3039,944 REF=Burcat G3B3 HF298=1399.825+/-0.276 kJ REF=ATcT A {HF298=1389.2 kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.23%. CH2+ cation T06/09C 1.H 2.E -1. 0.G 298.150 6000.000 B 14.02603 1 3.13582796E+00 3.01497967E-03-9.81603392E-07 1.47279277E-10-8.34384972E-15 2 1.67369024E+05 4.49066741E+00 3.23156672E+00 4.99864412E-03-7.43125499E-06 3 6.75315900E-09-2.24397519E-12 1.67226993E+05 3.42743675E+00 1.68359290E+05 4 50928-07-9 CH2- Methylene anion SIGMA=2 STATWT=2 IA=0.1718 IB=0.2471 IC=0.4189 Nu=2503,2491,1444 REF=Burcat G3B3 HF298=322.326+/-0.60 kJ REF=ATcT A 2005 {HF298=327.0+/-1 kJ REF=Leopold et al JCP 83,(1985),4849; HF298=331.686 kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.49% CH2- anion T06/09C 1.H 2.E 1. 0.G 298.150 6000.000 B 14.02713 1 2.88847744E+00 3.70455629E-03-1.33931284E-06 2.16933670E-10-1.30100424E-14 2 3.77269574E+04 6.04222834E+00 4.44327921E+00-4.10771310E-03 1.18189685E-05 3 -9.07361968E-09 2.37672959E-12 3.75368870E+04-9.65416881E-01 3.87666862E+04 4 74-97-5 CH2BrCl Halon 1011 SIGMA=1 IA=2.8733 IB=40.7671 IC=43.0964 NU=3003,1482, 1231,744,614,229,3066,1128,852 REF=Shimanouchi 1972 HF298=-43.47+/-8. kJ REF=Burcat G3B3 calc. {HF298=-44.69+/-5.4 kJ REF=ATcT C 2011; HF298=-45+/-15 kJ REF=Gurvich91; HF298=-46.+/-0.85 kJ REF=Kudchadker et al JPCRD 7,(1978),417} Max Lst Sq Error Cp @ 6000 K .41% CH2ClBr T12/08C 1.H 2.CL 1.BR 1.G 200.000 6000.000 B 129.38328 1 6.45766631E+00 5.81973597E-03-2.09076716E-06 3.37548946E-10-2.02083169E-14 2 -7.75335522E+03-4.65061231E+00 3.06179014E+00 1.04875513E-02 6.19810183E-06 3 -1.78894783E-08 8.64601075E-12-6.63083008E+03 1.39041403E+01-5.22832975E+03 4 373-52-4 CH2BrF BromoFluoroMethane SIGMA=1 STATWT=1 IAIBIC=1123.0 Nu=3053,2993,1461, 1313,1227,1050,939,641,314 HF298=-212.42+/-5.4 kJ REF=ATcT C 2011 {HF298=-215. kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 6000 K 0.46%. CH2FBr T 6/11C 1.H 2.F 1.BR 1.G 200.000 6000.000 B 112.92898 1 5.95777707E+00 6.32499431E-03-2.28672921E-06 3.70769207E-10-2.22636839E-14 2 -2.79869028E+04-3.41283857E+00 3.57972287E+00 3.57449131E-03 2.30359537E-05 3 -3.39966418E-08 1.41510216E-11-2.69172958E+04 1.10158218E+01-2.55481081E+04 4 557-68-6 CH2BrI BromoIodoMethane SIGMA=1 STATWT=1 IAIBIC=33100.E-117 Nu=144,517,616, 754,1065,1150,1374,2978,3053 HF298=56.8+/-6 kJ REF=Marshall et al JPC A 109, (2005),6371 {HF298=57.2 kJ REF=Kudchadker & Kudchadker JPCRD 7,(1978),1285} Max Lst Sq Error Cp @ 6000 K 0.37%. CH2BrI T 8/08C 1.H 2.BR 1.I 1.G 200.000 6000.000 B 220.83505 1 6.91535274E+00 5.38191682E-03-1.92599826E-06 3.10115721E-10-1.85305961E-14 2 4.22573134E+03-4.63920763E+00 2.95308378E+00 1.49985954E-02-6.07332891E-06 3 -5.35165613E-09 4.13616225E-12 5.34660894E+03 1.60367475E+01 6.83143084E+03 4 74-95-3 CH2Br2 DiBromoMethane SIGMA=2 STATWT=1 Ia-3.1852 Ib=69.6197 Ic=72.2609 Nu=168.5,583.6,640,815,1109,1209,1430,3121,3208 HF298=3.10+/-1.15 kJ REF=ATcT C 2011 {HF298=4.937 kJ HF0=26.329 kJ REF=Martin & Burcat JPC 108 (2004),7752; HF298=3.2+/-2.9 kJ REF=Baer et al JPC A 109,(2005),1802} Max Lst Sq Error Cp @ 6000 K 0.39% CH2Br2 T 6/11C 1.H 2.BR 2. 0.G 200.000 6000.000 B 173.83458 1 6.73007714E+00 5.54767619E-03-1.98600141E-06 3.19869628E-10-1.91178669E-14 2 -2.20551217E+03-5.41565857E+00 3.02310767E+00 1.25120467E-02 1.10912051E-06 3 -1.30810290E-08 7.02925787E-12-1.07188573E+03 1.43841202E+01 3.72842176E+02 4 6806-86-6 CH2CL Chloromethyl RADICAL SIGMA=2 STATWT=2 A0=9.152 B0=0.532 C0=0.502 NU=2950,3050,826.3,1391,1250,396.6 REF=Gurvich 91 HF298=119.2 REF=TRC/93 {HF298=116.87 kJ REF=TSIV} MAX LST SQ ERROR Cp @ 6000 K 0.40% CH2CL g12/99C 1.H 2.CL 1. 0.G 200.000 6000.000 B 49.47928 1 4.58143318E+00 4.70002394E-03-1.65867811E-06 2.64426164E-10-1.56861143E-14 2 1.26224801E+04 1.40525938E+00 3.52075492E+00 4.99532931E-03 4.40178197E-06 3 -9.08417002E-09 4.03782288E-12 1.30417996E+04 7.50945133E+00 1.43363830E+04 4 593-70-4 CH2ClF CLOROFLUOROMETHANE FC-31 SIGMA=1 STATWT=1 IAIBIC=481.65 Nu=2993,1475, 760,385,1236,3048,1068,1351,1001 REF=Gurvich 91 HF298=-62.749 kcal REF=Burcat G3B3 {HF298=-263.72+/-1.26 kJ REF=ATcT C 2011; HF298=-63.2 kcal REF=TRC 12/75; HF298=-270+/-15. kJ REF=TRC 6/89 and Gurvich 91} Max Lst Sq Error Cp @ 6000 K 0.48 %. CH2CLF GC-31 T12/08C 1.H 2.F 1.CL 1.G 200.000 6000.000 C 68.47768 1 5.72901958E+00 6.55434234E-03-2.37533364E-06 3.85757886E-10-2.31898849E-14 2 -3.39820173E+04-3.65473412E+00 3.61772664E+00 1.12919221E-03 2.99707793E-05 3 -4.12417501E-08 1.67946483E-11-3.28968776E+04 9.85303098E+00-3.15768458E+04 4 75-09-2 CH2Cl2 DICHLOROMETHANE SIGMA=2 STATWT=1 IAIBIC=1865.4 Nu=2998,1467,712,280, 1153,3065,898,1268,758 REF=Gurvich 1991 HF298=-22.8 Kcal REF=TRC 12/81 {HF298=-95.0+/-0.30 kJ REF=Gurvich 91; HF298=-94.67+/-0.6 kJ REF=ATcT C HF298=-90.67 REF=Burcat G3B3 2008} Max Lst Sq Error Cp @ 6000 K 0.43% CH2CL2 tpis91C 1.H 2.CL 2. 0.G 200.000 6000.000 B 84.93198 1 6.29318149E+00 5.98773270E-03-2.15635738E-06 3.48717095E-10-2.09014331E-14 2 -1.39806830E+04-5.90810756E+00 3.09078884E+00 8.35269259E-03 1.25182071E-05 3 -2.46845519E-08 1.11752358E-11-1.28332020E+04 1.20563837E+01-1.14733400E+04 4 86013-71-0 CH2DNO2 Nitro-Methane D STATWT = 1 SYMNO = 1 IA = 6.60202 IB = 8.90396 IC = 14.75046 I(red) = 0.619102 ROSYM = 2 V(2) = 0.104 kcal/mole NU = 463,579,651,893,957,1099,1254,1304,1338,1480,1557,2221,2997,3082. REF = McKee JACS 107,(1985),1900. HF298= -12.555 kcal REF =A. BURCAT TAE Report # 824a, 1998 Max Lst Sq Error Cp @ 1300 K 0.60% *** WARNING *** THIS COMPOUND CONTAINS 5 ELEMENTS BUT THE FORMULA LINE NO 1 CAN ACCOMODATE ONLY FOUR. See 9-THERM POLYNOMIALS**** NITRO-METHANE D T04/98 WARNING .! G 200.000 6000.000 B 62.04652 1 7.42983565E+00 1.02242244E-02-3.76339564E-06 6.17531100E-10-3.73902847E-14 2 -9.68557204E+03-1.23529524E+01 3.23582229E+00 6.54117396E-03 3.47848512E-05 3 -5.08832580E-08 2.07922157E-11-7.79017302E+03 1.29867207E+01-6.31809439E+03 4 676-55-1 CH2D2 METHANE-D2 STATWT=1. SIGMA=2. A0=4.303 B0=3.506 C0=3.05 NU=2974, 2202,1435,1033,1331,3013,1090,2234,1234 HF298=-81.75 kJ REF=BURCAT 79 MAX LST SQ ERROR CP @ 1300K 0.66%. CH2D2 Methane-D2 T12/09C 1.D 2.H 2. 0.G 200.000 6000.000 18.05478 1 3.16426364E+00 8.87534559E-03-3.21571681E-06 5.21928003E-10-3.13556049E-14 2 -1.14775557E+04 3.75555603E+00 4.79300813E+00-1.20475436E-02 5.23305287E-05 3 -5.59331976E-08 2.01716692E-11-1.10870943E+04-5.78026859E-01-9.83220899E+03 4 3744-29-4 CH2F RADICAL SIGMA=2 STATWT=2 A0=8.7591 B0=1.0233 C0=0.92547 NU=3290, 3144,1507,1204,1184,607 HF298=-32.077 kJ REF=Burcat G3B3 (HF298=-32. kJ REF=TRC 81} Max Lst Sq Error Cp @ 6000 K 0.40% CH2F T 8/09C 1.H 2.F 1. 0.G 200.000 6000.000 B 33.02498 1 4.11283513E+00 5.00104452E-03-1.74095833E-06 2.75007611E-10-1.62099637E-14 2 -5.46297728E+03 2.38852694E+00 3.78123930E+00-4.49840351E-04 1.88358140E-05 3 -2.40702692E-08 9.53477519E-12-5.08874096E+03 5.56895443E+00-3.85801124E+03 4 75-10-5 CH2F2 DIFLUOROMETHANE FC-32 SIGMA=2 IA=1.650 IB=7.720 IC=8.832 NU=529,1090,1116,1176,1262,1435,1508,2949,3012 REF=Zachariah, Westmoreland, Burgess, Tsang& Melius JPC 100,(1996),8737-8747 HF298=-108.2 Kcal REF=TRC/81 {HF298=-452.3 kJ REF=Gurvich 1991; HF298=-451.04+/-0.4 kJ REF=ATcT C 2011} HF298(liq)=-467.3+/-0.5 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.55%. CH2F2 FC-32 T 9/99C 1.H 2.F 2. 0.G 200.000 6000.000 B 52.02339 1 5.06948195E+00 7.23193135E-03-2.64021025E-06 4.30854708E-10-2.59873096E-14 2 -5.67270077E+04-2.34590394E+00 4.25023157E+00-6.84861262E-03 4.85583334E-05 3 -5.83442752E-08 2.24503933E-11-5.57351602E+04 5.76716418E+00-5.44480432E+04 4 15845-29-1 CH2N (H2C=N*) RADICAL SIGMA=2 T0(STATWT)=0(2) A0=1.140 B0=1.31 C0=9.48 NU=3103,2820,1725,1337,954,913 T0(STATWT)=35075(4) HF298=238.569+/-0.93 kJ REF=ATcT C 2011 {HF298=57.4 kcal REF=Ching-Len Yu & S.H. Bauer Private Communication HF298=57.88 kcal REF=G2 Catiore & Swihart J Prop Power 18,(2002), 1242} Max Lst Sq Error Cp @ 6000 K 0.49%. CH2N H2C=N* H T 11/1C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1 3.80315578E+00 5.47197362E-03-1.95314875E-06 3.13362403E-10-1.86249384E-14 2 2.71302747E+04 3.31759436E+00 3.97799555E+00-3.43275801E-03 2.59134260E-05 3 -3.04692171E-08 1.16272717E-11 2.74854081E+04 4.43067396E+00 2.86930920E+04 4 53518-13-1 H2CN+ triplet Aminylium methylene triplet SIGMA=1 STATWT=3 IA=0.3075 IB=2.5020 IC=2.8096 Nu=3150,3026,1440,1256,944.3(2) REF=Burcat G3B3 HF298=1459.8+/-2.5 kJ REF=Ruscic ATcT D 2013 {HF298=1455.5+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.44% H2CN+ triplet T07/15C 1.H 2.N 1.E -1.G 298.150 6000.000 B 28.03277 1 4.06364981E+00 5.15601050E-03-1.82211773E-06 2.90827809E-10-1.72690044E-14 2 1.73940599E+05 3.16956563E+00 2.66786458E+00 5.70494522E-03 4.86348494E-06 3 -9.64156801E-09 4.07637465E-12 1.74497753E+05 1.12069601E+01 1.75572583E+05 4 28892-56-0 CH2N- Methyleneamidogen anion H2C=N- SIGMA=2 STATWT=1 IA=0.2881 IB=2.2366 IC=2.5247 Nu=2399,2064,1775,1553,1182.5,1001 REF=Burcat B3G3 HF298=183.1 +/-1.2 kJ REF=Ruscic ATcT D 2013 {HF298=182.75+/-8. kJ REF=Burcat B3G3} Max Lst Sq Error Cp @ 1300 K 0.75%. CH2N*- (H2C=N*)- T 2/14H 2.C 1.N 1.E 1.G 298.150 6000.000 B 28.03387 1 3.71108538E+00 5.99271349E-03-2.24660705E-06 3.72878635E-10-2.27480418E-14 2 2.03461750E+04 2.72362993E+00 4.36427471E+00-6.73712539E-03 3.06559654E-05 3 -3.06127235E-08 1.01369312E-11 2.08048456E+04 2.27872477E+00 2.20217427E+04 4 15691-95-9 CH2N (H*C=NH) RADICAL trans SIGMA=1 T0(STATWT)=0(2) A0=1.150 B0=1.26 C0=12.75 NU=3304,2873,1584,1194,977,913 T0(STATWT)=30000(2) HF298=272.59 +/-1.31 kJ {HF298=71.4 kcal REF=Ching-Len Yu & S.H. Bauer Private Communication} Max Lst Sq Error Cp @ 400 K 0.50% CH2N H*C=NH TransT11/11C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1 4.04014700E+00 5.16591694E-03-1.82276828E-06 2.90299053E-10-1.71614589E-14 2 3.11540211E+04 2.58894095E+00 3.97114555E+00-3.88875724E-03 2.92918950E-05 3 -3.57482411E-08 1.40303911E-11 3.15789298E+04 5.06388721E+00 3.27848544E+04 4 54980-11-9 CH2N (H*C=NH) RADICAL cis SIGMA=1 T0(STATWT)=0(2) A0=1.150 B0=1.27 C0=12.08 NU=3295,2845,1567,1099,924,873 T0(STATWT)=30000(2) HF298=291.11 +/-1.31 kJ REF=ATcT C 2011 {HF298=76.4 kcal REF=Ching-Len Yu & S.H. Bauer Private Communication} Max Lst Sq Error Cp @ 400 K 0.52%. CH2N H*C=NH ci T11/11C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1 4.21964637E+00 5.00385318E-03-1.76392242E-06 2.80726369E-10-1.65852271E-14 2 3.33371750E+04 1.67137973E+00 3.68324272E+00-1.38553491E-03 2.40042193E-05 3 -3.11573911E-08 1.25791822E-11 3.38192680E+04 6.21247271E+00 3.50122858E+04 4 196216-36-1 CH2N+ HC=NH+ Iminomethyl cation SIGMA=1 STATWT=1 B=1.23607 Nu=3485,3188, 2156,802(2),646(2) REF=CCCBDB.NIST.GOV HF298=955.58+/-1.6 kJ REF=Ruscic ATcT D 2013 thermal electron Max Lst Sq Error Cp @ 6000 K 0.33%. HCNH+ Iminomethyl T 3/16C 1.H 2.N 1.E -1.G 298.150 6000.000 B 28.03277 1 4.53089488E+00 4.91054096E-03-1.67036268E-06 2.59504142E-10-1.51111154E-14 2 1.13261774E+05-2.67902555E+00 4.29455621E-01 2.45663002E-02-3.82451799E-05 3 3.09035444E-08-9.63865419E-12 1.13990638E+05 1.64755682E+01 1.14929202E+05 4 90623-30-6 CH2N- H*C=NH- trans radical anion SIGMA=1 STATWT=1 IA=0.3267 IB=2.2284 IC=2.5548 Nu=2960.5,2270,1471,1448,1211,1204 REF=Burcat G3B3 HF298=229.05 +/-1.88 kJ REF=ATcT C 2011 {HF298=233.59+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.66%. CH2N- H*C=NH tranT11/11C 1.H 2.N 1.E 1.G 298.150 6000.000 B 28.03387 1 3.60642740E+00 5.90279117E-03-2.17071074E-06 3.55850388E-10-2.15277656E-14 2 2.59413497E+04 4.15033067E+00 4.27444497E+00-6.74634766E-03 3.15082041E-05 3 -3.25062254E-08 1.11427545E-11 2.63542591E+04 3.50846491E+00 2.75482259E+04 4 N/A CH2N- H*C=NH- cis radical anion SIGMA=1 STATWT=1 IA=0.33298 IB=2.243 IC=2.576 Nu=2795.5,2097,1492,1424,1177,1120 REF=Burcat G3B3 HF298=244.32 +/-1.88 kJ REF=ATcT C 2011 {HF298=249.58+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.68%. CH2N- H*C=NH cis T11/11C 1.H 2.N 1.E 1.G 298.150 6000.000 B 28.03387 1 3.83331184E+00 5.77826173E-03-2.14455015E-06 3.53675088E-10-2.14841073E-14 2 2.76825651E+04 2.84729846E+00 4.15517614E+00-5.99363803E-03 3.07499427E-05 3 -3.22131317E-08 1.11008653E-11 2.81990516E+04 4.02360690E+00 2.93847743E+04 4 35430-17-2 CNH2 triradical SIGMA=2. STATWT=2. IA=0.2456 IB=2.2408 IC=2.4865 Nu=3331.5,3304,1652,1438,1029,718 HF298=368.7+/-1.45 kJ REF=ATcT C 2011 {HF298=366.7+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.40%. CNH2 triradical T 2/12C 1.H 2.N 1. 0.G 200.000 6000.000 B 28.03332 1 3.84864434E+00 5.16805314E-03-1.78559506E-06 2.80594283E-10-1.64782160E-14 2 4.28421670E+04 3.24370896E+00 3.77101912E+00-8.48552839E-04 1.88163431E-05 3 -2.33773838E-08 9.13379300E-12 4.31452228E+04 5.09398679E+00 4.43561918E+04 4 86784-42-1 CNH2+ triradical cation SIGMA=2 STATWT=1 IA=0.2625 IB=2.0720 IC=2.3345 Nu=3324.5,3287,1767,1409,743,656.5 REF=Burcat G3B3 HF298=1171.8+/-246 kJ REF=ATcT C 2011 thermal electron conv {HF298=1171.2+/-8. kJ REF=Burcat G3B3 thermal electron conv} Max Lst Sq Error Cp @ 6000 K 0.37%. CNH2+ triradical T 2/12C 1.H 2.N 1.E -1.G 298.150 6000.000 B 28.03277 1 4.03158493E+00 4.96997762E-03-1.70583072E-06 2.66761661E-10-1.56095261E-14 2 1.39429573E+05 1.75591587E+00 2.76505479E+00 8.85593341E-03-6.51034830E-06 3 3.08974201E-09-6.53497951E-13 1.39776463E+05 8.23957779E+00 1.40942762E+05 4 3858-51-7 CH2NO H2N-C(*)=O RADICAL STATWT=2 SIGMA=2 IA=0.6788 IB=7.7562 IC=8.4350 NU=3695,3484,1871,1626,1233,1090,641,521,211. HF298=-3.225+/-2. kcal REF=Burcat G3B3 {HF298=-5.57 +/-2.37 kcal REF= C. Melius Database BAC/MP4 C37; HF298=-15.1+/-4. kJ REF=Luo Comprehensive Handbook Chem. Bond Energ. CRC press 2007; HF298=-15.7 kJ REF=Morochkin & Dorofeeva Comp.& Theo Chem. 991,(2012),182} Max Lst Sq Error Cp @ 6000 K 0.36%. H2NC=O H2N-C*=O T09/09C 1.H 2.N 1.O 1.G 200.000 6000.000 B 44.03272 1 5.69169331E+00 6.08717989E-03-2.09433522E-06 3.28448737E-10-1.92703890E-14 2 -3.81028606E+03-3.22710215E+00 3.53640094E+00 9.73407134E-03-3.87292847E-07 3 -5.90128176E-09 3.01181866E-12-3.09623872E+03 8.47952204E+00-1.62287375E+03 4 2683-96-7 CH2NO CH2=N-O* RADICAL STATWT=2 SIGMA=1 IA=0.6664 IB=7.1705 IC=7.8369 NU=3286,3147,1748,1512,1260,1140,811,702,452 HF298=36.944 +/-2. kcal REF=Burcat G3B3 calc {HF298=41.45+/-5 kcal REF=C. MELIUS DATABASE BAC/MP4 C42} Max Lst Sq Error Cp @ 6000 K 0.46 %. CH2NO H2C=NO* T06/08C 1.H 2.N 1.O 1.G 200.000 6000.000 B 44.03272 1 5.41478025E+00 6.68230119E-03-2.38625695E-06 3.83764001E-10-2.29149657E-14 2 1.63459530E+04-3.03719498E+00 3.00389272E+00 6.88209471E-03 1.26563213E-05 3 -2.17579528E-08 9.28731765E-12 1.73161337E+04 1.09485576E+01 1.85908365E+04 4 2683-96-7? CH2NO H2C*N=O RADICAL The G3B3 calculations show that this conformation is in resonance with the former conformation H2C*N=O <=> H2C=M-O* therefore the former polynomial should be used here. The present polynomial comes from the data of C. Melius BAC/MP4 calculations of 1987. STATWT=2 SIGMA=2 IA=2.596 IB=3.041 IC=5.0754 NU=3040,2952,1505,1304,1188,1111,983,897,846 HF298=53.52+/-2 kcal REF=C. MELIUS DATABASE BAC/MP4 D93X Max Lst Sq Error Cp @ 200 K 0.82%. H2CNO H2C*N=O T 9/96H 2C 1N 1O 1G 200.000 6000.000 C 44.03302 1 0.54028152E+01 0.69057001E-02-0.25162977E-05 0.41014066E-09-0.24718300E-13 2 0.24528690E+05-0.44574262E+01 0.38781858E+01-0.66530886E-02 0.53947610E-04 3 -0.68176813E-07 0.27181746E-10 0.25716857E+05 0.74618774E+01 0.26932156E+05 4 16787-85-2 *CH2NO2 Nitro Methylene Radical SYMNO = 1 STATWT = 2 IA = 6.7758 IB = 6.8729 IC = 13.6487 Ir=0.3267 V(2)= 0.08 kcal/mole ROSYM = 2 NU = 473,566,675,696,1015,1085,1340,1434,1522,3212,3366 HF298=30.688 kcal2 REF=Burcat G3B3 calc. {HF298= 36.44 kcal REF=McKee, J. Am. Chem. Soc. 107, (1985),1900} Max Lst Sq Error Cp @ 6000 K 0.41% *CH2NO2 RADICAL T08/07C 1.H 2.N 1.O 2.G 200.000 6000.000 B 60.03212 1 7.57504807E+00 7.01471036E-03-2.51481162E-06 4.05670550E-10-2.42796598E-14 2 1.23880080E+04-1.15985589E+01 2.42742248E+00 1.60496442E-02 2.84727836E-06 3 -1.82218429E-08 9.35383557E-12 1.40120587E+04 1.61086425E+01 1.54427130E+04 4 38082-43-8 ?? *CH2ONO2 METHYL-NITRATE-RADICAL STATWT = 2 SYMNO = 1 IA = 6.5230882 IB = 16.246015 IC = 22.69382 Ir(NO2) = 5.96 ROSYM = 2 V(2) = 9.1 kcal Ir(CH2) = 0.345711 ROSYM = 2 V(2) = 2.3 kcal NU= 3142,3009,1727,1412, 1306,1165,1120,921,766,718,683,608,364. HF298 = 23.65 kcal REF = Melius Database 1988 P73BJ Max Lst Sq Error Cp @ 1300 K 0.56% *CH2ONO2 RADICAL T05/98C 1.H 2.O 3.N 1.G 200.000 6000.000 B 76.03182 1 1.03913885E+01 7.66103917E-03-3.02728077E-06 5.16124915E-10-3.19767406E-14 2 7.78486241E+03-2.54151556E+01 2.98654023E+00 2.47990510E-02-1.17175684E-05 3 -5.36820166E-09 4.80947389E-12 1.00202588E+04 1.36939353E+01 1.19010741E+04 4 420-04-2 CH2N2 CYANAMIDE H2N-CN SIGMA=2 STATWT=1 IA=0.2746 IB=8.3336 IC=8.5352 NU =406,484,603,1098,1209,1662,2367,3541,3635 HF298=32.159+/-2. kcal REF=Burcat G3B3 {HF298= 32.478+/-4.8 kcal REF=C. MELIUS, BAC/MP4 Database N62Z} Max Lst Sq Error Cp @ 6000 K 0.36% CH2N2 H2N-CN Cya T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1 5.34124145E+00 6.32802737E-03-2.16284916E-06 3.37451271E-10-1.97200875E-14 2 1.41454993E+04-3.51782382E+00 2.52225919E+00 1.63678174E-02-1.69372544E-05 3 1.08500416E-08-2.97871291E-12 1.48330393E+04 1.05379798E+01 1.61829448E+04 4 151-51-9 CH2N2 CARBODIIMIDE HN=C=NH SIGMA=2 STATWT=1 IA=0.2286 IB=8.1420 IC=8.1433 NU=3572(2),2242,1290,941,938,748,522.6(2) HF298=35.009+/-2. kcal REF=Burcat G3B3 {HF298=35.613+/-3.56 Kcal REF=C.MELIUS BAC/MP4 Database N62Y} Max Lst Sq Error Cp @ 6000 K 0.33% CH2N2 Carbodiimi T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1 5.94595507E+00 5.80760348E-03-1.98052324E-06 3.08559845E-10-1.80145882E-14 2 1.53455062E+04-7.36412676E+00 1.75129693E+00 1.85798568E-02-1.40651038E-05 3 2.15778951E-09 1.63974112E-12 1.63883727E+04 1.38507333E+01 1.76171123E+04 4 334-88-3 CH2N2 DIAZOMETHANE H2C=N=N STATWT=1 SIGMA=2 IA=0.3039 IB=7.4367 IC=7.7406 NU= 426.2(2),583.5,1128,1230,1462,2224,3216,3333 HF298=64.155+/-2 kcal REF=Burcat G3B3 {HF298=68.447+/-5.85 kcal REF= C. MELIUS BAC/MP4 Database N62X MAX LST SQ ERROR CP @ 6000 K 0.42% CH2N2 H2C=N=N T09/09C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1 5.48509574E+00 6.47548090E-03-2.27700420E-06 3.62251938E-10-2.14627058E-14 2 3.01582071E+04-4.44806421E+00 2.70017481E+00 1.53945741E-02-1.42688481E-05 3 8.44885976E-09-2.25039897E-12 3.09049980E+04 9.72801485E+00 3.22838652E+04 4 157-22-2 CH2N2 CYCLO DIAZIRINE H2(CN=N) STATWT=1 SIGMA=2 IA=2.0465 IB=3.5255 IC=4.9876 NU=849,996,1014,1066,1160,1521,1743,3155,3268 HF298=75.374 kcal REF=Burcat G3B3 calc {HF298=75.1 kcal REF=G3X calc; HF298=76.516+/-4.54 KCAL REF=MELIUS BAC/MP4 Database N62; HF298=74.10 kcal REF=G2 calc Catoire & Swihart J. Prop & Power 18,(2002),1242} MAX LST SQ ERROR CP @ 200 K 0.73% CH2N2 cyc(-CH2-N T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1 4.94940376E+00 7.16065133E-03-2.57368274E-06 4.15744420E-10-2.49024289E-14 2 3.57035482E+04-2.67320066E+00 4.01289485E+00-7.29541097E-03 5.24659402E-05 3 -6.47584660E-08 2.55022563E-11 3.67096681E+04 6.07517169E+00 3.79294530E+04 4 157-23-3 CH2N2 1H-Diazirine Cyclo H(-C=N-NH-) SIGMA=1 STATWT=1 IA=2.1104 IB=3.7455 IC=5.5668 Nu=3324,3234,1804,1372,1194,1045,978,805,554 HF298=95.139 kcal REF=Burcat G3B3 calc {HF298=94.36 kcal REF=G2 calc Catoire & Swihart J. Prop & Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K 0.51%. CH2N2 cy(-CH=N-NH)T01/07C 1.H 2.N 2. 0.G 200.000 6000.000 B 42.04006 1 5.40396178E+00 6.65046537E-03-2.36583723E-06 3.79549499E-10-2.26261233E-14 2 4.55934055E+04-3.95349763E+00 3.17248184E+00 2.53366513E-03 2.71935843E-05 3 -3.91007449E-08 1.62465269E-11 4.66463880E+04 9.89091905E+00 4.78755304E+04 4 90251-09-5 CH2N2O H2C=N-N=O SIGMA=2 STATWT=1 Ia=1.5340 Ib=15.3036 Ic=16.7906 Nu=3209,3084,1758,1682,1457,1207,1101,823,700,562,396,74.26 HF298=54.873 kcal REF=Burcat G3B3 calc. {HF298= REF=Pitz and Westbrook Proc. Comb. Inst 31(2),(2007),2343} Max Lst Sq Error Cp @ 1300 K 0.48% CH2N2O H2C=N-N=O T05/08C 1.H 2.N 2.O 1.G 200.000 6000.000 B 58.03946 1 7.26219058E+00 7.87392036E-03-2.85369387E-06 4.63521351E-10-2.78697611E-14 2 2.46514960E+04-1.15595875E+01 3.48959387E+00 1.25272213E-02 5.44139206E-06 3 -1.61063900E-08 7.36625142E-12 2.59960672E+04 9.37451693E+00 2.76130081E+04 4 647700-85-2 CH2N2O2 H2C=N-NO2 SIGMA=2 STATWT=1 IA=6.9821 IB=16.6633 IC=23.5617 Ir(NO2)=2.3634 ROSYM=2 V(3)=811. cm-1 Nu=3238,3132,1734,1705,1439,1358,1188, 1093,881,838,647,556,526,400 HF298=30.897 kcal REF=Burcat G3B3 calc. {HF298= REF=Pitz and Westbrook Proc. Comb. Inst 31(2),(2007),2343} Max Lst Sq Error Cp @ 1300 K 0.48&. CH2N2O2 H2C=N-N T05/08C 1.H 2.N 2.O 2.G 200.000 6000.000 B 74.03886 1 8.91359474E+00 8.71158949E-03-3.16850397E-06 5.13059320E-10-3.07670231E-14 2 1.19226842E+04-1.93936974E+01 2.31411616E+00 2.47487933E-02-1.36860129E-05 3 -1.21679010E-09 2.77886609E-12 1.38799329E+04 1.52896444E+01 1.55478853E+04 4 625-76-3 CH2(NO2)2 Di Nitro Methane STATWT = 1 SYMNO = 2 IA = 13.9394 IB = 45.9254 IC = 47.0576 (Ir(NO2) = 5.96 ROSYM = 2 V(2) = 0.08 kcal/mole)2 NU = 3241,3156,1707,1692,1467,1436,1393,1339,1226,1046,952,925,808,701,587,577, 448,395,191. HF298=-12.529 kcal REF = A.BURCAT G3B3 {HF298= -14.7 kcal REF=Knobel et.al., Bull Acad. Sci. USSR Div. Chem. Sci. (1971),425.} Max Lst Sq Error Cp @ 1300 K 0.59% CH2(NO2)2 T08/07C 1.H 2.N 2.O 4.G 200.000 6000.000 B 106.03766 1 1.16649514E+01 1.15955846E-02-4.46186052E-06 7.49036190E-10-4.59541689E-14 2 -1.13025402E+04-2.91989201E+01 3.04650231E+00 2.19715390E-02 1.65597242E-05 3 -4.04246119E-08 1.83486038E-11-8.26476282E+03 1.85743799E+01-6.30480161E+03 4 288-94-8 CH2N4 Cy 1H-Tetrazol SIGMA=1 STATWT=1 IA=7.9934 IB=8.1428 IC=16.1362 Nu=563,690,737,848,969,1011,1046,1069,1151,1273,1300,1466,1518,3311,3654 REF=Burcat B3LYP/6-31G(d) HF298=320.+/-3. kJ REF=Balepin Lebedev et al Svoistva Veshchestv Str. Mol. 1977 93-98. HF298(sol)=236.+/-0.4 kJ REF=IBID. Max Lst Sq Error Cp @ 200 K ***1.1%*** @ 6000 K 0.49%. CH2N4 Cy Tetrazol T 8/14C 1.H 2.N 4. 0.G 200.000 6000.000 B 70.05354 1 8.56210782E+00 9.42178074E-03-3.42555784E-06 5.58130321E-10-3.36470348E-14 2 3.45953730E+04-2.12703785E+01 2.42186364E+00 2.70900708E-03 6.32709324E-05 3 -9.18465741E-08 3.85275850E-11 3.72487703E+04 1.56707143E+01 3.84869343E+04 4 50-00-0 CH2O FORMALDEHYDE SIGMA=2 A0=9.40546 B0=1.295407 C0=1.134216 NU=2782.4,1746.1, 1500.1,1167.2,2843.2,1249.1 HF298=-109.164+/-0.1 kJ REF=ATcT C 2011. {HF298=-108.58 kJ REF=Gurvich 89; HF298=-112.5+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.61%. HCHO Formaldehyde T 5/11H 2.C 1.O 1. 0.G 200.000 6000.000 B 30.02598 1 3.16952665E+00 6.19320560E-03-2.25056366E-06 3.65975660E-10-2.20149458E-14 2 -1.45486831E+04 6.04207898E+00 4.79372312E+00-9.90833322E-03 3.73219990E-05 3 -3.79285237E-08 1.31772641E-11-1.43791953E+04 6.02798058E-01-1.31293365E+04 4 54288-05-0 CH2O+ Formaldehyde Cation SIGMA=2 STATWT=2 IA=0.3154 IB=2.1201 IC=2.4355 REF=Burcat G3B3 Nu=2718,2580,1675,1210,1037,824 REF=Jacox Webbook 2011 HF298=948.386+/-0.27 kJ REF=ATcT A 2005 {HF298=947.912+/-0.125 kJ REF=ATcT C 2011; HF298=945.338+/-8 kJ REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.58%. CH2O+ T 1/11H 2.C 1.O 1.E -1.G 298.150 6000.000 B 30.02543 1 4.02961705E+00 5.47599601E-03-2.00459424E-06 3.27569731E-10-1.97713409E-14 2 1.12390906E+05 2.08261431E+00 2.99007806E+00 4.05956771E-03 7.18536476E-06 3 -1.01673710E-08 3.74117765E-12 1.12946885E+05 8.64302033E+00 1.14063968E+05 4 26434-62-8 CH2O- Formaldehyde anion SIGMA=1 STATWT=2 IA=0.3177 IB=2.5006 IC=2.749 Nu=2561,2530,1535,1373,1204,863 REF=Burcat G3B3 HF298=-33.9+/-2.2 kJ REF=Ruscic ATcT D 2013 {Hf298=-34.2+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.65%. H2CO- anion H T 5/15C 1.H 2.O 1.E 1.G 298.150 6000.000 B 30.02653 1 3.88196116E+00 5.69350154E-03-2.10346164E-06 3.45817595E-10-2.09604067E-14 2 -5.74815703E+03 3.59546213E+00 3.62322728E+00-1.10447928E-03 1.87866418E-05 3 -2.06583672E-08 7.14983565E-12-5.23691357E+03 6.94435744E+00-4.07720960E+03 4 19710-56-6 CHOH trans Hydroxymethylene trans SIGMA=1 STATWT=1 IA=0.2970 IB=2.3197 IC=2.6167 Nu=3634,2827,1536,1330,1224,1099 REF=Burcat G3B3 HF298=108.16+/-.43 kJ REF=Ruscic ATcT D 2013 {HF298=106.47+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.45%. CHOH trans Hydr T12/14C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1 3.63500546E+00 5.45479239E-03-1.91285077E-06 3.03882849E-10-1.79904440E-14 2 5.28968001E+04 4.34543184E+00 4.72862471E+00-1.02082828E-02 4.21639528E-05 3 -4.64774522E-08 1.72559970E-11 5.31829869E+04 1.69093263E+00 5.44279146E+04 4 19710-56-6 CH2O cis Hydroxymethylene CH**OH cis SIGMA=1 STATWT=1 IA=0.3036 IB=2.3235 IC=2.6260 Nu=3410,2727,1492,1346,1284.5,1019 HF298=30.0139+/-2 kcal REF=Burcat G3B3 {HF298(trans)=108.19+/-0.42 kJ HF298(cis)=126.66+/-0.42 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.49%. CH2O CH**-OH cis T 9/09C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1 3.65237205E+00 5.55807060E-03-1.97617181E-06 3.16823378E-10-1.88747598E-14 2 1.35536156E+04 4.22140840E+00 4.65733258E+00-9.53742306E-03 4.04679152E-05 3 -4.45317569E-08 1.64761516E-11 1.38615127E+04 1.97860732E+00 1.51034947E+04 4 135395-06-1 CH2O+ CH**-OH+ Biradical cation SIGMA=1 STATWT=2 IA=0.2055 IB=2.2297 IC=2.4353 Nu=3411,3080,1721,1240,981,936 REF=Burcat G3B3 HF298=974.79+/-1.48 kJ REF=ATcT C 2011 {HF298=973.99+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.42%. CH2O+ CH**-OH B T 9/11C 1.H 2.O 1.E -1.G 298.150 6000.000 B 30.02543 1 3.82909783E+00 5.24488587E-03-1.82687120E-06 2.88720175E-10-1.70250105E-14 2 1.15708733E+05 3.91707661E+00 2.84892974E+00 4.72869229E-03 5.63743092E-06 3 -9.60903125E-09 3.91278596E-12 1.16147373E+05 9.78867815E+00 1.17239621E+05 4 207914-87-2 CH2O- CH**-OH- Biradical anion SIGMA=1 STATWT=2 IA=0.3299 IB=2.982 IC=3.31186 Nu=3745,2509,1385,1016,784,515 REF=Burcat G3B3 HF298=139.19+/-1.71 kJ REF=ATcT C 2011 {HF298=138.60+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.33%. CH2O- CH**-OH B T 9/11C 1.H 2.O 1.E 1.G 298.150 6000.000 B 30.02653 1 4.93453397E+00 4.24074712E-03-1.46427986E-06 2.30211317E-10-1.35306377E-14 2 1.49148011E+04-1.24307584E+00 2.27117669E+00 1.30583063E-02-1.29358905E-05 3 7.14577733E-09-1.61168792E-12 1.55839889E+04 1.21673412E+01 1.67406137E+04 4 19710-56-6 CH2O Hydroxymethylene triplet SIGMA=1 STATWT=3 IA=0.3299 IB=2.456 IC=2.6947 Nu=3042,2950,1328,1301,886,814 REF=Burcat B3LYP/6-31G(d) HF298=216.0+/-1.4 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.43%. CH2O HCOH triplet T05/15C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1 4.30968453E+00 4.98186836E-03-1.76971830E-06 2.83441308E-10-1.68707952E-14 2 2.42680291E+04 1.95433887E+00 3.64664128E+00-9.22602731E-04 2.31205265E-05 3 -3.03411011E-08 1.22849412E-11 2.47823328E+04 7.12655590E+00 2.59786806E+04 4 16890-80-5 CH2OS Methanetheoic acid O=CH-SH SIGMA=1 STATWT=1 IA=1.3324 IB=13.9850 IC=15.3174 Nu=2974,2690,1819.5,1401,970,931,711,412,381 HF298=-29.526+/-2 kcal REF=Burcat G3B3 {HF298=-29.91 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 1300 K 0.47%. CH2OS O=CH-SH T 4/14C 1.H 2.O 1.S 1.G 200.000 6000.000 B 62.09198 1 6.19556116E+00 6.17947554E-03-2.24894942E-06 3.66166380E-10-2.20481964E-14 2 -1.72855296E+04-5.18904081E+00 2.48094223E+00 1.66100211E-02-1.31230093E-05 3 5.09941729E-09-5.97165913E-13-1.62297860E+04 1.40431511E+01-1.48579753E+04 4 157799-74-1 CH2SO Methanethioic acid S=CH-OH SIGMA=1 STATWT=1 IA=1.1661 IB=13.7538 IC=14.9199 Nu=3683,3089,1494,1292,1257,960,920,527,475 HF298=22.939+/-2. kcal REF=Burcat G3B3 {HF298=-27.46 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.38%. CH2SO S=CH_OH T 4/14C 1.H 2.O 1.S 1.G 200.000 6000.000 B 62.09198 1 6.07321338E+00 5.93684008E-03-2.08403917E-06 3.31476912E-10-1.96460767E-14 2 -1.39744390E+04-5.77141626E+00 2.85424738E+00 8.47252216E-03 1.21687788E-05 3 -2.41600368E-08 1.09023335E-11-1.28357708E+04 1.22356650E+01-1.15432871E+04 4 64-18-6 CH2O2(L) Formic Acid liq from Barin's tables 1987 HF298=-425.29+/-0.24 kJ REF=Ruscic ATcT D 2013 {HF298=-424.76 kJ REF=Barin 1987} Max Lst Sq Error Cp @ 300 K 0.% CH2O2 Liquid B 5/16C 1.H 2.O 2. 0.L 298.150 400.000 C 46.02538 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.19150169E+01 6.58031616E-05-9.42374247E-08 3 0.00000000E+00 0.00000000E+00-5.47048929E+04-5.23932398E+01-5.11503384E+04 4 64-18-6 CH2O2 METHANOIC (FORMIC) ACID HCOOH MONOMER STATWT=1 SIGMA=1 IA=1.0953 IB=6.9125 IC=8.0078 BROT=24.96 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192. NU=3570,2943,1770,1387,1229,1105,625,1033 NEL=100 HF298=-378.5+/-0.25 kJ for equil. mix. REF=ATcT C {HF298=-378.6 kJ REF=CHAO & ZWOLINSKI JPCRD 7.(1978), 363 HF298=-363.9 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @6000 K 0.47% The polynomials were adjusted by B Ruscic. HCOOH FORMIC ACID A 5/14H 2C 1O 2 0G 200.000 6000.000 B 46.02568 1 0.46138316E+01 0.64496364E-02-0.22908251E-05 0.36716047E-09-0.21873675E-13 2 -4.53303180E+04 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3 -0.43849959E-07 0.17107769E-10-4.67785744E+04 0.73495397E+01-4.55218865E+04 4 N/A CH2O2 Formic Acid syn HCOOH SIGMA=1 STATWT=1 IA=1.0832 IB=7.0058 IC=8.0890 Nu=3667,3087,1856,1423,1326,1147,1054,710,626.5 REF=Burcat G3B3 HF298=-378.51 +/-0.25 kJ REF=Ruscic ATcT D 2014 {HF298=-380.73+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.46%. CH2O2 HCOOH syn T 5/14H 2.C 1.O 2. 0.G 200.000 6000.000 B 46.02538 1 5.11012936E+00 6.85469754E-03-2.42767806E-06 3.88425587E-10-2.31155709E-14 2 -4.77175493E+04-2.06566317E+00 3.36002386E+00 1.05574898E-03 2.85277529E-05 3 -3.85979110E-08 1.55568441E-11-4.67558543E+04 9.44532606E+00-4.55240297E+04 4 N/A CH2O2 HCOOH anti Formic Acid anti Sigma=1 STATWT=1 IA=0.9663 IB=7.2312 IC=8.1975 Nu=3725,2978,1902,1450,1299,1133,1041,658,533 REF=Burcat G3B3 HF298=-362.1+/-0.41 kJ REF=Ruscic ATcT D 2014 {HF298=-363.54+/-8. kJ REF=Burcat G3B3}Max Lst Sq Error Cp @ 6000 K 0.46%. CH2O2 HCOOH anti T 5/14H 2.C 1.O 2. 0.G 200.000 6000.000 B 46.02538 1 5.20003911E+00 6.77333001E-03-2.39829370E-06 3.83677502E-10-2.28314814E-14 2 -4.57450847E+04-2.41367968E+00 3.23476486E+00 3.73156440E-03 2.03972876E-05 3 -2.94438891E-08 1.20161938E-11-4.48083681E+04 9.73869474E+00-4.35503716E+04 4 19066-82-1 CH2O2- Formic acid anion HCOOH- syn SIGMA=1 STATWT=2 IA=1.2515 IB=8.0826 IC=9.1353 Nu=3678,2347,1549,1276,1108,1057,741,474,237 REF=Burcat G3B3 HF298=-267.1+/-2.3 kJ REF=Ruscic ATcT D 2014 {HF298=-244.72+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.43%. CH2O2- HCOOH- T 5/14H 2.C 1.O 2.E 1.G 298.150 6000.000 B 46.02593 1 6.48814276E+00 5.76151432E-03-2.06660164E-06 3.33606723E-10-1.99801088E-14 2 -3.46745950E+04-7.62983258E+00 2.80868749E+00 1.34616612E-02-4.39784086E-06 3 -3.97486891E-09 2.59904315E-12-3.35148191E+04 1.20338194E+01-3.21245630E+04 4 56077-92-0 CH2OO DioxyMethane CH2-O-O SIGMA=1 STATWT=1 IA=1.0386 IB=6.7936 IC=7.8322 Nu=3314,3164,1547,1410,1252,969,887,676,532 REF=Burcat B3LYP/6-31G(d) HF298=106.3+/-1.2 kJ REF=Ruscic ATcT D 2013 {HF298=102.8 kJ REF=Karton, Kettner Wild Chem Phys Lett 585,(2013),15 QCSTD(T)} Max Lst Sq Error Cp @ 6000 K 0.44%. CH2OO Dioxy Me T10/14H 2.C 1.O 2. 0.G 200.000 6000.000 B 46.02538 1 5.76476156E+00 6.34953400E-03-2.26230604E-06 3.63323862E-10-2.16749470E-14 2 1.04100730E+04-5.54887444E+00 2.78216789E+00 6.98002983E-03 1.65211052E-05 3 -2.85809025E-08 1.24912380E-11 1.15497556E+04 1.15517985E+01 1.27848785E+04 4 N/A CH2OO+ Dioxymethane cation SIGMA=1 STATWT=2 IA=1.0108 IB=6.9510 IC=7.9619 Nu=3286,3134,1565,1448,1213,1098,865,692,423 REF=Burcat G3B3 HF298=1075.2 +/-1.9 kJ REF=Ruscic ATcT D 2013 {HF298=1072.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.46%. CH2OO+ Dioxymet T 5/15C 1.H 2.O 2.E -1.G 298.150 6000.000 B 46.02483 1 5.66732599E+00 6.46294905E-03-2.30895962E-06 3.71470605E-10-2.21874238E-14 2 1.26988812E+05-4.14445375E+00 2.02155428E+00 1.39871830E-02-3.97495499E-06 3 -4.92452029E-09 3.06133664E-12 1.28135091E+05 1.53428581E+01 1.29316099E+05 4 93207-29-5 CH2OO- anion DioxyMethane anion H2C-O-O SIGMA=1 STATWT=2 IA=1.9238 IB=6.1667 IC=7.5481 Nu=2558,2438,1578,1362,1204,1201,1124,970,554 REF=Burcat G3B3 HF298=45.03+/-2.4 kJ REF=ATcT C 2011 {HF298=48.1 kJ REF=Karton Ketner Wild Chem Phys Letters 585,(2013),15} Max Lst Sq Error Cp @ 1300 K 0.70%. CH2O2- CH2-OO st T09/11C 1.H 2.O 2.E 1.G 298.150 6000.000 B 46.02593 1 5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784235E-14 2 2.98725709E+03-3.01670531E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 3 -2.64885198E-08 1.00444135E-11 4.27953538E+03 1.33288373E+01 5.41583328E+03 4 157-26-6 CH2O2 Dioxirane cyclo CH2(OO) SIGMA=2 STATWT=1 IA=2.9217 IB=3.2996 IC=5.6462 Nu=3171,3080,1579,1327,1254,1194,1017,913,818 REF=Burcat G3B3 HF298=1.61+/-1.14 kJ REF=ATcT C 2011 {HF298=1.3+/-1.14 kJ REF=Ruscic ATcT D 2013} Max Lst Sq Error Cp @ 200 K 0.75% CH2O2 cycCH2(OO) T09/11C 1.H 2.O 2. 0.G 200.000 6000.000 B 46.02538 1 5.15080120E+00 7.05003050E-03-2.54982270E-06 4.13598805E-10-2.48447496E-14 2 -2.11698809E+03-3.49763650E+00 4.05559306E+00-7.77777371E-03 5.48168410E-05 3 -6.77567847E-08 2.67018874E-11-1.03284963E+03 6.25404383E+00 1.93637388E+02 4 232262-10-1 CH2O2+ Dioxirane Cation CH2(OO)+ cyclo SIGMA=2 STATWT=2 IA=2.6844 IB=3.4005 IC=5.4634 Nu=3318,3160,1510,1296,1193,1173,1022,987,674 REF=Burcat G3B3 HF298=1049.93+/-2.13 kJ REF=ATcT C 2011 {HF298=1047.14+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.52% CH2O2+ CH2(OO) T10/11C 1.H 2.O 2.E -1.G 298.150 6000.000 B 46.02483 1 5.31078967E+00 6.81457324E-03-2.44414471E-06 3.94316061E-10-2.35995201E-14 2 1.23961580E+05-3.56343183E+00 1.72344219E+00 1.04777233E-02 8.10877642E-06 3 -1.82554957E-08 7.99748847E-12 1.25257948E+05 1.64888079E+01 1.26276834E+05 4 N/A CH2O2- Dioxirane Anion CH2(OO)- cyclo SIGMA=2 STATWT=2 IA=1.9238 IB=6.1667 IC=7.5481 Nu=2558,2438,1578,1362,1204,1201,1124,970,554 REF=Burcat G3B3 HF298=-184.12+/-3.8 kJ REF=ATcT C 2011 {HF298=-183.87+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.70%. CH2O2- CH2(OO) T10/11C 1.H 2.O 2.E 1.G 298.150 6000.000 BQr46.02593 1 5.35131431E+00 7.27439528E-03-2.72493198E-06 4.52117687E-10-2.75784236E-14 2 -2.45729960E+04-3.70985247E+00 2.68908543E+00 4.75691588E-03 1.93234218E-05 3 -2.64885197E-08 1.00444135E-11-2.32807177E+04 1.26356901E+01-2.21444198E+04 4 865-36-1 CH2S SIGMA=2 T0(STATWT)=0(1) A0=0.555 B0=0.59 C0=9.27 NU=3025,2971,1456, 1059,991,990 T0(STATWT)=14507.(3) REF=JACOX HF298=27.474 kcal REF=Burcat G3B3 {HF298=28.2+/-2. kcal REF=Ruscic & Berkowitz JPC 98,(1993),2568; HF0=28.3 kcal REF=Ching-Len Yu & S.H. Bauer Private Communication} Max Lst Sq Error Cp @ 400 K 0.59%. CH2=S T11/08C 1.H 2.S 1. 0.G 200.000 6000.000 B 46.09258 1 4.19801901E+00 5.14114256E-03-1.90400104E-06 3.33562196E-10-2.14380834E-14 2 1.21202116E+04 1.89538934E+00 3.98890625E+00-4.48093468E-03 3.23152583E-05 3 -3.98564197E-08 1.57804745E-11 1.26210562E+04 5.29851918E+00 1.38253747E+04 4 4472-10-0 CH2S2 Methane(dithioic) acid S=CH-SH SIGMA=1 STATWT=1 IA=1.7061 IB=24.7279 IC=26.3340 Nu=3125,2653,1325,1103,940.5,819,722,371,303.5 HF298=27.203+/-2. kcal REF=Burcat G3B3 {HF298=25.68 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.39%. CH2S2 S=CH-SH T 4/14C 1.H 2.S 2. 0.G 200.000 6000.000 B 78.15858 1 7.06924472E+00 5.31984126E-03-1.92158636E-06 3.11368324E-10-1.86883961E-14 2 1.10084808E+04-9.34398193E+00 2.54228542E+00 1.71239466E-02-9.59294145E-06 3 -2.62106806E-09 3.30795704E-12 1.22582858E+04 1.41045347E+01 1.36890030E+04 4 2229-07-4 CH3 METHYL-RAD STATWT=1. SIGMA=6. IA=IB=.2923 IC=.5846 NU=3004,606.4,3161(2), 1396(2) HF298=146.7 +/-0.3 KJ HF0=150.0+/-0.3 kJ REF= Ruscic et al JPCRD 2003. {HF298=146.5+/-0.08 kJ REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.44%. METHYL RADICAL IU0702C 1.H 3. 0. 0.G 200.000 6000.000 B 15.03452 1 0.29781206E+01 0.57978520E-02-0.19755800E-05 0.30729790E-09-0.17917416E-13 2 0.16509513E+05 0.47224799E+01 0.36571797E+01 0.21265979E-02 0.54583883E-05 3 -0.66181003E-08 0.24657074E-11 0.16422716E+05 0.16735354E+01 0.17643935E+05 4 14531-53-4 CH3+ Methylcarbonium ion Polynomial made from table calculated by Ruscic's ACTIVE TABLES generator. HF298=1101.792 +/-0.097 kJ REF=B. Ruscic Active Tables ver 1.25 Argonne Nat. Labs. HF0=1099.37 kJ Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.50% CH3+ A12/04C 1.H 3.E -1. 0.G 200.000 6000.000 A 15.03397 1 2.41723886E+00 6.40287629E-03-2.21301978E-06 3.46738910E-10-2.02364572E-14 2 1.31474291E+05 6.78764161E+00 4.73043702E+00-8.66259820E-03 3.12269215E-05 3 -3.13568798E-08 1.09957173E-11 1.31269897E+05-3.03197684E+00 1.32514363E+05 4 15194-58-8 CH3- Methyl radical anion SIGMA=3 STATWT=1 IA=0.3638 IB=0.3641 IC=0.5040 Nu=2705,2703,2665,1521(2),1124 REF=Burcat G3B3 HF298=144.4+/-1.1 kJ REF=Ruscic ATcT D 2013 {HF298=138.18+/-1.11 kJ REF=ATcT C 2011; HF298=147.58 kJ REF=Burcat G3B3} Thermal Electron Conven. Max Lst Sq Error Cp @ 1300 K 0.64% CH3- ATcT D 2013 T 3/14C 1.H 3.E 1. 0.G 298.150 6000.000 B 15.03507 1 2.47040861E+00 6.73072853E-03-2.42167068E-06 3.91043063E-10-2.34034588E-14 2 1.62429048E+04 7.08858593E+00 4.35455260E+00-5.41267010E-03 2.17108901E-05 3 -1.94567085E-08 5.95104197E-12 1.61533220E+04-7.27195578E-01 1.73672291E+04 4 74-83-9 CH3Br METHYL-BROMIDE SIGMA=3 STATWT=1 IA=0.5376 IB=IC=8.8669 Nu=606,962(2), 1324,1470(2),3071,3178(2) HF298=-36.443+/-2 kJ HF0=-21.034 kJ REF=Martin & Burcat JPC 108 (2004),7752 {HF298=-9.0 KCAL REF=Stull Westrum Sinke} HF298=-36.38+/-0.2 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.48%. CH3Br T09/04C 1.BR 1.H 3. 0.G 200.000 6000.000 B 94.93852 1 4.14293955E+00 7.61096796E-03-2.67015354E-06 4.24035809E-10-2.50883825E-14 2 -6.20545949E+03 3.21432559E+00 3.61367184E+00-8.86540422E-04 2.94669395E-05 3 -3.76504049E-08 1.49390354E-11-5.61401651E+03 8.24978857E+00-4.38301716E+03 4 12538-70-4 CH3Br+ Methyl Bromide cation SIGMA=3 STATWT=1 IA=0.55805 IB=8.8515 IC=8.8706 Nu=3147,3131,2989,1428,1300,1210,857,480,443 REF=Burcat G3B3 HF298=987.41 +/-0.2 kJ REF=ATcT C 2011 {HF298=990.85+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.43% CH3Br+ cation T 7/11C 1.H 3.BR 1.E -1.G 298.150 6000.000 B 94.93797 1 4.91772791E+00 6.90661135E-03-2.41281453E-06 3.81969763E-10-2.25466016E-14 2 1.16803444E+05-2.95628650E-01 2.40231443E+00 1.44781492E-02-1.11524051E-05 3 4.83293173E-09-7.90042393E-13 1.17487044E+05 1.25867095E+01 1.18757449E+05 4 74-87-3 CH3CL METHYL CHLORIDE SIGMA=3 STATWT=1 IAIBIC=3039.28 Nu=2968,1356,731, 3039(2),1452(2),1017(2) HF298=-81.87+/-0.6 kJ HF0=-73.94 kJ REF=Gurvich 91 {HF298=-82.62+/-0.2 kJ REF=ATcT C/D; HF298=-80. kJ REF=Burcat G3B3 calc 2008; HF298=-81.966 kJ REF=TRC 12/81; HF298=-83.68 kJ REF=Kromkin Khimicheskaya Fizika 22,(2003),30} Max Lst Sq Error Cp @ 6000 K 0.54%. CH3CL tpis91C 1.H 3.CL 1. 0.G 200.000 6000.000 B 50.48722 1 3.97883949E+00 7.91729094E-03-2.81713927E-06 4.51715634E-10-2.69086155E-14 2 -1.16761879E+04 2.58272676E+00 3.96611858E+00-5.05692958E-03 4.02006413E-05 3 -4.82781901E-08 1.86721580E-11-1.10729538E+04 5.70446517E+00-9.84664159E+03 4 12538-71-5 CH3Cl+ Methyl Chloride cation SIGMA=3 STATWT=2 IA=0.5549 IB=6.1374 IC=6.17 REF=Burcat G3B3 Nu=3148(2),3009,1383(2),1328,945(2),632 REF=Shao et al JCP 136(6),(2012),064308 HF298=1012.6+/-0.2 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.49%. CH3Cl+ cation H T08/12C 1.H 3.CL 1.E -1.G 298.150 6000.000 B 50.48667 1 4.27873096E+00 7.53297591E-03-2.65197873E-06 4.22156438E-10-2.50194380E-14 2 1.19921818E+05 1.83395778E+00 2.02560219E+00 1.06177111E-02 1.15827473E-06 3 -8.06319355E-09 3.81847068E-12 1.20715134E+05 1.42757355E+01 1.21787093E+05 4 1455-13-6 CH3OD Methanol-d1. SIGMA=1 IA=0.788756 IB=3.58065 IC=3.811689 IR=0.0993 ROSYM=3 V(3)=130.46 cm-1. NU=2718,3000,2843,1473,1456,864,1230,1040,2960,1473, 1160 REF= Shimanouchi + Chem3D. HF0=-194.494 kJ REF=based on HF0(CH3OH)=-190.114 kJ. Max Lst sq Error Cp @ 6000 K 0.61%. CH3OD T06/02C 1.H 3.O 1.D 1.G 200.000 6000.000 B 33.04832 1 3.76904744E+00 1.04379143E-02-3.74701222E-06 6.04357037E-10-3.61480018E-14 2 -2.66333524E+04 3.94139691E+00 5.23836494E+00-1.25811165E-02 6.09285288E-05 3 -6.76337252E-08 2.50761065E-11-2.61145985E+04 9.40935211E-01-2.46954899E+04 4 593-53-3 CH3F METHYL FLUORIDE FC-41 SIGMA=3 IAIBIC=5.834315 NU=2965,1468(2),1459,1049,1182(2),3007(2) REF=Gurvich 91 HF298=-236.577+/-0.3 kJ REF=ATcT C {HF298=-237.66 kJ REF=TRC/81} Max Lst Sq. Error Cp @ 6000 K 0.60% CH3F FC-41 T05/11C 1.H 3.F 1. 0.G 200.000 6000.000 B 34.03292 1 3.31348457E+00 8.59183430E-03-3.07886159E-06 4.96069542E-10-2.96514660E-14 2 -3.01369622E+04 4.75257452E+00 5.03514272E+00-1.46119198E-02 6.06479225E-05 3 -6.60649862E-08 2.42867162E-11-2.97220142E+04 3.08070101E-01-2.84535108E+04 4 59122-96-2 CH3F+ Methyl Fluoride Cation SIGMA=3 STATWT=2 IA=0.5628 IB=2.9399 IC=3.1055 Nu=3228,2558,2232,1437,1282,1096,1036,974,658 REF=Burcat B3LYP/6-31G(d) HF298=979.4+/-0.64 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.62% CH3F+ cation T06/11C 1.H 3.F 1.E -1.G 298.150 6000.000 B 34.03237 1 4.68629381E+00 7.55132178E-03-2.74919881E-06 4.47772650E-10-2.69700166E-14 2 1.15684273E+05-2.07477257E+00 2.13923154E+00 8.93542830E-03 6.91275315E-06 3 -1.36306507E-08 5.55245711E-12 1.16722351E+05 1.26025787E+01 1.17794073E+05 4 676-99-3 CH3PF2=O MethylPhosphonylDiFluoride SIGMA=2 STATWT=1 IA=19.4543 IB=20.32235 IC=21.0387 Ir(CH3)=0.51926 ROSYM=3 V(3)=1700. cm-1 Nu=3172,3169,3082, 1490.5(2),1390.5,1354.5,983,954,881.5,874,729,444.5,397,382,262,256.6,[177 inter rotation] HF298=-235.4+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000. K 0.39%. *** WARNING ***This compound contains 5 elements but the formula line No 1 can accomodate only four. For enhanced CHEMKIN II or SENKIN use polynomial from THERM.DAT or use the 9 therm polynomial ***. CH3PF2=O T07/16 WARNING! G 200.000 6000.000 B 100.00449 1 1.16080642E+01 8.82574038E-03-3.18001822E-06 5.14672477E-10-3.08733688E-14 2 -1.22988811E+05-3.35644639E+01 2.24079908E+00 3.46369619E-02-2.47519762E-05 3 2.31769065E-09 3.29411001E-12-1.20452255E+05 1.46848166E+01-1.18457203E+05 4 N/A CH3PF2O+ MethylPhosphonylDiFluoride cation cannot be calculated and used because it contains 6 elements (five elements minus electron) The Thermal electron value of its Enthalpy of Formation HF298=128.3+/-2. kJ REF=Burcat G3B3 16056-34-1 CH3Hg MethylMercury SIGMA=3 STATWT=1 IA=0.519687 IB=10.8654273 IC=10.865433 Nu=404,830(2),1205,1425(2),3075,3231(2) HF298=45+/-2 kcal REF=Lee & Wright Chem. Phys. Lett 376 (2003), 418-423. Inertia Mom=MOPAC 2000. Max Lst Sq Error Cp @ 6000 K 0.43% CH3Hg T04/04C 1.H 3.HG 1. 0.G 200.000 6000.000 C 215.62452 1 4.65149496E+00 7.06884557E-03-2.45450648E-06 3.86970344E-10-2.27759227E-14 2 2.07368599E+04 2.31971273E+00 3.28241059E+00 5.11441711E-03 1.41087840E-05 3 -2.24934858E-08 9.61790250E-12 2.13540400E+04 1.06664448E+01 2.26447500E+04 4 74-88-4 CH3I METHYL-IODIDE SIGMA=3 IA=0.53569 IB=IC=11.09756 NU=2933,1252,533, 3060(2),1437(2)882(2) REF=Kudchadker & Kudchadker JPCRD 4,(1975),457 HF298=14.3+/-1.4 kJ REF=NIST WEBBOOK 2000. {HF298=14.95+/-0.17 kJ REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.49% CH3I g 8/99C 1.H 3.I 1. 0.G 200.000 6000.000 B 141.93899 1 4.44377329E+00 7.45523940E-03-2.63962017E-06 4.21796322E-10-2.50645631E-14 2 -1.90140790E+02 2.47913765E+00 3.27037586E+00 3.04938761E-03 2.00286679E-05 3 -2.82751858E-08 1.15828787E-11 4.82743383E+02 1.03200626E+01 1.71988488E+03 4 12538-72-6 CH3I+ Iodomethane cation SIGMA=3 STATWT=2 IA=0.53569 IB=IC=11.09756 Nu=3053(2),2935,1405(2),1254,860(2),478 REF=Jacox Webbook, Moments=CH3I HF298=941.1+/-0.17 kJ REF=Ruscic ATcT D 2013 {HF298=935.4+/-0.17 REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.49%. CH3I+ ATcT D T 3/14C 1.H 3.I 1.E -1.G 298.150 6000.000 C 141.93844 1 4.53693934E+00 7.37009687E-03-2.60841595E-06 4.16687907E-10-2.47556025E-14 2 1.11271080E+05 2.78617983E+00 2.14010775E+00 1.24102018E-02-4.42959276E-06 3 -2.00362076E-09 1.57345656E-12 1.12040353E+05 1.56206059E+01 1.13187668E+05 4 2053-29-4 CH3N METHANIMINE (CH2NH) SIGMA=2 A0=6.545 B0=1.156 C0=0.979 NU=3263,3024,2914, 1638,1452,1344,1058,1127,1061 REF=M.E. Jacox JPCRD 1988, 17, p.418 HF298=88.701+/-1 kJ REF=ATcT C 2011 {HF298=20.08 kcal REF=Bauer & Wilcox B3LYP/6-31G(d) calculations, private communication; Melius MP4/G2 1997 HF298=20.35+/-1.03 KCAL) Max Lst Sq Error Cp @ 6000 K 0.57%. CH2NH MethaneImi T12/04C 1.H 3.N 1. 0.G 200.000 6000.000 B 29.04126 1 3.44258358E+00 8.37600036E-03-2.97819078E-06 4.77352867E-10-2.84295062E-14 2 8.97134621E+03 3.95595397E+00 4.79302577E+00-1.26841692E-02 5.69766521E-05 3 -6.34985251E-08 2.37023330E-11 9.41385818E+03 1.10277996E+00 1.06682174E+04 4 65130-65-6 CH2NH+ methaneImine Cation SIGMA=1 STATWT=2 IA=0.3353 IB=2.4998 IC=2.8351 NH2=3536,3090,2970,1740,1361,1056,1009,618,603 REF=Burcat G3B3 HF298=1055.02 +/-2.06 kJ REF=ATcT C 2011 {HF298=1053.9+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.43% CH2NH+ MethaneIm T 9/11C 1.H 3.N 1.E -1.G 298.150 6000.000 B 29.04071 1 4.47757194E+00 7.19601601E-03-2.49463715E-06 3.92917639E-10-2.31118688E-14 2 1.25045056E+05 3.02434707E-01 1.83562266E+00 1.50811303E-02-1.13940934E-05 3 4.72489489E-09-6.98797866E-13 1.25763076E+05 1.38419167E+01 1.26889017E+05 4 27770-42-9 CH3N Methyl-N Radical Triplet Ground State. STATWT=2 SIGMA=3 IA=0.5229835 IB=IC=3.0573634 REF=Melius N62R Nu=2989(2),2943,1490(2),1349,1040,903(2) REF=NIST Webbook 2002 (Jacox) HF298=316.0+/-1.6 kJ REF=Ruscic ATcT D 2013 {HF298=76.47 kcal REF=G2 Melius database} Max Lst Sq Error Cp @ 400 K and 6000 K 0.57% CH3N Methyl-N Rad T 3/14C 1.H 3.N 1. 0.G 200.000 6000.000 B 29.04122 1 3.87089545E+00 8.06655623E-03-2.88308619E-06 4.63684328E-10-2.76798680E-14 2 3.61886915E+04 2.20205412E+00 4.12709842E+00-6.90751866E-03 4.47642885E-05 3 -5.27068881E-08 2.02133898E-11 3.67814970E+04 4.24591096E+00 3.80058476E+04 4 56924-51-7 CH3N+ Methyl-N Radical cation quartet SIGMA=3 STATWT=4 IA=0.58434 IB=3.5108 IC=3.5108 Nu=3148,3146.5,3002,1367(2),1340.5,928.1(2),497 REF=Burcat G3B3 HF298=1477.4+/-2.6 kJ REF=Ruscic ATcT D 2013 {HF298=1473.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.47%} CH3N+ quartet T 3/14C 1.H 3.N 1.E -1.G 298.150 6000.000 B 29.04071 1 4.40354764E+00 7.41032227E-03-2.60505871E-06 4.14261725E-10-2.45331545E-14 2 1.75810165E+05 6.71041696E-01 2.25778959E+00 1.06060159E-02 1.62969471E-07 3 -6.70722868E-09 3.27899354E-12 1.76555068E+05 1.24616540E+01 1.77689365E+05 4 82539-34-2 CH3N- Methyl-N Radical anion SIGMA=3 STATWT=2 IA=0.52714 IB=3.0363 IC=3.0363 Nu=2651,2372.5,2016.5,1562.5,1416,1361.5,1095,1005,732 REF=Burcat G3B3 HF298=308.4+/-1.8 kJ REF=Ruscic ATcT D 2013 {HF298=312.44+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.77%. CH3N- ATcT D 20 T 3/14C 1.H 3.N 1.E 1.G 298.150 6000.000 B 29.04181 1 4.36844397E+00 8.15259895E-03-3.04035171E-06 5.02953526E-10-3.06156456E-14 2 3.49746062E+04-9.37367829E-01 3.31490301E+00-4.24511541E-04 2.71181227E-05 3 -3.08810381E-08 1.08255530E-11 3.59386418E+04 7.58539699E+00 3.70917829E+04 4 35430-17-2 HCNH2 Aminomethylene SIGMA=1 STATWT=3 IA=0.3748 IB=2.9137 IC=3.0035 Nu=3517,3450,3086,1665,1274,1120,1096,667,523 REF=Burcat G3B3 HF298=238.9 +/-2.5 kJ REF=Ruscic ATcT D 2013 {HF298=91.216+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.39% HCNH2 Aminomethy T10/14C 1.H 3.N 1. 0.G 200.000 6000.000 B 29.04126 1 4.54680646E+00 6.96592228E-03-2.37421534E-06 3.69517914E-10-2.15500613E-14 2 2.68748188E+04 5.55535719E-01 3.06782583E+00 5.75752723E-03 1.28818558E-05 3 -2.16395507E-08 9.41882310E-12 2.74868324E+04 9.32859437E+00 2.87329019E+04 4 89302-94-3 CHNH2+ cation HCNH2+ SIGMA=1 STATWT=2 IA=0.3395 IB=2.4801 IC=2.8196 Nu=3458,3354,3219,1747,1581,1190,963,892,858.5 REF=Burcat G3B3 HF298=1039.34 +/-2.47 kJ REF=ATcT C 2011 {HF298=1038.27+/-8. kJ REF=Burcat G3B3 thermal electron convent} Max Lst Sq Error Cp @ 6000 K 0.45%. CHNH2+ cation T 2/12C 1.H 3.N 1.E -1.G 298.150 6000.000 B 29.04071 1 3.81827621E+00 7.67777853E-03-2.64424673E-06 4.14613087E-10-2.43107287E-14 2 1.23316871E+05 3.58951892E+00 2.11181871E+00 9.07862513E-03 3.40360875E-06 3 -9.61576611E-09 4.26382389E-12 1.23956921E+05 1.32239614E+01 1.25003157E+05 4 207914-86-1 CHNH2- HCNH2- anion SIGMA=1 STATWT=2 IA+0.48365 IB=3.1066 IC=3.4321 Nu=3343,2995,2508,1626,1370.5,984,933,739.5,512 REF=Burcat G3B3 HF=343.96 +/-2.45 kJ REF=ATcT C 2011 {HF298=343.75+/-8. kJ REF=Burcat G3B3 thermal electron conv.} Max Lst Sq Error Cp @ 1300 K 0.48%. CHNH2- anion H T 2/12C 1.H 3.N 1.E 1.G 298.150 6000.000 B 29.04181 1 4.73120323E+00 7.21957823E-03-2.56065505E-06 4.09744908E-10-2.43745879E-14 2 3.93938508E+04-8.34349421E-01 1.82020293E+00 1.53201367E-02-1.11919545E-05 3 4.57191321E-09-7.44801581E-13 4.02352150E+04 1.42819369E+01 4.13686435E+04 4 865-40-7 CH3NO NITROSOMETHYL or METHYL-NITROSYL SIGMA=1 IA=1.3833 IB=7.3433 IC=8.2040 IR=0.3863 ROSYM=3 V(3)=412.7cm-1 NU=3158,3123,3044,1681,1481,1479,1392,1165, 977,846,576 HF298=16.912+/-2. kcal REF=Burcat G3B3 {HF298=18.882+/-1.74 kcal REF=C.Melius BAC/MP4 Database C47Y} Max Lst Sq Error Cp @ 6000 K 0.53% CH3NO NitrosomethyT12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1 5.04711802E+00 9.21544305E-03-3.29034831E-06 5.28940397E-10-3.15689858E-14 2 6.23718102E+03-7.74395570E-01 5.18534727E+00-6.34085575E-03 4.57171139E-05 3 -5.30421813E-08 1.99501601E-11 6.93771506E+03 2.18492659E+00 8.51040025E+03 4 75-12-7 CH3NO FORMAMIDE O=CH-NH2 SIGMA=1 STATWT=1 IA=1.1440 IB= 7.4419 IC=8.5859 Ir(NH2)=0.21065 ROSYM=2 V(3)=7998.3 cm-1 NU=3717,3585,2964,1839,1639,1437, 1282,1061,1045.5,653,565 HF298=-45.325 +/-2 kcal REF=Burcat G3B3 calc {HF298=-46.669+/-2.5 kcal REF=C.Melius BAC/MP4 Database C47X} Max Lst Sq Error Cp @ 200 K 0.47% CH3NO O=CH-N T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1 4.93694660E+00 9.60834089E-03-3.32934933E-06 5.16597902E-10-2.99203362E-14 2 -2.50910273E+04-2.00078185E+00 3.17952470E+00 1.94589990E-03 3.43329627E-05 3 -4.64825836E-08 1.87268120E-11-2.40580400E+04 9.94755425E+00-2.28032632E+04 4 75-17-2 CH3NO FORMALDEHYDE-OXIME CH2=N-OH SIGMA=2 STATWT=1 A0=2.258 B0=0.396 C0=0.336 Ir(OH)=0.12676 ROSYM=1 V(3)=8897. cm-1 NU=3650,3110,2973,1647,1410, 1318,1166,893,530,953,774,400 REF= M.E. JACOX JPCRD 19,(1990),1485 HF298=4.457+/-2 kJ REF=Burcat G3B3 {HF298=~7. KCAL REF=NIST 1991} Max Lst Sq Error Cp @ 200 K 0.63% CH3NO C2H=NO T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1 5.40780793E+00 9.29481848E-03-3.23170571E-06 5.03361535E-10-2.92822227E-14 2 -2.50712094E+02-4.08209598E+00 3.28750104E+00 7.43413036E-06 4.28079351E-05 3 -5.73648353E-08 2.32069650E-11 9.86539786E+02 1.03123662E+01 2.24283668E+03 4 136597-55-2 CH3NO FORMIMIDIC-ACID HN-CH-OH SIGMA=1 IA=1.0679 IB=7.5949 IC=8.6628 Ir(OH)=0.11946 ROSYM=1 V(3)=8897. cm-1 NU=3775,3503,3039,1787,1454,1349,1212, 1072,1043,832,619 HF298=-29.048+/-2. kcal REF=Burcat G3B3 {HF298=-35.477+/-2.6 kcal REF=C.Melius BAC/MP4 Database C47} Max Lst Sq Error Cp @ 200 K 0.66% CH3NO HO-CH=NH T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1 4.88682876E+00 9.57061414E-03-3.29000688E-06 5.08597496E-10-2.94287376E-14 2 -1.69618244E+04-6.76591052E-01 3.91450214E+00-6.51691108E-03 5.74061920E-05 3 -7.10040465E-08 2.78468682E-11-1.58748999E+04 8.64790286E+00-1.46174377E+04 4 463-62-7 CH3NO CH2-NH=O SIGMA=1 IA=1.0784185 IB=6.89888 IC=7.977299 IR=0.2474 V(3)=13234. cm-1 ROSYM=2 NU=3283,3130,3020,1663,1406,1382,1244,1030,1028,888, 715 HF298=15.875+/-2. kcal REF=Burcat G3B3 {HF298=14.109+/-2.73 kcal REF=C.Melius BAC/MP4 Database D45} Max Lst Sq Error Cp @ 200 K 0.68%. CH3NO CH2=NH=O T12/09C 1.H 3.N 1.O 1.G 200.000 6000.000 B 45.04066 1 5.02216294E+00 9.50697383E-03-3.29468603E-06 5.17880246E-10-3.05289349E-14 2 5.57607499E+03-2.23025965E+00 3.68464416E+00-4.78609879E-03 5.33378177E-05 3 -6.68448101E-08 2.63302491E-11 6.75114582E+03 8.84984915E+00 7.98856457E+03 4 75-52-5 CH3NO2 Nitro-Methane STATWT =1 SIGMA = 3 IA = 6.45024 IB = 8.24944 IC = 14.181 I(red)=0.47695 V(2) = 0.0 kcal/mole ROSYM =2 NU= 598,639,666, 928,1083,1157,1380,1400,1440,1481,1561,2484,2767,2962. REF=McKean & Watt J. Mol Struct. 61(1976),164 HF(298)= -19.3 kcal/mole REF=Knobel, Mirishnichenko & Lebedev, Bull.Acad Sci USSR Div. Chem Sci 1971,425 {HF298=18.54 kcal REF=Burcat G3B3 calc 2007} Max Lst Sq Error Cp @ 1300 K 0.56% CH3NO2 T01/00C 1.H 3.N 1.O 2.G 200.000 6000.000 B 61.04036 1 6.73034758E+00 1.09601272E-02-4.05357875E-06 6.67102246E-10-4.04686823E-14 2 -1.29143475E+04-1.01800883E+01 3.54053638E+00 1.86559899E-03 4.44946580E-05 3 -5.87057133E-08 2.30684496E-11-1.11385976E+04 1.06884657E+01-9.71208165E+03 4 34538-58-4 CH3NO2- NitroMethane anion SIGMA=3 STATWT=2 IA=7.7625 IB=7.8886 IC=14.8817 Ir(CH3)=0.475695 ROSYM=2 V(3)=953. cm-1 (Adams JCP 130(7),2009,074307) Nu=3087,3037,2906,1510,1497,1404,1309,1232,1114,1061,860,573,437,412,[237 torss] HF298=-98.479+/-8. kJ REF=Burcat G3B3 {HF298=-97.12+/-0.75 kJ Thermal electron REF=Adams et al JCP 130(7),(2009),074307 The value does not appear in the paper} Max Lst Sq Error Cp @ 1300 K 0.52%. CH3NO2- anion T06/15C 1.H 3.N 1.O 2.G 298.150 6000.000 B 61.04061 1 7.80690935E+00 9.61737200E-03-3.47993627E-06 5.64535676E-10-3.39109464E-14 2 -1.51234625E+04-1.47860156E+01 2.19215322E+00 2.26664603E-02-1.14228563E-05 3 -1.11872329E-09 2.15793590E-12-1.34031651E+04 1.49348420E+01-1.18442338E+04 4 624-91-9 CH3NO2 Methyl-Nitrite CH3ONO SIGMA=1 STATWT=1 IA=3.8980 IB=10.8775 IC=14.25354 Ir(CH3)=0.50617 ROSYM=3 [V(3)=811. cm-1 as in CH3ONO2] Ir(NO)=1.8102 ROSYM=1 [V(3)=412.7 cm-1 as in CH3NO] Nu=3004,2979,2905,1748, 1469,1462,1440,1194,1148,1094,903,788,355 REF=Melius D30G 1987 HF298=-65.44+/-1 kJ REF=Ray & Gershon JPC 66,(1962),1750 {HF300=-15.31 kcal REF=Melius D30G HF298=16.194+/-2 kcal REF=Burcat G3B3 calc 2007} HF298(liq)=-67.15+/-1 kJ REF=Webbook Max Lst Sq Error Cp @ 1300 K 0.54%. CH3ONO A 5/05C 1.H 3.O 2.N 1.G 200.000 6000.000 B 61.04006 1 6.93605239E+00 9.97319424E-03-3.60642537E-06 5.83462161E-10-3.50058729E-14 2 -1.08381899E+04-6.98144573E+00 6.15261387E+00-2.91937431E-03 4.14526828E-05 3 -4.93954776E-08 1.85608328E-11-9.85260262E+03 8.04057190E-01-7.87057806E+03 4 598-58-3 CH3ONO2 Methyl-Nitrate SYMNO = 1 STATWT = 1 IA = 6.67244 IB = 17.20275 IC = 23.3497 Ir (NO2) = 5.96 ROSYM = 2 V(2) = 9.1 kcal/mole Ir (CH3) = 0.53436 ROSYM = 3 V(3) = 2.32 kcal/mole NU=3008,2940,2907,1672, 1468,1435,1434,1287,1176,1136,1017,854,759,657,578,340. REF =Brand & Cawthon JACS 77,(1955),319. HF298=-29.16 kcal REF = Roy & Ogg J. Phys. Chem. 63(1959), 1522. Max Lst Sq Error Cp @ 1300 K 0.66% CH3ONO2 T05/98C 1.H 3.N 1.O 3.G 200.000 6000.000 B 77.03976 1 9.77845489E+00 1.10069541E-02-4.25928645E-06 7.18198185E-10-4.42041793E-14 2 -1.88804487E+04-2.39163197E+01 3.91363583E+00 1.52137945E-02 1.73479131E-05 3 -3.37074473E-08 1.44322204E-11-1.66103232E+04 9.44208392E+00-1.46737980E+04 4 64287-49-6 CH3N2 METHYL DIAZINE RADICAL CH3N=N* STATWT=2 SIGMA=1 IA=1.1583 IB=7.5470 IC=8.1760 Ir=0.4371 ROSYM=3 V(3)=4190 cm-1 Nu=3171,3170,3069,1907,1502, 1499,1406,1101,1053,752,459 HF298=56.457 kcal REF=Burcat G3B3 calc {HF298=59.20+/-3. kcal REF=C. MELIUS DATABASE BACMP4 #840 A67F; HF298=56.88 kcal REF= G2 Catoire & Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 6000 K 0.67% CH3N2* CH3-N=N T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1 5.03058624E+00 1.01655807E-02-3.80821408E-06 6.28676801E-10-3.81266093E-14 2 2.60782020E+04-1.37768696E+00 3.03556733E+00 7.89116568E-03 1.45352429E-05 3 -2.24777249E-08 8.99425199E-12 2.70660675E+04 1.09501412E+01 2.84101033E+04 4 150466-52-7 and 150466-53-8 CH3N2 Metylenyl Diazine Radical *CH2-N=NH SIGMA=1 STATWT=2 IA=0.8845 IB=7.3567 IC=8.0707 Ir=0.2669 ROSYM=1 V(3)=13200. cm-1 as in CH2-NH=O Nu=3356,3245,3116,1670,1513,1296,1179,1133,917,785,457 HF298=79.46 kcal REF=Burcat G3B3 calc. {HF298=56.88 kcal REF= G2 Catoire & Swihart J Prop. Power 18,(2002),1242 Max Lst Sq Error Cp @ 6000 K 0.60%. CH3N2 C*H2-N=NH T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1 5.47076557E+00 9.11107856E-03-3.16313360E-06 4.99187144E-10-2.95473954E-14 2 3.74667047E+04-3.19073080E+00 3.57029082E+00-1.48090274E-03 4.52661907E-05 3 -5.91771671E-08 2.37099386E-11 3.86912534E+04 1.02718494E+01 3.99840866E+04 4 133473-39-9 CH3N2 Diaziridine C Radical, cyclo(-CH*-NH-NH-) SIGMA=2 STATWT=2 IA=2.8583 IB=3.4835 IC=5.6503 Nu=3427,3390,3147,1396,1298,1259,1184,1126,1026,883,855, 726 HF298=110.243 kcal REF=Burcat G3B3 calc {HF298=115.88 kcal REF= G2 Catoire & Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K **1.06%*** CH3N2 cy(-CH*N=NH-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1 5.79824622E+00 8.80092440E-03-3.10083839E-06 4.94272222E-10-2.93339088E-14 2 5.28073965E+04-7.13284995E+00 3.50921161E+00-5.28961666E-03 6.24243976E-05 3 -8.21226813E-08 3.34419593E-11 5.42599360E+04 9.17832525E+00 5.54761149E+04 4 127843-62-3 CH3N2 Diaziridine N Radical Cyclo(-CH2-NH-N*-) SIGMA=1 STATWT=2 IA=2.8352 IB=3.4685 IC=5.5084 Nu=3412,3199,3108,1546,1325,1230,1130,1094,1018,974,891, 765 HF298=91.577 kcal REF=Burcat G3B3 calc {HF298=91.33 kcal REF= G2 Catoire & Swihart J Prop. Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K **1.06%*** CH3N2 cy(-CH2N=N*-T01/07C 1.H 3.N 2. 0.G 200.000 6000.000 B 43.04800 1 5.59949415E+00 9.08271346E-03-3.22556425E-06 5.16866720E-10-3.07864028E-14 2 4.34523971E+04-5.46725075E+00 3.70718416E+00-7.26980438E-03 6.66436262E-05 3 -8.56627554E-08 3.45244731E-11 4.48650895E+04 9.11001203E+00 4.60830726E+04 4 N/A CH3N2O3 radical H2C(OH)-N*NO2 SIGMA=1 STATWT=2 IA=11.8164 IB=28.3471 IC=32.4371 Ir(NO2)=4.93279 ROSYM=2 V(3)=811. cm-1 Ir(OH)=0.18219 ROSYM=1 V(3)=323.2 V(6)=-0.521 (like methanol) Nu=3701,3091,2967,1626,1486,1425,1383, 1332,1231,1136,979,945,856,824,619,543,499,446,244 HF298=9.731 kcal REF=Burcat G3B3 calc {HF298= REF=Pitz & Westbrook Proc. Comb. Inst. 32(2),2007,2343} Max Lst Sq Error Cp @ 6000 K 0.48% CH3N2O3 radical T05/08C 1.H 3.N 2.O 3.G 200.000 6000.000 B 91.04620 1 1.13243880E+01 1.14430074E-02-4.20915815E-06 6.87754980E-10-4.14592075E-14 2 2.17509602E+02-2.83865692E+01 3.53461364E+00 2.40085676E-02 5.84815889E-06 3 -2.79983722E-08 1.38115652E-11 2.77299182E+03 1.39278536E+01 4.89680137E+03 4 624-90-8 CH3N3 MethylAzid CH3-N=NN SIGMA=1 STATWT=1 IA=1.8392 IB=15.8708 IC=17.1758 Ir=0.50969 ROSYM=3 (V(3)=685 cm-1 est from East & Radom JCP 106,(1997),6655) Nu=3174,3098,3038,2265,1523,1521,1475,1349,1158,1120,926,665,573,247 HF298=297.29 kJ HF0=309.93 kJ REF=Burcat G3B3 calc {G2 HF298=71.0 kcal REF=Rogers & McLaferty JCP 103(18),(1995),8302} Max Lst Sq Error Cp @ 1300 K 0.54%. CH3N3 MethylAzyd A11/04C 1.H 3.N 3. 0.G 200.000 6000.000 B 57.05474 1 6.41280183E+00 1.07448898E-02-3.85726225E-06 6.22339742E-10-3.72381596E-14 2 3.29519708E+04-6.94516757E+00 4.37960260E+00 7.61069318E-03 1.69547382E-05 3 -2.46175363E-08 9.55803332E-12 3.40058496E+04 5.84234573E+00 3.57555570E+04 4 25346-05-8 CH3N3O4 MethylDinitramine CH3-N(NO2)2 SIGMA=2 STATWT=1 IA=24.1959 IB=42.1294 IC=60.9276 Ir(CH3)=0.51926 ROSYM=3 V(3)=1253 cm-1 [Ir(NO2)=5.96 ROSYM=2 V(3)=270. cm-1]x2 Nu=3218,3183,3091,1757,1707,1516,1512,1469,1373, 1307,1189,1182.5,1114,864,831,776,746,715,607,451,414,380,271,243 HF298=95.793+/-8. kJ REF=Burcat G3B3 {HF298=43.1+/-6.3 kJ REF=Korsunskii et al Bull Acad Sci USSR Div Chem Sci (1989),710; also Keshavarz et al. Indian J Mater. Sci 13,(2006),542; HF298=53.5+/-0.8 kJ REF=Miroshnichenko et al Dokl Akad Nauk SSSR 295,(1987),419} Max Lst Sq Error Cp @ 6000 K 0.53%. CH3N3O4 CH3N(NO2)2T 4/13C 1.H 3.N 3.O 4.G 200.000 6000.000 B 121.05234 1 1.46090549E+01 1.37699280E-02-5.21914949E-06 8.68670677E-10-5.30055179E-14 2 5.46679975E+03-4.44152029E+01 4.52556281E+00 2.87064867E-02 1.12708477E-05 3 -3.93570431E-08 1.88296445E-11 8.86524524E+03 1.07454445E+01 1.15211456E+04 4 2143-68-2 CH3O METHOXY RADICAL SYMNO=3. A0=5.2 B0=C0=0.93 T0 STATWT=3 NU=2840,1417, 1047,2774(2),1465,1210,914,653 T0=61.97 STATWT=1 Specific calculations perfo- rmed and the polynomials were calculated from tabular values obtained. HF298=21.0+/-2.1 kJ HF0=28.4 +/-2.1 kJ REF=Ruscic et al IUPAC Group JPCRD 2003 {HF298=21.85+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.93%. CH3O METHOXY RA IU1/03C 1.H 3.O 1. 0.G 200.000 6000.000 A 31.03392 1 4.75779238E+00 7.44142474E-03-2.69705176E-06 4.38090504E-10-2.63537098E-14 2 3.78111940E+02-1.96680028E+00 3.71180502E+00-2.80463306E-03 3.76550971E-05 3 -4.73072089E-08 1.86588420E-11 1.29569760E+03 6.57240864E+00 2.52571660E+03 4 N/A CH3O+ Methoxy Radical cation triplet SIGMA=3 STATWT=3 IA=0.5682 IB=IC=2.8010 Nu=2760(2),2739,1277,1235,1171.5(2),880(2) HF298=1061.18+/-0.7 kJ REF=Ruscic ATcT C (2011) {HF298=1056.9+/-8 kJ REF=Ruscic G3B3 thermal electron} Max Lst Sq Error Cp @ 1300 K 0.62%. CH3O+ Cation A 5/15C 1.H 3.O 1.E -1.G 298.150 6000.000 B 31.03337 1 4.42637760E+00 7.77567263E-03-2.82644623E-06 4.59744547E-10-2.76616153E-14 2 1.25600147E+05-5.28276616E-01 1.89060849E+00 9.21396074E-03 7.00381469E-06 3 -1.42105284E-08 5.90983138E-12 1.26620088E+05 1.40404950E+01 1.27629890E+05 4 3315-60-4 CH3O- Methoxy anion SIGMA=3 STATWT=1 IA=0.5323 IB=IC=2.9705 NU=2469,2252(2), 1608,1459.7(2),1270,1232(2) REF=Burcat G3B3 HF298=-136.44+/-0.36 kJ REF=ATcT C (2011) {HF298=-129.83+/-8. kJ REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.90% CH3O- anion HF2 T06/11C 1.H 3.O 1.E 1.G 298.150 6000.000 B 31.03447 1 3.40144981E+00 9.12622559E-03-3.41679463E-06 5.66620296E-10-3.45478234E-14 2 -1.82965919E+04 3.50228678E+00 5.03950779E+00-1.45819690E-02 5.66786485E-05 3 -5.63274226E-08 1.88341886E-11-1.76626034E+04 9.49530742E-02-1.64098666E+04 4 2597-43-5 H3CO HYDROXYMETHYLENE RAD (CH2OH) STATWT=2. SIGMA=1. IA=.4274 IB=2.789 IC=3.2164 NU=3650,3169,3071,1459,1334,1176,1048,420,234 HF298=-17.0+/-0.7 kJ. HF0=-10.7+/-0.7 Polynomials calculated from original Tables of Johnson & Hudgens JPC 100 (1996),19874 extrapolated to 6000 K REF=Ruscic et al JPCRD 2003 IUPAC Group {HF298=-16.1+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 & 6000 K 0.38% CH2OH RADICAL IU2/03C 1.H 3.O 1. 0.G 200.000 6000.000 B 31.03392 1 5.09314370E+00 5.94761260E-03-2.06497460E-06 3.23008173E-10-1.88125902E-14 2 -4.03409640E+03-1.84691493E+00 4.47834367E+00-1.35070310E-03 2.78484980E-05 3 -3.64869060E-08 1.47907450E-11-3.50072890E+03 3.30913500E+00-2.04462770E+03 4 18682-95-6 CH2OH+ Hydroxymethylene Ion From original tables of Johnson JPC 100,(1996), 19874 extrapolated from 2000 K using Wilhoit's polynomials. HF298=716.+/-0.3 kJ REF=ATcT A {HF298=716.4+/-1.8 kJ REF= Johnson, ibid} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.48%. CH2OH+ ATcT/AC 1.H 3.O 1.E -1.G 298.150 6000.000 B 31.03337 1 3.15788623E+00 8.47226665E-03-2.90024459E-06 4.52234730E-10-2.64240920E-14 2 8.46086423E+04 6.46292180E+00 3.54817212E+00-2.88791348E-03 2.98391223E-05 3 -3.33577513E-08 1.20140893E-11 8.50297180E+04 7.01728608E+00 8.61626241E+04 4 55830-71-2 CH2OH- Hydroxymethylide SIGMA=1 STATWT=1 IA=0.514 IB=3.5503 IC=3.5661 Nu=3767,2661,2647,1488,1272,1203,1019,743,310 REF=Burcat G3B3 HF298=-3.0+/-1.8 kJ REF=Ruscic ATcT D 2013 {HF298=-3.9+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.46% CH2OH- HYDROXYME T05/15C 1.H 3.O 1.E 1.G 298.150 6000.000 B 31.03447 1 4.85289756E+00 7.01915584E-03-2.47032616E-06 3.93423247E-10-2.33324485E-14 2 -2.37174958E+03-1.63606848E+00 2.90187078E+00 8.98949037E-03 2.46165306E-06 3 -8.14102547E-09 3.55982930E-12-1.63290331E+03 9.35384875E+00-3.60815009E+02 4 N/A CHOH2+ Oxonium Methylidene SIGMA=1 STATWT=1 IA=0.4111 IB=2.8751 IC=3.2862 Nu=3545,3336,3029,1688,1438,989,933,902,577 HF298=1042.05+/-8. kJ (thermal electron) REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.41%. CHOH2+ Oxonium T 5/15C 1.H 3.O 1.E -1.G 298.150 6000.000 B 31.03337 1 4.39380166E+00 7.16728474E-03-2.46127134E-06 3.85124272E-10-2.25476964E-14 2 1.23503552E+05 3.25046236E-01 1.69308260E+00 1.45930724E-02-9.09655507E-06 3 1.76040858E-09 5.12383125E-13 1.24252331E+05 1.42806460E+01 1.25329093E+05 4 759458-50-9 CH3OS Methanol mercapto Radical HOCH2S* SIGMA=1 STATWT=2 IA=2.0413 IB=15.0881 IC=16.4662 Nu=3736,3096,2951,1472,1400,1310.5,1174,1082,760,663, 395,302 HF298=-8.09+/-2. kcal REF=Burcat G3B3 {HF298=7.88 kcal REF=Green RMG Max Lst Sq Error Cp @ 6000 K 0.42%. CH3OS HOCH2S* T04/14C 1.H 3.S 1.O 1.G 200.000 6000.000 B 63.09992 1 6.51960038E+00 8.12010557E-03-2.84704209E-06 4.52297566E-10-2.67789980E-14 2 -6.76144575E+03-7.14895186E+00 3.09709259E+00 1.11570316E-02 1.04503250E-05 3 -2.28500775E-08 1.03638107E-11-5.54238085E+03 1.19770958E+01-4.07102283E+03 4 2143-58-0 CH3O2 METHYLPEROXIDE RAD (CH3OO) SIGMA=3 STATWT=2 IA= 1.6120 IB= 7.4226 IC=8.4941 NU=3380,3167,3075,1511,1500,1462,1228,1169,1140,929,493,137.8 HF298=2.854+/-2. kcal REF=Burcat G3B3 {HF298=12.055+/-0.9 kJ REF=ATcT C 2011; HF298-9.0+/-5.1 kJ REF=Janoscheck IUPAC Sheets JPC 102,(1998) 1770.} MAX LST SQ ERROR Cp @ 6000 K 0.50 % CH3O2 Methyl Per T04/10C 1.H 3.O 2. 0.G 200.000 6000.000 B 47.03332 1 5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2 -1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3 -5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4 86475-50-5 CH3OO+ Methyl Peroxide cation STATWT=1 SIGMA=1 IA=1.3650 IB=7.5751 IC=8.4047 Nu=3236,3079,3007,1564,1441,1377,1346,1179,1013,692,527,205 HF298=108.7+/-2.27 kJ REF=ATcT C 2011 {HF298=242.586+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.53%. CH3OO+ cation T06/11C 1.H 3.O 2.E -1.G 298.150 6000.000 B 47.03277 1 5.73344207E+00 9.05951915E-03-3.23725939E-06 5.20739618E-10-3.10951048E-14 2 1.18813031E+05-4.93293680E+00 3.00657976E+00 1.02233566E-02 8.70246364E-06 3 -1.68171720E-08 6.93011831E-12 1.19920302E+05 1.08088623E+01 1.21318033E+05 4 35683-44-4 CH3OO- Methyl Peroxide anion STATWT=1 SIGMA=1 IA=1.8894 IB=7.3678 IC=8.7285 Nu=2868,2840,2836,1544,1459.5,1456,1230,1189,1104,820,420,302.5 REF=Burcat G3B3 HF298=-106.6+/-1. kJ REF=ATcT C 2011 {HF298=-24.216+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.62%. CH3OO- anion H T08/11C 1.H 3.O 2.E 1.G 298.150 6000.000 B 47.03387 1 5.64681082E+00 9.39224656E-03-3.41587013E-06 5.55907500E-10-3.34624853E-14 2 -1.53638300E+04-4.73433515E+00 3.22140512E+00 7.87500322E-03 1.41826132E-05 3 -2.13720733E-08 8.23868406E-12-1.42183979E+04 9.97906590E+00-1.28209600E+04 4 61183-53-7 CH2=PH MethylenePhosphine SIGMA=1 STATWT=1 IA=0.6059 IB=5.1501 IC=5.756 Nu=3245,3157,2348,1483.5,1051.5,1001,922,865,755 HF298=28.317+/-2 kcal REF=Burcat G3B3 (vib also CCCBDB.NIST.GOV) {HF298=117.2 kJ REF=Dorofeeva & Moiseeva G3X/B3LYP/6-311+G(3df,2p) JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 200 K 0.70%. CH2PH Methylene T 6/16C 1.H 3.P 1. 0.G 200.000 6000.000 B 46.00828 1 4.99279315E+00 7.00797932E-03-2.49033909E-06 3.99065375E-10-2.37651583E-14 2 1.21144048E+04-2.06975316E+00 2.95345933E+00 2.82871278E-03 2.69116626E-05 3 -3.95281047E-08 1.67200036E-11 1.30757434E+04 1.06188460E+01 1.42495863E+04 4 7175-75-9 CH3S RADICAL SIGMA=3 STATWT=2 A=5.6800 B=C=0.44958 NU=2960,2706(2),1496(2), 1313,727,586(2) T0=26397 REF=NIST Webbook 2000 HF298=29.78 kcal REF=Nicovich et al. J. Chem. Phys. 96,(1992),2518 {HF298=29.032+/-2. kcal REF=Burcat G3B3 2008} Max Lst Sq. Erroe Cp @ 1300 0.57%. CH3S IU3/03H 3.C 1.S 1. 0.G 200.000 6000.000 B 47.10052 1 4.62809340E+00 7.50242892E-03-2.70631691E-06 4.37671177E-10-2.61526827E-14 2 1.30328459E+04 4.15868210E-02 2.56437070E+00 1.15796385E-02-4.50119584E-06 3 -5.02342418E-10 6.95252997E-13 1.37469790E+04 1.12504946E+01 1.49857923E+04 4 29245-72-5 CH3S2 Dithiomethyl CH3SS* SIGMA=1 STATWT=2 IA=4.3880 IB=18.5278 IC=22.3794 Ir=0.52227 ROSYM=3 V(3)=1200. cm-1 Nu=3177,3165,3071,1496,1486, 1373,987,956,675,581,248 HF298=19.121+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.38%. CH3SS radical T09/09C 1.H 3.S 2. 0.G 200.000 6000.000 B 79.16652 1 7.07608516E+00 7.21532242E-03-2.52600259E-06 4.00583395E-10-2.36782282E-14 2 6.90748465E+03-7.98625794E+00 3.00868897E+00 1.80541135E-02-9.84779009E-06 3 -2.12495369E-09 3.05225150E-12 8.01227948E+03 1.30052855E+01 9.62200587E+03 4 74-82-8 CH4 METHANE Same as the Anharmonic but calculated Using the RRHO method rather than the NRRAO2. Max Lst Sq Error Cp @ 6000. K 0.62%. CH4 RRHO g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 B 16.04246 1 1.91178600E+00 9.60267960E-03-3.38387841E-06 5.38797240E-10-3.19306807E-14 2 -1.00992136E+04 8.48241861E+00 5.14825732E+00-1.37002410E-02 4.93749414E-05 3 -4.91952339E-08 1.70097299E-11-1.02453222E+04-4.63322726E+00-8.97226656E+03 4 74-82-8 CH4 METHANE STATWT=1. SIGMA=12. IA=IB=IC=0.52410356 NU=2916.7,1533.295(2), 3019.491(3),1310.756(3) X11=-26 X12=-3 X13=-75 X14=-4 X22=-.4,X23=-9 X24=-20 X33=-17 X34=-17 X44=-11 ALFA1=.01 ALFA2=-.09 ALFA3=.04 ALFA4=.07 D0=1.10864E-4 HF298=-74.6+/-0.3 KJ HF0=66.63 kJ REF=TSIV 91 {HF298=-74.554+/-0.60 kJ REF=ATcT C} MAX LST SQ ERROR CP @ 1300 K 0.54%. CH4 ANHARMONIC g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 B 16.04246 1 1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 -1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 -4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 20741-88-2 CH4+ Methane Cation SIGMA=12 STATWT=2 IA=IB=0.4723 IC=0.7474 Nu=2877(2), 2817,2706,1506,1312,1089,580(2) REF=Burcat G3B3 HF298=1150.0+/-0.26 kJ REF=ATcT C (2011). {HF298=1155.156+/-8. kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.54%. CH4+ Cation T 6/09C 1.H 4.E -1. 0.G 298.150 6000.000 B 16.04191 1 3.56972088E+00 8.22825336E-03-2.91309501E-06 4.65241364E-10-2.76281274E-14 2 1.36771324E+05 6.84967534E-01 2.57082294E+00 1.12865011E-02-8.25312305E-06 3 5.64491257E-09-1.92662105E-12 1.37105988E+05 5.94506759E+00 1.38311458E+05 4 20741-88-2 CH4- Methane anion SIGMA=12 STATWT=2 IA=0.6006 IB=0.6007 IC=0.6008 Nu=2238,2025,2022.5(2),1319(2),796.6(3) REF=Burcat G3B3 HF298=-3.09+/-4 kJ REF=ATcT C 2011 {HF298=-0.338+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.77%. CH4- T 7/11C 1.H 4.E 1. 0.G 298.150 6000.000 B 16.04301 1 4.85058158E+00 7.81453732E-03-2.94108973E-06 4.89402376E-10-2.99098507E-14 2 -2.63237080E+03-7.34836064E+00 2.78247043E+00 5.19716160E-03 1.40783003E-05 3 -1.82787672E-08 6.40435660E-12-1.52351268E+03 5.69281574E+00-3.71639459E+02 4 49784-84-1 CH4N CH3NH* METHYL AMINO RADICAL STATWT=2 SIGMA=3 IA=0.6773 IB=3.3185 IC=3.4758 NU=3345,3115,3003,2966,1515,1510,1424.5,1363,1053,1019,965,294 HF298=178.556+/-8. kJ REF=Burcat G3B3 {HF298=177.076+/-0.87 kJ REF=ATcT C 2011 HF298=177.2 kJ REF=Marochkin & Dorofeeva Comp. & Theor Chem 991,(2012),181; HF298=187.6+/-4.77 KJ REF=C. MELIUS DATABASE BACMP4 #999 N38X} Max Lst Sq Error Cp @ 6000 K 0.54% CH3NH radical T03/10C 1.H 4.N 1. 0.G 200.000 6000.000 B 30.04920 1 4.02244380E+00 1.03512061E-02-3.64560169E-06 5.80491587E-10-3.44103829E-14 2 1.95050854E+04 1.64483768E+00 4.70973738E+00-7.31946952E-03 4.95105509E-05 3 -5.72790480E-08 2.16523586E-11 2.00619432E+04 1.85460205E+00 2.14752744E+04 4 49784-84-1 CH3NH+ Methyl Amino Radical cation HF298=1131.42+/-2.42 kJ REF=ATcT C 2011 5444-39-4 CH3NH- Methyl Amino Radical anion SIGMA=1 STATWT=1 IA=0.6757 IB=3.3231 IC=3.4735 Nu=3156,2825,2437,2246,1546,1500.6,1445.5,1383,1137,1080,1042,456 REF=Burcat G3B3 HF298=128.601+/-0.78 kJ REF=ATcT C 2011 {HF298=138.45+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 0.76%. CH3NH- radical a T08/11C 1.H 4.N 1.E 1.G 298.150 6000.000 B 30.04975 1 4.01181571E+00 1.09473733E-02-3.99801469E-06 6.52418696E-10-3.93451263E-14 2 1.33276523E+04 1.25604085E+00 3.64049912E+00-1.72479797E-03 3.46642754E-05 3 -3.83505873E-08 1.33448586E-11 1.42215353E+04 6.81698223E+00 1.54670570E+04 4 10507-29-6 CH4N *CH2-NH2 MethenyAmine AminoMethyl Radical SIGMA=1 STATWT=2 Ia=0.6773 Ib=3.3185 Ic=3.4758 Nu=3608,3508,3225,3150,1688,1497,1347,1226,958,794,688, 455 HF298=148.743+/-1. kJ REF=ATcT C 2011 {HF298=152.059+/-8 kJ REF=Burcat G3B3; HF298=153.49 kJ HF0=164.618 kJ REF= Janoschek & Rossi Int. J. Chem Kinet 36, 2004, p.} Max Lst Sq Error Cp @ 6000 K 0.42%. *CH2NH2 T 8/11C 1.H 4.N 1. 0.G 200.000 6000.000 B 30.04920 1 4.55329728E+00 9.42002581E-03-3.20781399E-06 4.98961894E-10-2.90872284E-14 2 1.58717284E+04-2.45945234E-02 2.85538164E+00 7.27364238E-03 1.65712636E-05 3 -2.70976978E-08 1.16327939E-11 1.66165986E+04 1.02444521E+01 1.78895690E+04 4 488821-23-4 *CH2NH2+ Methenyl Amino Radical cation SIGMA=1 STATWT=1 IA=0.5506 IB=2.6892 IC=3.2398 Nu=3574,3479,3300,3183,1786,1610,1465.5,1355.5,1165,1075,971,934.5 REF=Burcat G3B3 HF298=758.317+/-1.75 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.52%. *CH2NH2+ T 8/11C 1.H 4.N 1.E -1.G 298.150 6000.000 B 30.04865 1 3.16670406E+00 1.07550878E-02-3.71135174E-06 5.82854149E-10-3.42180616E-14 2 8.94879041E+04 5.89355761E+00 2.74075400E+00 1.42261416E-03 2.78967219E-05 3 -3.39021680E-08 1.26011542E-11 9.01382475E+04 1.07005176E+01 9.12040517E+04 4 74215-21-7 *CH2NH2- Aminomethyl Radical anion SIGMA=1 STATWT=1 IA=0.6916 IB=3.7320 IC=3.9457 Nu=3356,3267,2676,2645,1671,1468,1353,1224,979,953.5,752,173 REF=Burcat G3B3 HF298=194.92+/-2.8 kJ REF=Ruscic ATcT D 2013 Thermal electron {HF298=208.8+/-8. kJ REF=Burcat G3B3 Thermal electron} Max Lst Sq Error Cp @ 1300 K 0.56%. *CH2NH2- anion T 3/16C 1.H 4.N 1.E 1.G 298.150 6000.000 B 30.04975 1 4.50756422E+00 1.00265718E-02-3.55440561E-06 5.68553962E-10-3.38127725E-14 2 2.13509684E+04 1.15391569E-01 3.10657557E+00 7.44724340E-03 1.15736992E-05 3 -1.71555604E-08 6.54251380E-12 2.21146829E+04 9.07231074E+00 2.34433538E+04 4 77269-36-4 or 155835-45-3 CH4N2 AminoMethen-Imine NH=CH-NH2 SIGMA=1 STATWT=1 IA=1.2688 IB=7.8067 IC=9.0133 Ir(NH2)=0.2934 ROSYM=2 V(3)=2500. cm-1 Nu=3673,3555,3490,3056, 1759,1651,1435,1351,1125,1107,1052,811,611,555,[415 internal rotation] HF298=11.893+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error cp @ 6000 K 0.47% CH4N2 NH=CH-NH2 T02/16C 1.H 4.N 2. 0.G 200.000 6000.000 B 44.05594 1 6.50776248E+00 1.03026460E-02-3.62249064E-06 5.76835929E-10-3.42163138E-14 2 3.03610663E+03-1.02336608E+01 2.52724215E+00 9.93994949E-03 2.39538596E-05 3 -3.93376729E-08 1.66471592E-11 4.64821060E+03 1.29718134E+01 5.98525902E+03 4 41977-52-0 or 41977-53-1 or 76612-78-7 CH4N2 Diaziridine-trans Cy(-H2C-NH-NH-) SIGMA=2 STATWT=1 IA=3.5188 IB=3.5460 IC=5.9552 Nu=3440,3432,3198,3116,1562,1428,1350,1260,1228,1216,1153, 989,973,892,776.5 HF298=57.24 kcal REF=G3B3 calc REF=Burcat G3B3 calc {HF298=60.67 kcal cis-G2 REF=Catoire & Swithart J. Prop. & Power 18,(2002),1242; HF298=58.12 kcal trans-G3 HF298=56.1 kcal trans-G2 REF=Gessner & Ball THEOCHEM, 730,(2005),95} Max Lst Sq Error Cp @ 200 K ***1.15%*** CH4N2 cyc(-CH2-N T01/07C 1.H 4.N 2. 0.G 200.000 6000.000 B 44.05594 1 5.16688109E+00 1.19659661E-02-4.22259088E-06 6.73714737E-10-4.00071972E-14 2 2.60910645E+04-5.20599374E+00 4.31065208E+00-1.41445694E-02 9.03613959E-05 3 -1.10332632E-07 4.33491173E-11 2.75483275E+04 5.68200327E+00 2.88056316E+04 4 57-13-6 CH4N2O Urea (NH2)2C=O SIGMA=1 STATWT=1 IA=7.5773 IB=8.1422 IC=15.5603 (Ir=0.27257 ROSYM=1 V3=1980. cm-1 from CH3NH2)x2 NU=3548,3448,3440(2),1734, 1594(2),1394,1014,1000,790,618,600,578,542,410 HF298=-231.999 kJ HF0=-215.617 kJ REF=Burcat G3B3 {HF298=-235.5 kJ REF=Dorofeeva & Tolmach Thermochim. Acta 240, (1994),47-66}. Max Lst Sq Error Cp @ 6000 K 0.34% CH4N2O Urea (NH2 T 2/06C 1.H 4.N 2.O 1.G 200.000 6000.000 B 60.05534 1 1.03465230E+01 8.95410779E-03-3.10367689E-06 4.89573387E-10-2.88531892E-14 2 -3.20127628E+04-2.69745331E+01-2.10707501E-01 4.36948607E-02-4.60607638E-05 3 2.36547939E-08-4.42050926E-12-2.94198537E+04 2.60661959E+01-2.79028609E+04 4 556-88-7 CH4N4O2 NITROGUANIDINE (PICRITE) Solid NH2C(NH-NO2)=NH HF298=-86.6+/-2.5 kJ REF=Krien Licht Zierath Thermochim. Acta 6,(1973),465; HF298=-97.9+/-4.2 kJ REF=Lobanov Kamarova Izv. Vyssh Uchebn Zaved Khim. Khim Teknol 14,(1971),865; HF298=-95. kJ REF=Agrawal High Energy Materials Wiley-VCH 2010 556-88-7 CH4N4O2 NITROGUANIDINE (PICRITE) NH2C(NH-NO2)=NH SIGMA=1 STATWT=1 IA=13.9665 IB=44.0715 IC=57.0936 Ir(NH)=0.3093 ROSYM=1 V(3)=1980 cm-1 as CH3NH2 Ir(-NHNO2)=5.428 ROSYM=1 V(3)=2000. cm-1 estim Ir(NO2)=4.7846 ROSYM=2 V(3)=2800 cm-1 as in (CH3)2N-NO2 Nu=3629,3590,3540,3525,1790,1704,1660,1467, 1378,1339,1192,1107,1063,969,892,800,787,757,631,607,575,450,401,371 HF298=89.295 kJ HF0=113.75 kJ REF=Burcat G3B3 calc { HF298=1.+/-20. kJ estim. REF= Dorofeeva & Tolmach Thermochim. Acta 240, (1994),47-66; Hf298=44.77+/-12.5 kJ REF=Osmont Catoire et al Comb Flame 151,(2007),262}. Max Lst Sq Error Cp @ 6000 K 0.47% CH4N4O2 nitrogua T 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 B 104.06822 1 1.58360394E+01 1.26172479E-02-4.76894454E-06 7.91211919E-10-4.81568342E-14 2 4.15021127E+03-5.38101228E+01 1.28861534E+00 4.28324736E-02-7.12054694E-06 3 -2.97722874E-08 1.71991431E-11 8.56530472E+03 2.35165059E+01 1.07396501E+04 4 N/A CH4N4O2 NITROGUANIDINE (NH2)2C=N-NO2 SIGMA=1 STATWT=1 IA=13.7657 IB=42.1226 IC=55.7429 (Ir(NH2)=0.27642 ROSYM=1 V(3)=1980 cm-1)x2 Ir(NO2)=4.8768 ROSYM=2 V(3)=2800 cm-1 NU=3680,3670,3571,3503,1697,1665,1636,1569,1492,1307, 1307,1196,1106,1060,927,796,786,746,668,616,589,464,432,424,374 HF298=48.162 kJ HF0=73.410 kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.46% CH4N4O2 (NH2)2CNNOT 2/06C 1.H 4.N 4.O 2.G 200.000 6000.000 B 104.06822 1 1.59837788E+01 1.23302828E-02-4.56951634E-06 7.51185094E-10-4.55000302E-14 2 -7.97938365E+02-5.56640857E+01-5.73278273E-01 5.68401517E-02-4.15607096E-05 3 5.46017764E-09 4.28388883E-12 3.79145606E+03 3.00417287E+01 5.79252704E+03 4 67-56-1 CH3OH liquid METHANOL DATA TAKEN FROM TRC 12/84 TABLES. HF298=-238.398+/-0.17 kJ REF=ATcT C 2011 {HF298=57.101 kcal REF=TRC 12/84} Max Lst Sq Error Cp @ 310 K 0.04% CH3OH(L) T 2/12C 1.H 4.O 1. 0.L 175.610 390.000 C 32.04186 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.21754995E+01-4.19673868E-02 1.42400437E-04 3 -1.60999972E-07 2.14794684E-10-3.14785324E+04-4.68827360E+01-2.86725255E+04 4 67-56-1 CH4O METHANOL (CH3OH) STATWT=1. SIGMA=1. IA=.6578 IB=3.4004 IC=3.5306 Brot=28.182 ROSYM=3 V3=373.21 V6=-0.521 cm-1 NU=3681,3000,2844,1477,1455, 1345,1060,1033,2960,1477,1165 HF298=-201. KJ REF=CHEN WILHOIT & ZWOLINSKI JPCRD 6,(1977),105 {HF298=-200.70+/-0.17 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 1300 K 0.82%. CH3OH Methyl alc T06/02C 1.H 4.O 1. 0.G 200.000 6000.000 B 32.04216 1 3.52726795E+00 1.03178783E-02-3.62892944E-06 5.77448016E-10-3.42182632E-14 2 -2.60028834E+04 5.16758693E+00 5.65851051E+00-1.62983419E-02 6.91938156E-05 3 -7.58372926E-08 2.80427550E-11-2.56119736E+04-8.97330508E-01-2.41746056E+04 4 12538-91-9 CH4O+ Methanol cation CH3OH+ SIGMA=1 STATWT=2 A=4.164 B=0.878 C=0.827 Brot(OH)=28.182 ROSYM=1 V(3)=373.21 V(6)=0.521 cm-1 Nu=3503,3216,2800,2726, 1497,1305,1259,1256,1060,991,983,[273 int rotation] REF=CCCBDB.NIST.gov HF298=852.493+/-0.33 kJ REF=Ruscic ATcT D 2013 thermal electron Max Lst Sq Error Cp @ 1300 K 0.54%. CH4O+ CH3OH+ M T 3/16C 1.H 4.O 1.E -1.G 298.150 6000.000 B 32.04131 1 4.16579908E+00 9.79017388E-03-3.44780640E-06 5.49053285E-10-3.25515092E-14 2 1.00540118E+05 3.38011620E+00 3.19994402E+00 3.37708155E-03 2.19435254E-05 3 -2.80912485E-08 1.05953659E-11 1.01283234E+05 1.06592209E+01 1.02530756E+05 4 68474-04-4 CH3OH- Methanol anion SIGMA=1 STATWT=2 IA=1.0109 IB=3.3982 IC=3.7832 Brot=28.182 ROSYM=3 V(3)=373.21 V(6)=0.521 Nu=2656,2584,2576,1539,1497,1476, 1208,1194,1177.5,640.5,392 REF=Burcat G3B3 HF298=39.37+/-2.95 kJ REF=ATcT C 2011 {HF298=41.91+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.59%. CH4O- Methanol a T 7/11C 1.H 4.O 1.E 1.G 298.150 6000.000 B 32.04241 1 6.42444736E+00 8.38810904E-03-3.08576214E-06 5.05897523E-10-3.06044719E-14 2 2.07874333E+03-2.44394652E+00 5.16817547E+00 3.93139982E-03 1.57067375E-05 3 -1.95118787E-08 6.90765327E-12 2.91599580E+03 6.23255931E+00 4.73509563E+03 4 N/A CH2OH2 Methylene Oxonium Radical SIGMA=1 STATWT=1 IA=0.6832 IB=4.9299 IC=5.1244 Nu=3809,3713,2973,2905,1725,1470,1150.5,1056,660,618,375,159 REF=Burcat G3B3 HF298=149.2+/-4.1 kJ (thermal electron) REF=Ruscic ATcT 2013 {HF298=145.76+/-8 kJ (thermal electron) REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.36%. CH2OH2 Radical T11/14C 1.H 4.O 1. 0.G 200.000 6000.000 B 32.04186 1 5.57792662E+00 8.42115090E-03-2.83050351E-06 4.36196633E-10-2.52569119E-14 2 1.57627111E+04-3.33318992E+00 3.28306520E+00 1.49421106E-02-8.43408350E-06 3 7.43121550E-10 1.04529989E-12 1.63741101E+04 8.43003398E+00 1.79445331E+04 4 177788-17-9 CH2OH2+ Methylene Oxonium SIGMA=1 STATWT=2 IA=0.5896 IB=3.3779 IC=3.853 Nu=3629,3551,3375,3200,1711,1434,1290.5,935,934,717,683.5,278 REF=Burcat G3B3 HF298=825.9+/-4.5 kJ (thermal electron) REF=Ruscic ATcT D 2013 {HF298=826.7 +/-8. kJ REF=Burcat G3B3 (thermal electron); HF298=815.+/-8 kJ REF=Lias et al JPCRD 17,(1988). Suppl 1 (thermal electr)} Max Lst Sq Error Cp @ 6000 K 0.37% CH2OH2+ Oxonium T11/14C 1.H 4.O 1.E -1.G 298.150 6000.000 B 32.04131 1 5.04696028E+00 8.83268034E-03-2.96312821E-06 4.55893988E-10-2.63627238E-14 2 9.72441646E+04-1.99964848E+00 1.59132994E+00 2.00143834E-02-1.60986921E-05 3 6.60975763E-09-7.70735214E-13 9.80978732E+04 1.53918843E+01 9.93323720E+04 4 22322-29-8 CH4OS HOCH2SH Methanol-Mercaptan SIGMA=1 STATWT=1 IA=2.4441 IB=15.5802 IC=16.8486 Nu=3730,3152,3042,2686,1522,1417,1362,1212,1102,1028,794,656,435, 347,288 HF298=-42.499+/-2. kcal REF=Burcat G3B3 {HF298=-42.80 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.45%. CH4OS HOCH2SH T04/14C 1.H 4.S 1.O 1.G 200.000 6000.000 B 64.10786 1 7.06385741E+00 1.02704985E-02-3.61070457E-06 5.74558749E-10-3.40533358E-14 2 -2.43853478E+04-1.09522468E+01 2.84622663E+00 1.63525518E-02 4.47589199E-06 3 -1.83235107E-08 8.91299703E-12-2.29691686E+04 1.21193568E+01-2.13862051E+04 4 3031-73-0 CH4O2 PEROXYMETHANE (CH3OOH) SIGMA=1 STATWT=1 A=1.434544 B=0.350826 C=0.301985 Ir(CH3)=0.4282 ROSYM(CH3)=3 V(3)=1120 cm-1 Ir(OH)0.138 ROSYM(OH)=1 V(0)=780.7 V(1)=1111.1 V(2)=555.6 V(3)=52.6 cm-1. NU=3604,2957,2955,2861,1509,1453,1450, 1348,1145,1115,1003,800,415 REF=Dorofeeva et al JPCRD 30,(2001),475 HF0=-27.3+/-1. kcal HF298=-126.733 kJ REF=Matthews et al JCP 122,(2005),#221101 {HF298=-139.0+/-5 kJ HF0=-126.2 kJ REF=Dorofeeva et al JPCRD 30,(2001),475 HF298=-33.4+/-1.2 Kcal REF=Lay et. al JPC 100 (1996),8240; HF298=-127.8+/-0.9 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.37% CH4O2 A 7/05C 1.H 4.O 2. 0.G 200.000 6000.000 B 48.04126 1 7.76538058E+00 8.61499712E-03-2.98006935E-06 4.68638071E-10-2.75339255E-14 2 -1.82979984E+04-1.43992663E+01 2.90540897E+00 1.74994735E-02 5.28243630E-06 3 -2.52827275E-08 1.34368212E-11-1.68894632E+04 1.13741987E+01-1.52423685E+04 4 110596-50-1 CH4O2 Methane-diol CH2(OH)2 SIGMA=2 STATWT=1 IA=2.0199 IB=8.2310 IC=9.3085 Nu=3722.2(2),3089,3043,1556,1473,1416,1392,1221,1089,1049,1024,577.5, 418,408 HF298=-392.61+/-1. kJ REF=Ruscic ATcT D 2013 {HF298=394.58+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.46%. CH4O2 HOCH2OH T04/14C 1.H 4.O 2. 0.G 200.000 6000.000 B 48.04126 1 6.00581256E+00 1.09578849E-02-3.80235410E-06 5.99829456E-10-3.53395243E-14 2 -4.99726093E+04-7.88600388E+00 3.37360148E+00 5.10005756E-03 3.33806304E-05 3 -4.74929601E-08 1.93645039E-11-4.86625840E+04 8.74397015E+00-4.72198602E+04 4 74-93-1 CH3SH MethylMercaptan METHANETHIOL SIGMA=1 STATWT IA=0.8201 IB=6.6190 IC=6.9019 Ir(SH)=0.13994 V(3)=454.7cm-1 ROSYM=3 NU=3166),3161,3076,2682, 1517,1507,1395,1116,991,806,703 HF298=-4.882 kcal REF=Burcat G3B3 calc {HF298=-5.38+/-1 KCAL REF=C. Melius BAC/MP4 Database S6B; HF298=-5.49 kcal REF= Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 6000 K 0.51% CH3SH methyl mer T12/08C 1.H 4.S 1. 0.G 200.000 6000.000 B 48.10846 1 4.50369870E+00 9.49866516E-03-3.34303841E-06 5.31967412E-10-3.15164389E-14 2 -4.46153406E+03 1.51156041E+00 3.78634471E+00 3.77026048E-03 1.96468694E-05 3 -2.65727342E-08 1.05290360E-11-3.87921543E+03 7.09507940E+00-2.45670376E+03 4 6725-64-0 CH4S2 Methane-Dithyol HS-CH2-SH SIGMA=2 STATWT=1 IA=3.2508 IB=26.1597 IC=28.3941 Nu=3160,3099,2685.5,2660,1492,1278,1187,993,943,770,740,639,294.5, 235.5,201 HF298=5.54+/-2. kcal REF=Burcat G3B3 {HF298=4.18 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.46%. CH4S2 Me-DiThyol T11/13C 1.H 4.S 2. 0.G 200.000 6000.000 B 80.17446 1 8.06253517E+00 9.65616740E-03-3.44994519E-06 5.54768578E-10-3.31155613E-14 2 -4.69512266E+02-1.49875461E+01 3.02971685E+00 2.10123785E-02-6.65371774E-06 3 -8.36772456E-09 5.76975733E-12 1.02317339E+03 1.15470525E+01 2.78782033E+03 4 N/A CH4S3 MethaneTriThyol CH(SH)3 SIGMA=3 STATWT=1 IA=26.2037 IB=27.8662 IC=51.3400 Nu=3127,2687(2),2662,1274.5,1204,988,956,911.5,723,705,570,331,304, 277,257,226,203 HF298=13.88+/-2. kcal REF=Burcat G3B3 {HF298=12.93 kcal REF=Green RMG database 2013} Max Lst Sq Error Cp @ 6000 K 0.40% CH4S3 MeTriThyol T11/13C 1.H 4.S 3. 0.G 200.000 6000.000 B 112.24046 1 1.15319274E+01 9.37171804E-03-3.37920176E-06 5.46777795E-10-3.27810680E-14 2 2.65001775E+03-3.09254871E+01 2.38708728E+00 4.39474389E-02-5.63102616E-05 3 3.86445661E-08-1.06303903E-11 4.74575881E+03 1.40847790E+01 6.98464732E+03 4 15135-49-6 CH5+ cation SIGMA=1 STATWT=1 IA=0.6233 IB=0.7334 IC=0.7335 Nu=3081,3077, 3070,3063,3010,2950,2965,2974,2982,2983,1250,[400] REF=Jacox Webbook, [] est. Mom=G3B3 HF298=917.22+/-0.5 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.50%. CH5+ cation T 8/11C 1.H 5.E -1. 0.G 298.150 6000.000 E 17.04985 1 -1.90106175E+00 1.41543844E-02-4.65133266E-06 7.02482004E-10-3.99874550E-14 2 1.10899154E+05 3.40741885E+01 3.50015339E+00 8.21217145E-03-1.99128614E-05 3 2.79544883E-08-1.14894673E-11 1.09033116E+05 4.11526124E+00 1.10315581E+05 4 74-89-5 CH5N METHYLAMINE (CH3NH2) STATWT=1. SIGMA=1. IA=.81375 IB=3.8663 IC=3.7089 IR=0.5288 V(3)=1980. cm-1 ROSYM=3 NU=3361,2961,2820,1623,1473,1430, 1130,1044,780,3427,2985,1485,1419,1195,[266 tors] REF=Dewar & Rzepa J Mol.Struct 40,(1977),145 HF298=-20.91+/-0.5 kJ REF=Ruscic ATcT C 2011 {HF298=-4.632+/-2 kcal REF=Burcat G3B3; HF298=-5.5 kcal REF=Stull, Westrum & Sinke 1969 based on 1937 ref;} Max Lst Sq Error Cp @ 6000 K 0.57%. CH5N CH3NH2 T04/14C 1.H 5.N 1. 0.G 200.000 6000.000 B 31.05714 1 4.46959661E+00 1.21969427E-02-4.31573211E-06 6.89638406E-10-4.09907834E-14 2 -4.86166208E+03-1.73983318E+00 4.93595327E+00-1.06687240E-02 6.66595644E-05 3 -7.68165338E-08 2.88891949E-11-3.96311166E+03 1.01955189E+00-2.51488061E+03 4 34516-31-9 CH3NH2+ Methyl Amine cation SIGMA=1 STATWT=2 IA=0.7938 IB=3.5427 IC=3.8182 Ir=0.5288 ROSYM=3. V(3)=230. cm-1 Nu=3562.5,3455.5,3177,3097,2869,1655,1491.5, 1431,1360.5,1249,1076,1008,919,710.5 REF=Burcat G3B3 HF298=859.387+/-2.28 kJ REF=ATcT C 2011 {HF298=854.53+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.53%. CH3NH2+ cation T08/11C 1.H 5.N 1.E -1.G 298.150 6000.000 B 31.05659 1 3.87101480E+00 1.23547049E-02-4.28431668E-06 6.75000836E-10-3.97144643E-14 2 1.01340938E+05 4.39731049E+00 3.00222789E+00 4.89676097E-03 2.39707336E-05 3 -3.10277179E-08 1.17346848E-11 1.02091146E+05 1.13530697E+01 1.03359909E+05 4 81096-79-9 CH3NH2- Methyl Amine anion SIGMA=1 STATWT=2 IA=0.9192 IB=3.7335 IC=3.8624 Ir=0.5288 ROSYM=3. V(3)=1200. cm-1 REF=Burcat G3B3 HF298=48.65+/-3.85 kJ REF=ATcT C 2011 {HF298=52.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.73%. CH3NH2- anion T08/11C 1.H 5.N 1.E 1.G 298.150 6000.000 B 31.05769 1 5.77865270E+00 1.17677767E-02-4.33295191E-06 7.10912505E-10-4.30334838E-14 2 2.96423207E+03-7.65303782E+00 2.36080780E+00 9.21153815E-03 2.16074171E-05 3 -3.12174580E-08 1.19190515E-11 4.60308221E+03 1.31949213E+01 5.85121673E+03 4 51891-74-8 CH5N2 METHYL HYDRAZINE RADICAL CH3N*NH2 SIGMA=1 STATWT=2 IA=1.8218 IB=8.0247 IC=9.2375 Ir(CH3)=0.4776 ROSYM=3 V(3)=1283 cm-1 Ir(NH2)=0.2727 ROSYM=2 V(3)=1301 cm-1 Nu=3588,3374,3135,3009,2948,1683,1511,1508,1453,1339,1292,1116, 1072,966,742,481 HF298=50.502 kcal REF=Burcat G3B3 calc {HF298=50.72 kcal REF=Catoire & Swihart J. Prop Power 18, (2002),1242; HF298=51.43+/-1.3 kcal REF=C.MELIUS DATABASE N86A} Max Lst Sq Error Cp @ 6000 K 0.46% CH5N2 CH3N*NH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 B 45.06388 1 6.77444120E+00 1.20667340E-02-4.19822074E-06 6.63042484E-10-3.90816977E-14 2 2.24045907E+04-9.92485204E+00 3.34217170E+00 1.09604996E-02 2.39704529E-05 3 -4.06075001E-08 1.76012912E-11 2.37899807E+04 1.01530777E+01 2.54134481E+04 4 442197-99-1 CH5N2 METHENYL HYDRAZINE RADICAL CH2*NH-NH2 SIGMA=1 STATWT=2 IA=1.8334 IB=8.2204 IC=9.4246 Ir(CH2)=0.3023 ROSYM=2 V(3)=1000 cm-1 Ir(NH2)=0.2934 ROSYM=1 V(3)=1301 cm-1 Nu=3551,3514,3339,3250,3141,1714,1521,1481,1343,1263, 1254,1043,926,744,710,439 HF298=64.349 kcal REF=Burcat G3B3 calc {HF298=66.04 kcal REF=Catoire & Swihart J. Prop Power 18, (2002),1242; HF298=65. kcal est. Orlov et al J. Mol Struct 608,(2002),109} Max Lst Sq Error Cp @ 6000 K 0.39% CH5N2 CH2*NHNH2 T02/07C 1.H 5.N 2. 0.G 200.000 6000.000 B 45.06388 1 7.12771324E+00 1.14176766E-02-3.88835103E-06 6.04846934E-10-3.52612875E-14 2 2.93914777E+04-1.02379571E+01 2.31543891E+00 2.18627370E-02-3.68464024E-06 3 -1.32710393E-08 8.00412799E-12 3.07744119E+04 1.50725886E+01 3.23814892E+04 4 113-00-8 CH5N3 GUANIDINE (NH2)2C=NH SIGMA=1 STATWT=1 IA=8.0205 IB=8.2786 IC=16.0571 (Ir=0.2849 ROSYM=1 V(3)=1980 cm-1)x2 NU=3642,3638,3536,3531,3466,1767,1673, 1657,1470,1211,1154,1116,945,836,794,688,599,543,478 HF298=27.932 kJ HF0=48.939 kJ REF=Burcat G3B3 {HF298=15.+/-10. kJ REF= Dorofeeva & Tolmach Thermochim. Acta 240, (1994),47-66.} Max Lst Sq Error Cp @ 6000 K 0.37% CH5N3 guanidin T 2/06C 1.H 5.N 3. 0.G 200.000 6000.000 B 59.07062 1 9.95417768E+00 1.16167080E-02-3.98186807E-06 6.23233200E-10-3.65275375E-14 2 -8.76305679E+02-2.60115388E+01 3.95238748E-01 3.30448547E-02-8.09863915E-06 3 -1.90812241E-08 1.19154931E-11 1.87652713E+03 2.42296582E+01 3.35947446E+03 4 323194-33-8 CH5O+ CH3-OH2+ OXONIUM Rydberg cation (Protonated Methanol) SIGMA=1 STATWT=1 IA=0.8108 IB=4.0126 IC=4.1771 Nu=3669,3586,3258,3250,3124,1713, 1496,5(2),1475,1290,1169,941,812,727,251 HF298=583.706+/-8 kJ REF=Burcat G3B3 (thermal electron) {HF298=140.0 kcal REF=Brown & Eraslan C&F 73(1),(1988),1 estim. (convention?) HF298=573 kJ (thermal electron) REF=Lias et al JPCRD 17, (1988),Suppl 1} Max Lst Sq Error Cp @ 6000 K 0.48%. CH5O+ CH3OH2+ T11/14C 1.H 5.O 1.E -1.G 298.150 6000.000 C 33.04925 1 4.12018251E+00 1.23179143E-02-4.21315216E-06 6.57462537E-10-3.84191498E-14 2 6.81422088E+04 1.71193370E+00 2.63252920E+00 9.23812483E-03 1.43800480E-05 3 -2.22087922E-08 8.80207817E-12 6.89204876E+04 1.11834286E+01 7.02032952E+04 4 20502-79-8 CH5OP Phosphinous methyl ester CH3-O-PH2 SIGMA=1 STATWT=1 IA=2.2791 IB=14.5063 IC=15.5893 Ir(CH3)=0.50617 ROSYM=3 V(3)=1400 cm-1 Nu=3134,3074, 3017,2404,2311,1534.5,1522,1505,1214,1189,1158,1124,933,905,723,324,143,[108.5 internal rotation] HF298=-40.26+/-2. kcal REF=Burcat G3B3 {HF298=183.0 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 6000 K 0.55%. CH5OP CH3OPH2 T 8/16C 1.H 5.P 1.O 1.G 200.000 6000.000 B 64.02356 1 7.59016406E+00 1.24928602E-02-4.51504832E-06 7.31775476E-10-4.39251946E-14 2 -2.36968991E+04-1.39163733E+01 4.64393661E+00 3.98838679E-03 4.23029958E-05 3 -5.80596550E-08 2.33801621E-11-2.20914095E+04 5.27201802E+00-2.02595030E+04 4 N/A CH5OP+ Phosphinous methyl ester cation CH3-O-PH2+ SIGMA=1 STATWT=2 IA=1.943 IB=14.9989 IC=16.0905 Ir(CH3)=0.50617 ROSYM=3 V(3)=1200. cm-1 Nu=3212, 3196,3090,2541,2447,1510,1486,1477,1186,1156,1068,1057,846,772,735.5,262,228, [96.8 internal rotation] HF298=696.657+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.52%. WARNING! The electron is not listed on line # 1. For the correct formula reading use the 9 term polynomial (in NEWNASA file) or the enhanced CHEMKIN format listed in the THERM.DAT file. CH5OP+ CH3OPH2+ T 8/16C 1.H 5.P 1.O 1.G 298.150 6000.000 B 64.02301 1 7.71257758E+00 1.21704205E-02-4.34862993E-06 6.99392735E-10-4.17552404E-14 2 8.04355700E+04-1.44090912E+01 1.83616757E+00 2.71609601E-02-1.68169837E-05 3 3.23413198E-09 7.77729752E-13 8.21752464E+04 1.63775640E+01 8.37881006E+04 4 N/A CH5OP- Phosphinous methyl ester anion CH3-O-PH2- SIGMA=1 STATWT=2 IA=2.8420 IB=22.4208 IC=24.0653 Ir(CH3)=0.50617 ROSYM=3 V(3)=680. cm-1 Nu=2757,2736,2701.5,2344,2311.5,1534,1494,1481,1200,1180,1148,1115,500,310,211, 139,94.51,[49.6 internal rotation] HF298=-84.96+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.60%. WARNING! The electron is not listed on line # 1. For the correct formula reading use the 9 term polynomial (in NEWNASA file) or the enhanced CHEMKIN format listed in the THERM.DAT file. CH5OP- CH3OPH2+ T 8/16C 1.H 5.P 1.O 1.G 298.150 6000.000 B 64.02411 1 8.09602746E+00 1.22853546E-02-4.49493896E-06 7.34236826E-10-4.43044983E-14 2 -1.35999661E+04-1.23176399E+01 7.66848678E+00 2.60834167E-03 2.37874733E-05 3 -2.61182573E-08 8.63033090E-12-1.27831933E+04-7.04631426E+00-1.02182811E+04 4 593-54-4 CH5P MethylPhosphine CH3-PH2 SIGMA=1 STATWT=1 IA=1.72457 IB=7.2457 IC=7.3139 Ir(CH3)=0.48591 ROSYM=3 V(3)=2100. cm-1 est Nu=3152,3141,3065,2398, 2389,1510,1508,1363,1144,1051,1015,747,705,670,[233 internal rotation] HF298=-3.371+/-2. kcal REF=Burcat G3B3 {HF298=-19.5 kJ REF=Dorofeeva & Moiseeva JPC A 11(28),(2006),8925} Max Lst Sq Error Cp @ 6000 K 0.56%. CH3PH2 MePhosphineT 6/16C 1.H 5.P 1. 0.G 200.000 6000.000 B 48.02416 1 6.27158781E+00 1.09715053E-02-3.96338638E-06 6.42232091E-10-3.85468384E-14 2 -4.61029102E+03-9.19642016E+00 2.74819366E+00 8.84571362E-03 2.55705171E-05 3 -3.99162664E-08 1.66352340E-11-3.06376707E+03 1.18522186E+01-1.69634338E+03 4 91391-14-9 CH5P+ Methyl Phosphine cation CH3PH2+ SIGMA=1 STATWT=2 IA=1.0724 IB=6.8408 IC=7.1863 Ir(CH3)=0.54 ROSYM=3 V(3)=2500. cm-1 Nu=3175,3132.5,3027,2575, 2527,1454,1429,1355,1081,1017,934,709,601,577 HF298=863.971+/-8. kJ REF=Burcat G3B3 Thermal Electron Max Lst Sq Error Cp @ 1300 K 0.60% CH5P+ CH3PH2+ T 7/16P 1.H 5.C 1.E -1.G 298.150 6000.000 B 48.02361 1 6.47668922E+00 1.08676447E-02-3.94267649E-06 6.40551635E-10-3.85114015E-14 2 1.00991013E+05-9.64265226E+00 9.29459282E-01 2.51368097E-02-1.70222557E-05 3 5.34284438E-09-3.83159986E-13 1.02656877E+05 1.94656105E+01 1.03911235E+05 4 108508-33-4 CH5P- Methyl Phosphine anion CH3PH2- SIGMA=3 STATWT=2 IA=1.38 IB=7.1859 IC=7.8809 Nu=3066,3031,2967,1517,1497,1420,1300,1049,1016,943,801,713,622,613, 221 HF298=137.615+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.56%. CH5P- CH3PH2- T03/16C 1.H 5.P 1.E 1.G 298.150 6000.000 B 48.02471 1 7.77064639E+00 1.01552599E-02-3.68827343E-06 5.99871682E-10-3.60993690E-14 2 1.31448389E+04-1.76397232E+01 2.73661605E-01 2.92895667E-02-1.88285745E-05 3 2.44642572E-09 1.62032561E-12 1.53285138E+04 2.15538325E+01 1.65511858E+04 4 17000-00-9 CH6N+ CH3-NH3+ SIGMA=1 STATWT=1 IA=0.9974 IB=IC=4.2263 Ir=0.5288 ROSYM=3 V(3)=1230. cm-1 est Nu=3479(2),3393,3222(2),3116,1704(2),1563,1518.5(2),1476, 1286(2),924,920.8(2) REF=Burcat G3B3 HF298=615.9+/-2.44 kJ REF=ATcT C 2011 {HF298=612.63+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.54% CH6N+ CH3NH3+ T08/11C 1.H 6.N 1.E -1.G 298.150 6000.000 B 32.06453 1 3.26633235E+00 1.52709521E-02-5.26431868E-06 8.25918552E-10-4.84458874E-14 2 7.21052263E+04 5.80724186E+00 3.18516763E+00 3.38931813E-03 3.16112649E-05 3 -3.81048686E-08 1.39695564E-11 7.27644432E+04 9.28417854E+00 7.40753213E+04 4 60-34-4 CH6N2 METHYLHYDRAZINE CH3-NH-NH2 SIGMA=1 STATWT=1 IA=2.2902 IB=8.6563 IC=9.9766 Ir(CH3)=0.48591 V(3)=1283 cm-1 ROSYM=3 Ir(NH2)=0.31424 V(3)=1301 cm-1 ROSYM=2 NU=3366,3358,3314,2967,2951,2850,2784,1597,1479,1465,1449,1282,1210,1118,1124, 1108,968,888,777,425 REF=Durig,Harris & Wertz J. Chem. Phys 50, (1969), 1449 HF298=26.15 kcal HF0=31.12 kcal REF=Burcat G3B3 calc {HF298=22.6 kcal REF=NIST 1991; HF298=66.04 kcal (G2) REF=Catoire & Swihart J. Prop Power 18,(2002),1242} Max Lst Sq Error Cp @ 200 K 0.69% CH3-NH-NH2 A10/04C 1.H 6.N 2. 0.G 200.000 6000.000 B 46.07182 1 6.63737309E+00 1.56702023E-02-5.47121574E-06 8.65945432E-10-5.11109616E-14 2 9.95613633E+03-1.05806558E+01 3.36546357E+00 9.16487019E-03 4.07415430E-05 3 -6.18270852E-08 2.62064026E-11 1.14982139E+04 9.75314576E+00 1.31591158E+04 4 56898-76-1 CH6P Phosphoranyl Methyl CH3PH3 SIGMA=3 STATWT=2 IA=1.2046 IB=8.8889 IC=8.9947 Nu=3177,3161,3054,2463,2447,1651,1491,1475,1229,1190,1149, 998,857,839,546,479,355,189 HF298=174.590+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.57%. CH6P MethylPhos T 7/16C 1.H 6.P 1. 0.G 200.000 6000.000 B 49.03210 1 7.14604732E+00 1.32628455E-02-4.77498077E-06 7.71908796E-10-4.62505800E-14 2 1.77013014E+04-1.38680464E+01 3.08027315E+00 1.46302549E-02 1.56538361E-05 3 -2.97108466E-08 1.27060527E-11 1.93439935E+04 9.60835141E+00 2.09982308E+04 4 N/A CH6P+ Phosphoranyl Methyl cation CH3PH3+ SIGMA=3 STATWT=2 IA=1.3804 IB=7.3384 IC=7.3385 Nu=3171.7(2),3076,2603(2),2568,1470.3(2),1383,1121(2), 1051,1012(2),718.5,598.3(2),220 HF298=672.499+/-8. kJ Thermal Electron REF=Burcat G3B3 {HF298=664 kJ Thermal estim. REF=Lias et al JPCRD 1988 Suppl 1} Max Lst Sq Error Cp @ 1300 K 0.62%. CH6P+ CH3PH3+ T 7/16C 1.H 6.P 1.E -1.G 298.150 6000.000 B 49.03155 1 5.81096215E+00 1.43039203E-02-5.11244851E-06 8.22263765E-10-4.90875455E-14 2 7.79990661E+04-7.40370179E+00 7.03498341E-01 2.54163475E-02-1.08707104E-05 3 -1.62396992E-09 2.15044453E-12 7.96413889E+04 1.99096402E+01 8.08825776E+04 4 N/A CH6P- Phosphoranyl Methyl anion CH3PH3- SIGMA=3 STATWT=1 IA=1.2162 IB=10.1987 IC=10.35515 Nu=2998,2984,2910,2307,2258,1498.5(2),1281,1240,1182, 1117,827,837,679,436,432,298,179 HF298=94.080+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.61% CH6P- MethylPhos T 7/16C 1.H 6.P 1.E 1.G 298.150 6000.000 B 49.03265 1 7.91077678E+00 1.27978611E-02-4.65830301E-06 7.58523405E-10-4.56764561E-14 2 7.78296152E+03-1.74708725E+01 2.34184237E+00 2.41029932E-02-9.13154146E-06 3 -3.00324172E-09 2.45312937E-12 9.63108945E+03 1.25586709E+01 1.13151587E+04 4 5518-61-6 CH6P2 MethyleneBisPhosphine H2P-CH2-PH2 SIGMA=2 STATWT=1 IA=3.9257 IB=28.4440 IC=30.6342 Nu=3134,3077,2403.5(2),2387(2),1477,1201,1142.5,1135, 976,940,818,794,708,646,582,202,177,111.2 HF298=39.108+/-8. kJ REF=Burcat G3B3 {HF298=31.1 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 6000. K 0.55%. CH6P2 H2P-CH2-P2 T 8/16C 1.H 6.P 2. 0.G 200.000 6000.000 B 80.00586 1 9.56257609E+00 1.40400308E-02-5.11479775E-06 8.33341476E-10-5.02026910E-14 2 4.80967862E+02-2.37752783E+01 3.11159911E+00 2.11823985E-02 1.39740544E-05 3 -3.55562802E-08 1.65591762E-11 2.77333995E+03 1.20772275E+01 4.70356618E+03 4 N/A CH6P2+ MethyleneBisPhospine cation H2P-CH2-PH2+ SIGMA=2 STATWT=2 IA=3.1833 IB=31.3343 IC=32.8392 Nu=3145,2985,2510(2),2475.4(2),1377.5,1225,1122,1083, 928,925,871,806,742,622,545,284,260.5,157,118.4 HF298=940.83+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.53%. CH6P2+ H2P-CH2-P2T 8/16C 1.H 6.P 2.E -1.G 298.150 6000.000 B 80.00531 1 1.00631111E+01 1.34595376E-02-4.87296134E-06 7.90573750E-10-4.74831525E-14 2 1.08942644E+05-2.49040044E+01 8.40946838E-01 4.50863215E-02-5.02389313E-05 3 3.27342487E-08-9.02980775E-12 1.11283953E+05 2.14543402E+01 1.13155195E+05 4 1631-78-3 CH6Sn Methyl Stanum TriHydrid CH3SnH3 SIGMA(external)=3 STATWT=1 IA=1.82075 IB=IC=12.3944 Ir=0.3706 ROSYM=3 V(3)=182 cm-1 Nu=2945.4(2),2870,1792.5, 1780(2),1438(2),1250,778(2),710(2),685,480.5,395(2) HF298=118.407 +/-4.2 kJ HF0=136.091 kJ REF=Allendorf & Melius JPC A 109,(2005),4939 Max Lst Sq Error Cp @ 1300 K 0.59%. CH3SnH3 A 6/05SN 1.C 1.H 6. 0.G 200.000 6000.000 B 136.76834 1 8.60498921E+00 1.18186923E-02-4.32757434E-06 7.07531801E-10-4.27280043E-14 2 1.05182949E+04-1.95089930E+01 1.58461850E+00 3.06017263E-02-2.34105881E-05 3 9.64970928E-09-1.66455492E-12 1.25969742E+04 1.71692137E+01 1.42410316E+04 4 3889-78-9 CI Carbon Iodide From original Tables of Gurvich 91 HF298=570.2 kJ Max Lst Sq Error Cp & 700 K 0.29% @ 1300 K 0.20 % CI tpis91C 1.I 1. 0. 0.G 200.000 3500.000 D 138.91517 1 4.92870767E+00-5.95689989E-04 3.82015067E-07-8.13025074E-11 5.19718083E-15 2 6.70963533E+04 1.00832880E+00 1.89138597E+00 1.67385777E-02-3.68507630E-05 3 3.50615838E-08-1.22018570E-11 6.75331565E+04 1.46089933E+01 6.85790039E+04 4 4371-79-3 CI2 DiIodoCarbene Biradical SIGMA=2 STATWT=1 IAIBIC=47000. E-117 T0=0. Nu=580,500,150 T0=10000. SIGMA=2 STATWT=3 T0=14000. SIGMA=2 STATWT=1 HF0=470+/-60 kJ HF298=468.39 kJ REF=Gurvich 1991 Max Lst Sq Error Cp @ 1300 k 0.51% CI2 tpis91C 1.I 2. 0. 0.G 200.000 5000.000 D 265.81964 1 7.37557772E+00-1.01302226E-03 6.33000504E-07-1.07073499E-10 5.53295734E-15 2 5.39794924E+04-5.59834910E+00 3.18998408E+00 1.75119306E-02-3.37420793E-05 3 2.99970313E-08-1.00628512E-11 5.48486202E+04 1.44596890E+01 5.63344843E+04 4 4471-20-9 CI3 TriIodoMethyl Radical SIGMA=3 STATWT=2 IAIBIC=45.E+05 Nu=100,150,420, 693 HF298=410.+/-60. kJ REF=Gurvich 1991 {HF298=369.1 kJ REF=Marshall Srinivas & Schwartz JPCA 109,(2005),6371} Max Lst Sq Error @ 1200 K 0.13%. CI3 g 9/99C 1.I 3. 0. 0.G 200.000 6000.000 B 392.72411 1 9.34461551E+00 6.84913377E-04-2.71460118E-07 4.67013989E-11-2.91978496E-15 2 4.58465301E+04-1.04170274E+01 4.46087420E+00 2.28357273E-02-4.03903813E-05 3 3.36190121E-08-1.07233819E-11 4.67788529E+04 1.27166544E+01 4.88283676E+04 4 507-25-5 CI4 TetraIodoMethane SIGMA=12 STATWT=1 IA=IB=IC=256.1162 Nu=178,90(2), 555(3),125(3) HF298=336.09+/-1.32 kJ REF=ATcT C 2011 {HF298=335.6+/-1.32 kJ REF=Ruscic ATcT D; HF298=260.41 kJ HF0=265.53 kJ REF=Kudchadker JPCRD 4 (1975),457; HF298=321.3 kJ REF=Marshall Srinivas & Schwartz JPC A 109, (2005),6371} Max Lst Sq Error Cp @ 700 K 0.17%. CI4 T 6/11C 1.I 4. 0. 0.G 200.000 6000.000 B 519.62858 1 1.23995148E+01 6.31312113E-04-2.51112588E-07 4.33028327E-11-2.71172423E-15 2 3.65457946E+04-2.41335716E+01 6.28824380E+00 3.15849627E-02-6.20355760E-05 3 5.59794766E-08-1.89968017E-11 3.75898359E+04 4.12330502E+00 4.04221055E+04 4 506-78-5 ICN Cyanogen Iodide Calculated from JANAF 69 Table. HF298=222.1+/-1. kJ REF=ATcT C 2011 {HF298=225.9+/-6.3 kJ REF=JANAF 69} Max Lst Sq Error Cp @ 400 K 0.43% ICN T 8/11I 1.C 1.N 1. 0.G 200.000 6000.000 B 152.92191 1 5.71312490E+00 1.72725830E-03-6.60162635E-07 1.11465418E-10-6.88391480E-15 2 2.48782548E+04-2.23006864E+00 2.77444664E+00 1.90565538E-02-4.01281096E-05 3 3.95415032E-08-1.43595920E-11 2.53212998E+04 1.09191106E+01 2.67123378E+04 4 2074-87-5 CN CYANID RADICAL REF=TSIV T0=0 WE=2068.435 WEXE=12.9765 WEYE=-3.082E-2 WEZE=-1.228E-3 BE=1.89931 ALFAB1=1.72786E-2 ALFAB2=-4.74E-5 ALFAB3=-4.512E-7 ALFAB4=3.533E-10 ALFAB5=-7.87E-12 DE=6.3782E-6 BETA1=-4.39E-8 BETA2=-9.65E-9 BETA3=-6.9E-10 T0=9240.041 WE=1813.474 WEXE=12.8272 WEYE=5.61E-3 WEZE=4.192E-4 BE=1.71547 ALFAB1=1.73452E-2 ALFAB2= 9.583E-6 ALFAB3=2.756E-6 ALFAB4=4.323E-8 ALFAB5=3.324E-9 ALFAB6=1.6E-10 ALFAB7=-3E-12 DE=6.1534E-6 BETA1=-0.781E-8 BETA2=6.83E-10 BETA3=-1.164E-10 T0=25752. WE=2163.9 WEXE=20.2 BE=1.985 ALFAB1=2.3E-2 DE=6.543 BETA1=8.7E-8 REF Gurvich 1991 HF298=438.68+/-2 kJ HF0=435.4 kJ REF=Huang, Barts & Halpern J.Phys.Chem. 96, (1992), 425. {HF298=439.97+/-0.14 REF=ATcT C 2011} Max Lst Sq Error Cp @ 1300 K 0.51% CN Cyanogen IU8/03C 1.N 1. 0. 0.G 200.000 6000.000 B 26.01744 1 3.39912850E+00 7.46548662E-04-1.41493852E-07 1.86747736E-11-1.26032540E-15 2 5.16569715E+04 4.67148681E+00 3.61256069E+00-9.53015737E-04 2.13757271E-06 3 -3.05001808E-10-4.70518097E-13 5.17084034E+04 3.98238722E+00 5.27611901E+04 4 12539-57-0 CN+ Calculated from Gurvich's Tables HF298=1788.9+/- 1.5 kJ REF=ATcT C 2011 {HF298=1798.891 kJ REF=B.McBride NASA TP-2002-211556} Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K ***1.05%*** CN+ T 6/11C 1.N 1.E -1. 0.G 298.150 6000.000 A 26.01689 1 7.29015452E+00-2.46334053E-03 9.03609937E-07-1.35972175E-10 7.33718366E-15 2 2.12184992E+05-1.91342672E+01 6.92816837E+00-2.81495563E-02 7.58520499E-05 3 -7.24183046E-08 2.33894316E-11 2.13801437E+05-1.01731725E+01 2.15153990E+05 4 57-12-5 CN- Ion calculated from Gurvich's Tables. HF298=61.06+/-1. kJ REF=ATcT C 2011 {HF298=63.89 kJ REF=B.McBride NASA TP-2002-211556} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.29% CN- T 6/11C 1.N 1.E 1. 0.G 298.150 6000.000 A 26.01799 1 3.09064443E+00 1.33127228E-03-4.84039213E-07 7.96622622E-11-4.82106621E-15 2 6.34965397E+03 5.63065348E+00 3.82012586E+00-2.48636604E-03 6.05687292E-06 3 -4.54037640E-09 1.16246236E-12 6.27024063E+03 2.38694856E+00 7.34378815E+03 4 82267-15-0 CNO SIGMA=1 STATWT=2 IB=6.8324 Nu=1955,1208,409,308 REF=Burcat G3B3 HF298=390.02+/-1.60 kJ REF=ATcT C 2011 {HF298=387.41+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.39% CNO T 8/11C 1.N 1.O 1. 0.G 200.000 6000.000 B 42.01684 1 5.33613774E+00 2.11235559E-03-8.03844696E-07 1.34732128E-10-8.27526871E-15 2 4.50591489E+04-3.58481550E+00 3.24202666E+00 9.60220523E-03-1.36429297E-05 3 1.18397251E-08-4.26992179E-12 4.56141112E+04 6.97423157E+00 4.69083566E+04 4 67197-19-7 CNO+ Methyliumylidene Nitroso (CyanatoFulminato Radical cation) SIGMA=1 STATWT=1 IA=2.0921 IB=6.9023 IC=6.9232 Nu=1884,1133, 125.5 REF=Burcat G3B3 HF298=1517.94+/-2.1 kJ REF=Ruscic ATcT D 2013 (thermal Electron) {HF298=1581.9+/-8. kJ ?? REF=Burcat G3B3 thermal electron} Max Lst Sq Error Cp @ 1300 K 0.33%. CNO+ CyanatoFulm T 5/15C 1.N 1.O 1.E -1.G 298.150 6000.000 C 42.01629 1 5.11235911E+00 1.84148515E-03-7.00353622E-07 1.17329452E-10-7.20365418E-15 2 1.80823481E+05 1.11815386E+00 4.90537960E+00-1.42640013E-03 9.93972815E-06 3 -1.08242704E-08 3.76917921E-12 1.81097833E+05 3.19886632E+00 1.82565178E+05 4 28269-67-2 CNO- Fulminate anion SIGMA=1 STATWE=1 IB=6.9969 Nu=2125,1220,511.7(2) REF=Burcat G3B3 HF298=53.39+/-1.95 kJ REF=Ruscic ATcT D 2013 {HF298=53.39 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.38%. CNO- Fulminate T 2/14C 1.N 1.O 1.E 1.G 298.150 6000.000 B 42.01739 1 5.08273329E+00 2.33665197E-03-8.84036506E-07 1.47626250E-10-9.04472170E-15 2 4.61615201E+03-3.45452245E+00 2.64569356E+00 1.01660193E-02-1.15772759E-05 3 7.62456948E-09-2.18507611E-12 5.26889170E+03 8.94889749E+00 6.42130444E+03 4 22400-26-6 NCO SIGMA=1 STATWT=2 B0=0.390 NU=1363,534(2),218 T0=95.589 SIGMA=1 STATWT=2 B0=0.39 NU=1267,534(2),1921 T0=22754.02 STATWT=2 B0=0.402 Nu=2338,681(2), 1289 T0=31751.1 STATWT=4 B0=0.356 Nu=2303,681(2),1047 REF=Jacox JPCRD 27, (1998),115 HF0=30.49+/-1 kcal REF=Allen & Schaefer JCP,120,(2004).11586. {HF298=31.5 kcal REF= East & Allen J.Phys.Chem. 99,(1993),4638; HF298=127.36 +/-0.4 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 1300 K 0.42 CNO (NCO) A 5/05N 1.C 1.O 1. 0.G 200.000 6000.000 A 42.01684 1 5.08064474E+00 2.37443587E-03-9.07098904E-07 1.52286713E-10-9.31009234E-15 2 1.35781204E+04-2.15734434E+00 2.77405177E+00 9.24523481E-03-9.91773586E-06 3 6.68461303E-09-2.09520542E-12 1.42369570E+04 9.75458670E+00 1.53995606E+04 4 17247-99-3 NCO+ cation SIGMA=1 STATWT=1 IB=7.424 Nu=2004,1151.5,490,327 REF=Burcat G3B3 HF298=1268.52+/-0.58 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.36% NCO+ T 8/11C 1.N 1.O 1.E -1.G 298.150 6000.000 B 42.01629 1 5.31914839E+00 2.12339993E-03-8.06846506E-07 1.35110167E-10-8.29343224E-15 2 1.50710545E+05-4.29849269E+00 3.29513288E+00 7.89741971E-03-7.53465312E-06 3 4.17945164E-09-1.07483256E-12 1.51292375E+05 6.19131561E+00 1.52567018E+05 4 71000-82-3 NCO- anion SIGMA=1 STATWT=1 IB=7.3426 Nu=2256,1262,609(2) REF=Burcat G3B3 HF298=-227.578+/-0.56 kJ REF=ATcT C 2011 {HF298=-225.8+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.41%. NCO- T 8/11C 1.N 1.O 1.E 1.G 298.150 6000.000 B 42.01739 1 4.85762244E+00 2.53236918E-03-9.53086993E-07 1.58621768E-10-9.69612960E-15 2 -2.91260984E+04-2.39972558E+00 2.20566671E+00 1.12143926E-02-1.29296207E-05 3 8.48642289E-09-2.39103124E-12-2.84286597E+04 1.10449791E+01-2.73711860E+04 4 228850-18-8 C(NO) cyclo radical SIGMA=1 STATWT=2 IA=1.9035 IB=2.5928 IC=4.4963 Nu=564,960,1477 REF=Burcat G3B3 HF298=451.47+/-1.64 kJ REF=ATcT C 2011 {HF298=450.+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.30%. C(NO) cyclo T 8/12C 1.N 1.O 1. 0.G 200.000 6000.000 B 42.01684 1 5.44275819E+00 1.57049324E-03-6.09403011E-07 1.03421737E-10-6.40607256E-15 2 5.23840808E+04-2.18173821E+00 3.35124521E+00 4.62451721E-03 3.17563345E-06 3 -8.80253417E-09 4.15200239E-12 5.30817102E+04 9.24842929E+00 5.42990507E+04 4 N/A C(NO)+ cyclo radical cation SIGMA=1 STATWT=1 IA=1.9845 IB=2.4288 IC=4.4133 Nu=1492.5,964,746 REF=Burcat G3B3 HF298=1573.6+/-2.74 kJ REF=ATcT C 2011 {HF298=1571.5+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.36 C(NO)+ cy T 9/11C 1.N 1.O 1.E -1.G 298.150 6000.000 B 42.01629 1 5.29762546E+00 1.71699000E-03-6.66220563E-07 1.13057790E-10-7.00252953E-15 2 1.87364196E+05-2.28306912E+00 2.75095011E+00 7.28394171E-03-2.75184308E-06 3 -2.57901821E-09 1.75041964E-12 1.88144138E+05 1.12426037E+01 1.89259499E+05 4 28269-68-3 C(NO)- cyclo radical anion SIGMA=1 STATWT=1 IA=1.6444 IB=3.4330 IC=5.0774 Nu=1685,750,496 REF=Burcat G3B3 HF298=444.38+/-2.71 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.30%. C(NO)- cy T 9/11C 1.N 1.O 1.E 1.G 298.150 6000.000 B 42.01739 1 5.45286905E+00 1.53855401E-03-5.92125096E-07 9.99714873E-11-6.17093339E-15 2 5.15795104E+04-2.53697202E+00 3.06522131E+00 9.19970094E-03-1.06439351E-05 3 6.62437595E-09-1.75226457E-12 5.22053056E+04 9.58279429E+00 5.34463246E+04 4 2468-81-7 CNN SIGMA=1 STATWT=3 B0=0.414 NU=1235,396(2),1419 T0=23850. SIGMA=1 STATWT=6 B0=0.425 V1=1325,1807,525(2) T0=39950 SIGMA=1 STATWT=3 B0=0.425 Nu=1450,525(2),1807 REF=Jacox & Gurvich 91 HF298=573.47+/-3. kJ REF=ATcT C {REF=Gurvich 91 HF298=632.83+/-100. kJ} Max Lst Sq Error Cp @ 1300 K 0.35% CNN T 8/11C 1.N 2. 0. 0.G 200.000 6000.000 B 40.02418 1 5.72167248E+00 1.80419618E-03-7.05032324E-07 1.20228712E-10-7.39252170E-15 2 6.69574592E+04-5.69345952E+00 3.07913306E+00 8.94074202E-03-7.89902287E-06 3 3.51606879E-09-7.03248477E-13 6.77199337E+04 8.06302282E+00 6.89721944E+04 4 76619-90-4 or 307495-90-5 CNN+ SIGMA=1 STATWT=2 IB=6.6945 NU=1856.5,831,316,197 REF=Burcat G3B3 HF298=1644.52+/-5.95 kJ REF=ATcT C 2011 {HF298=1639.32+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.28% CNN+ T 8/11C 1.N 2.E -1. 0.G 298.150 6000.000 B 40.02363 1 5.81245858E+00 1.65326277E-03-6.30558587E-07 1.05844848E-10-6.50773830E-15 2 1.95836054E+05-5.55193676E+00 3.93137936E+00 7.58730192E-03-8.55735429E-06 3 5.55474083E-09-1.58156794E-12 1.96345167E+05 4.04892326E+00 1.97789166E+05 4 53590-27-5 or 205498-92-6 CNN- SIGMA=1 STATWT=2 IB=6.5769 Nu=1735,1220,580,478 REF=Burcat G3B3 HF298=295.66+/-3.15 kJ REF=ATcT C 2011 {HF298=400.98+/-3.15 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.39%. CNN- T 8/11C 1.N 2.E 1. 0.G 298.150 6000.000 B 40.02473 1 5.34190793E+00 2.14752736E-03-8.26759841E-07 1.39610223E-10-8.61856738E-15 2 3.36334179E+04-5.15905498E+00 2.65805368E+00 9.15272248E-03-7.20602450E-06 3 2.34344158E-09-1.54526131E-13 3.44193199E+04 8.86665706E+00 3.55595218E+04 4 2669-76-3 CN2 NCN SIGMA=2 STATWT=3 B0=.397 NU=1197,437(2),1466.5 T0=30383.74 STATWT=6 B0=0.396 NU=1254,534(2),1466 REF=JACOX JPCRD (1998) & GURVICH 91 HF298=445.73+/-1.7 kJ REF=ATcT C 2011 {HF298=457.8+/-2.0 kJ REF=ATcT D 2012 E.Goos et al Proc Comb Symp 2012; HF0=500.+/-25 kJ REF=Gurvich 1991} Max Lst Sq Error Cp @ 1300 K 0.36%. NCN MethaneTetr T 5/14C 1.N 2. 0. 0.G 200.000 6000.000 B 40.02418 1 5.68744173E+00 1.82662756E-03-7.07546249E-07 1.19515592E-10-7.31827071E-15 2 5.15901177E+04-6.31954433E+00 2.79807977E+00 1.00008683E-02-9.59229469E-06 3 4.75546842E-09-1.04340146E-12 5.24021705E+04 8.62129767E+00 5.36050832E+04 4 316122-03-9 NCN+ cation SIGMA=2 STATWT=2 B0=0.392957 Nu=1849,1268,351,227 REF=Burcat G3B3 HF298=1668.52+/-5.86 kJ REF=ATcT C 2011 Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.35%. NCN+ T 7/11C 1.N 2.E -1. 0.G 298.150 6000.000 B 40.02363 1 5.42255792E+00 2.03889903E-03-7.78367568E-07 1.30724807E-10-8.04001989E-15 2 1.98801459E+05-4.40261129E+00 4.44041519E+00 2.19977926E-03 3.66592017E-06 3 -5.57558928E-09 2.07524883E-12 1.99231654E+05 1.38004873E+00 2.00675686E+05 4 19975-32-7 NCN- anion SIGMA=2 STATWT=2 B0=0.3917925 Nu=1728,1278,605,531 REF=Burcat G3B3 HF298=199.52+/-1.75 kJ REF=ATcT C 2011 Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.41% NCN- T 7/11C 1.N 2.E 1. 0.G 298.150 6000.000 B 40.02473 1 5.25117609E+00 2.23840113E-03-8.61865162E-07 1.45550136E-10-8.98571660E-15 2 2.20841165E+04-4.69833360E+00 2.55466200E+00 8.98219420E-03-6.37828482E-06 3 1.43714637E-09 1.68558728E-13 2.28891326E+04 9.46802441E+00 2.39966035E+04 4 253308-70-2 C(NN) Cyclo SIGMA=2 STATWT=1 IA=1.9163 IB=2.1406 IC=4.0568 Nu=1002,1140, 1613.5 REF=Burcat G3B3 HF298=580.58+/-4.31 kJ REF=ATcT C 2011 {HF298=581.19 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.38%. C(NN) Cyclo T 8/12C 1.N 2. 0. 0.G 200.000 6000.000 B 40.02418 1 4.85658250E+00 2.14410586E-03-8.27860496E-07 1.40042107E-10-8.65506942E-15 2 6.80219682E+04-9.34890220E-01 4.28485802E+00-5.60170106E-03 2.82249254E-05 3 -3.34615361E-08 1.28576687E-11 6.86094640E+04 4.21780168E+00 6.98273260E+04 4 N/A *C(O)N3 Formil Azide Radical SIGMA=1 STATWT=2 IA=4.6661 IB=20.4976 IC=25.1637 Nu=2270,1885,1140,918,812,576,453,239,154 REF=Burcat G3B3 HF298=352.1+/-3.3 kJ REF=Maroshkin & Dorofeeva Comp Theor. Chem 991,(2012),182 {HF298=360.0+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.42%. CON3 Radical T 1/13C 1.O 1.N 3. 0.G 200.000 6000.000 B 70.03032 1 8.48005917E+00 4.37740666E-03-1.65815141E-06 2.77125147E-10-1.69886722E-14 2 3.92373737E+04-1.48191832E+01 3.12286635E+00 2.16723065E-02-2.46111519E-05 3 1.53310515E-08-4.05562165E-12 4.06423617E+04 1.23602769E+01 4.23476549E+04 4 509-14-8 C(NO2)4 Tetra-Nitro-Metane SYMNO = 4 Ia = 81.178919 Ib = 109.0935512 Ic = 119.96637 (Ir(NO2) = 5.96 ROSYM = 2 V(3)= 70. cm-1)x4 NU = 1985,1565,1213,1192(2),1146,1129,1015,791,701,687,672,646,640,594,562, 491,481,408,378,357,354,344,333,206,191,183,146,138. REF=A.BURCAT JPCRD 28, (1999),63 HF298=19.69 kcal REF = Lebedev et. al. Russ. J. Phys. Chem. 49, (1975), 1133 English Transl. Max Lst Sq Error Cp @ 1300 K 0.45%. C(NO2)4 TetraNit T09/10C 1.N 4.O 8. 0.G 200.000 6000.000 B 196.03286 1 2.63008468E+01 9.03652563E-03-3.85048219E-06 6.80284605E-10-4.30022277E-14 2 2.32207761E+02-9.52094615E+01 1.46484919E+00 9.96113181E-02-1.39113639E-04 3 9.81021475E-08-2.79405036E-11 6.09256248E+03 2.79087388E+01 9.90833615E+03 4 143-33-9 NaCN(S) Calculated by B. McBride From JANAF 66 tables. HF298(S)=-90.709+/-1.3 kJ Max Lst Sq Error N/A. NaCN(III) g 8/01NA 1.C 1.N 1. 0.C 293.150 835.000 B 49.00721 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 8.30307499E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-1.33852847E+04-3.30605025E+01-1.09097229E+04 4 NaCN(L) g 8/01NA 1.C 1.N 1. 0.C 835.000 6000.000 B 49.00721 1 9.56111665E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -1.33789945E+04-4.02583171E+01 9.56111665E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00-1.33789945E+04-4.02583171E+01-1.09097229E+04 4 630-08-0 CO CARBON-MONOXIDE CALCULATED FROM TSIV TABLE. REF=TSIV 79 HF298=-110.53+/- 0.17 kJ {HF298=-110.53+/-0.026 REF=ATcT C} Max Lst Sq Error Cp @ 1300 K 0.12%. CO RUS 79C 1O 1 0 0G 200.000 6000.000 A 28.01040 1 0.30484859E+01 0.13517281E-02-0.48579405E-06 0.78853644E-10-0.46980746E-14 2 -0.14266117E+05 0.60170977E+01 0.35795335E+01-0.61035369E-03 0.10168143E-05 3 0.90700586E-09-0.90442449E-12-0.14344086E+05 0.35084093E+01-0.13293628E+05 4 12144-04-6 CO+ Ion From original Tables of Gurvich 1991. HF298=1247.812+/-0.0339 kJ REF=ATcT A {HF298=1247.79+/-0.025 kJ REF=ATcT C 2011; HF298=1247.792 kJ REF=Gurvich 91} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.19% CO+ ATcT AC 1.O 1.E -1. 0.G 298.150 6000.000 A 28.00955 1 2.93062935E+00 1.56033262E-03-6.16246355E-07 1.09957336E-10-6.66119284E-15 2 1.49147222E+05 7.33846730E+00 3.77061642E+00-2.01773246E-03 4.61081738E-06 3 -2.99175463E-09 6.06065045E-13 1.49006795E+05 3.38129783E+00 1.50076433E+05 4 12539-63-8 CO- Carbon Monoxide anion SIGMA=1 STATWT=2 We=1675 B0=1.594 REF=CCCBDB NIST G3B3 calc HF298=36.2+/-3.1 kJ thermal electron REF=Ruscic ATcT D 2013. {HF298=35.1+/-8. kJ thermal Electron REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.30%. CO- Carbon Mono T 3/16C 1.O 1.E 1. 0.G 298.150 6000.000 D 28.01065 1 3.40147909E+00 1.07855644E-03-4.07869442E-07 6.83336705E-11-4.19549151E-15 2 3.22916748E+03 4.83274117E+00 3.86225707E+00-3.37171694E-03 1.00326132E-05 3 -9.47632464E-09 3.08947557E-12 3.28079568E+03 3.28796670E+00 4.35383444E+03 4 463-58-1 COS CARBON OXIDE SULFIDE SIGMA=1 B0=0.20287 cm-1 NU=2055,863,520.4(2) x11=-3.25 x12=-3.14 x13=-2.53 x22=2.35 x23=-14.56 x33=-11.59 G22=-1.99 W0=89.6 ALFA1=0.0006298 ALFAB2=-0.0003524 ALFAB3=0.0012262 D0=4.322E-08 I0=37000. STATWT=1 HF298=-141.7+/-2.0 kJ REF=Gurvich 91 {HF298=-138.4+/-1 kJ REF=JANAF 61} Max Lst Sq Error Cp @ 1300 K 0.35%. COS g 5/01C 1.O 1.S 1. 0.G 200.000 6000.000 A 60.07610 1 5.37456093E+00 2.10411234E-03-7.76417533E-07 1.29745227E-10-7.92407725E-15 2 -1.89178351E+04-3.78473799E+00 1.77198991E+00 1.71486966E-02-2.73082140E-05 3 2.25553393E-08-7.34373482E-12-1.81328604E+04 1.36810097E+01-1.70424956E+04 4 124-38-9 CO2 CARBON-DIOXIDE SIGMA=2 B0=0.39027 NU=1333.5,667(2),2351 X11=-3.014 X12=-5.058 X12=-19.048 X22=1.521 X23=-12.616 X33=-12.597 G22=-1.422 Y111=.0184 Y112=-.0667 Y113=-.0944 Y122=-.0657 Y123=.0880 Y133=.0268 Y222=.0105 Y223=-.0168 Y233=.0320 Y333=.0115 W0=51.834 ALPHA1=.00115 ALPHA2=-.000715 ALPHA3=.00311 D000=.129E-6 T0=30000 STATWT=3; T0=33000 STATWT=6 T0=36000 STATWT=3; T0=45000 STATWT=2; REF=Gurvich Vol 2 1991 p.27 HF298=-393.51 KJ {HF298=-393.472+/-0.014 kJ REF=ATcT A} Max Lst Sq Error Cp @ 1400 K 0.4% CO2 L 7/88C 1O 2 0 0G 200.000 6000.000 A 44.00980 1 0.46365111E+01 0.27414569E-02-0.99589759E-06 0.16038666E-09-0.91619857E-14 2 -0.49024904E+05-0.19348955E+01 0.23568130E+01 0.89841299E-02-0.71220632E-05 3 0.24573008E-08-0.14288548E-12-0.48371971E+05 0.99009035E+01-0.47328105E+05 4 124-38-9 CO2 triplet CARBON-DIOXIDE SIGMA=2 STATWT=3 B0=0.39027 NU=1333.5,667(2), 2351 X11=-3.014 X12=-5.058 X12=-19.048 X22=1.521 X23=-12.616 X33=-12.597 G22=-1.422 Y111=.0184 Y112=-.0667 Y113=-.0944 Y122=-.0657 Y123=.0880 Y133=.0268 Y222=.0105 Y223=-.0168 Y233=.0320 Y333=.0115 W0=51.834 ALPHA1=.00115 ALPHA2=-.000715 ALPHA3=.00311 D000=.129E-6 T0=30000 STATWT=3; T0=33000 STATWT=6 T0=36000 STATWT=3; T0=45000 STATWT=2; REF=Gurvich Vol 2 1991 p.27 HF298=49.6+/-2.4 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 1300 K 0.4% CO2 triplet T 7/15C 1.O 2. 0. 0.G 200.000 6000.000 C 44.00950 1 4.63163583E+00 2.75528764E-03-1.00951230E-06 1.65783961E-10-9.89682282E-15 2 4.26997628E+03-8.11235845E-01 2.35677354E+00 8.98459695E-03-7.12356158E-06 3 2.45918494E-09-1.43695535E-13 4.92160984E+03 1.09996541E+01 5.96547481E+03 4 12181-61-2 CO2+ Ion SIGMA=2 STATWT=2 T0=0 IB=7.359 Nu=1255,443.5,1469,488.1 T0=159.7 IB=7.359 Nu=1255,484.3,1469,552.5 T0=28581 STATWT=4 IB=7.359 Nu=1255,492.1(2),1469 T0=34678 STATWT=2 T0=45320 STATWT=2 REF=Gurvich 91 HF298=943.137+/-0.0226 kJ REF=ATcT A {HF298=944.688 kJ REF=Gurvich 1991} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.35% CO2+ ATcT AC 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1 5.61292535E+00 1.89829915E-03-7.34595793E-07 1.23975514E-10-7.57691069E-15 2 1.11434930E+05-5.65136826E+00 3.39305595E+00 5.82300823E-03 4.37908607E-08 3 -4.68235128E-09 2.31552355E-12 1.12169944E+05 6.39037772E+00 1.13432626E+05 4 12181-61-2 CO2+ cation quartet SIGMA=2 STATWT=4 IA=0.8026 IB=5.6260 IC=6.4287 Nu=1445,895,565 REF=Burcat G3B3 HF298=1334.2+/-3.2 kJ REF=Ruscic ATcT D 2013 {HF298=1336.2+/-8. kJ REF=Burcat G3B3 all thermal electron} Max Lst Sq Error Cp @ 1300 K 0.31%. CO2+ quartet T 3/16C 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1 5.51492662E+00 1.50113637E-03-5.83268150E-07 9.90708877E-11-6.14011215E-15 2 1.58538775E+05-2.34231063E+00 2.80775333E+00 8.89599682E-03-7.43155089E-06 3 2.17728116E-09 7.62452067E-14 1.59295249E+05 1.16741278E+01 1.60466462E+05 4 14485-07-5 CO2- SIGMA=2 STATWT=2 IB=7.359 (from CO2+) Nu=1254,714.1,1658.3 REF=Jacox 488.1 REF=CO2+ Gurvich HF298=345.88+/-2.33 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.42%. CO2- T 8/11C 1.O 2.E 1. 0.G 298.150 6000.000 D 44.01005 1 5.28310695E+00 2.21659294E-03-8.55733477E-07 1.44756912E-10-8.94681397E-15 2 -4.35365460E+04-4.76107593E+00 2.49677087E+00 8.70768834E-03-4.87280544E-06 3 -4.90571741E-10 9.38694480E-13-4.26874297E+04 9.97855828E+00-4.15995651E+04 4 791121-04-5 COO Dioxymethylidyne SIGMA=1 STATWT=1 IA=1.7039 IB=3.1622 IC=4.8662 Nu=1485,864,644.5 REF=Burcat G3B3 HF298=296.3+/-2.1 kJ REF=Ruscic ATcT D 2013 {HF298=189.22+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.29%. COO Dioxymethyl T 3/14C 1.O 2. 0. 0.G 200.000 6000.000 C 44.00950 1 5.46657120E+00 1.54746928E-03-6.00720760E-07 1.01977106E-10-6.31785884E-15 2 3.37113624E+04-2.90522711E+00 3.18455825E+00 5.36293066E-03 2.20597092E-06 3 -8.41226639E-09 4.16778553E-12 3.44438210E+04 9.43410799E+00 3.56364957E+04 4 N/A COO+ Dioxymethylidyne cation doublet SIGMA=1 STATWT=2 IA=1302.5 IB=2.5207 IC=4.7148 Nu=1302.5,965,87.66 REF=Burcat G3B3 HF398=1444.+/-3.7 kJ REF=Ruscic ATcT D 2013 {HF298=1417.4+/-8. kJ REF=Burcat G3B3 thermal electron} Max Lst Sq Error Cp @ 1300 K 0.26%. COO+ Dioxymethy T 3/16C 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1 5.76191635E+00 1.25361248E-03-4.87484334E-07 8.28358451E-11-5.13508230E-15 2 1.71716940E+05-2.04945301E+00 4.27616284E+00 2.76920005E-03 3.82331585E-06 3 -7.47009512E-09 3.20716164E-12 1.72253740E+05 6.25735047E+00 1.73672291E+05 4 N/A COO- Dioxymethylidyne anion doublet SIGMA=1 STATWT=2 IA=1.098 IB=5.2823 IC=6.3805 Nu=1643,1387,705.5 HF298=-114.49+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error 0.43%. COO- anion T 3/16C 1.O 2.E 1. 0.G 298.150 6000.000 B 44.01005 1 4.81675559E+00 2.17061615E-03-8.35044683E-07 1.40931280E-10-8.69643515E-15 2 -1.55217803E+04 7.04558028E-01 3.63349507E+00 1.25012369E-03 8.43696361E-06 3 -1.13047208E-08 4.26870036E-12-1.49630093E+04 7.90858860E+00-1.37699035E+04 4 138832-57-2 CO2 cyclo C(OO) biradical Dioxyranylidene SIGMA=2 STATWT=1 IA=1.704 IB=3.1622 IC=4.8662 Nu=1485,864,644.5 REF=Burcat G3B3 HF298=189.78+/-1.71 kJ Max Lst Sq Error Cp @ 1300 K 0.29%. CO2 cy C(OO) T 2/12C 1.O 2. 0. 0.G 200.000 6000.000 B 44.00950 1 5.46657136E+00 1.54746903E-03-6.00720641E-07 1.01977083E-10-6.31785729E-15 2 2.09000241E+04-3.59834582E+00 3.18455825E+00 5.36293068E-03 2.20597088E-06 3 -8.41226636E-09 4.16778552E-12 2.16324827E+04 8.74099016E+00 2.28251575E+04 4 N/A C(OO)+ Dioxyranylidene cation SIGMA=2 STATWT=2 IA=2.1940 IB=2.5207 IC=4.7148 Nu=1302,965,87.66 HF298=1417.9+/-6. kJ REF=Ruscic ATcT D 2013 {HF298=1411.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.26%. C(OO)+ CO2 Cycl T12/14C 1.O 2.E -1. 0.G 298.150 6000.000 B 44.00895 1 5.76237370E+00 1.25317797E-03-4.87321875E-07 8.28089387E-11-5.13344356E-15 2 1.68577713E+05-2.74510845E+00 4.27533396E+00 2.77479800E-03 3.81311607E-06 3 -7.46231772E-09 3.20497497E-12 1.69114724E+05 5.56767424E+00 1.70533200E+05 4 16518-46-0 CO3- gas cation SIGMA=1 STATWT=2 IA=6.4813 IB=6.4996 IC=12.9809 NU=1318, 1312,1104.5,827,364,357 HF298=-580.74+/-8. kJ REF=Burcat G3B3 thermal electron convention Max Lst Sq Error Cp @ 1300 K 0.40%. CO3- gas T 1/12C 1.O 3.E 1. 0.G 298.150 6000.000 B 60.00945 1 7.34758057E+00 2.68967066E-03-1.04696388E-06 1.78029877E-10-1.10418552E-14 2 -7.25571192E+04-1.06758104E+01 2.89974919E+00 1.29850653E-02-6.35950012E-06 3 -2.85213660E-09 2.48409760E-12-7.12276260E+04 1.27958644E+01-6.98465694E+04 4 CO3Zn(s) Zinc Carbonate see ZnCO3 4095-13-0 CP CARBON PHOSPHIDE SIGMA=1 STATWT=2 Be=0.7985 We=1239.67 WeXe=6.86 ALPHAE=0.00597 De=1.33E-6 REF=Huber @ Herzberg 1977 (Webbook) HF298=121.531 +/-2. kcal REF=Burcat G3B3 {HF298=520.141+/-10. kJ REF=Gurvich 1991; HF298=449.9+/-9 kJ REF=JANAF 1985} Max Lst Sq Error Cp @ 700 & 6000 K 0.19%. PC radical G3B3 T 9/16P 1.C 1. 0. 0.G 200.000 6000.000 A 42.98446 1 3.81167489E+00 6.94831656E-04-2.69707886E-07 4.57766268E-11-2.83548555E-15 2 5.98922825E+04 3.87130475E+00 3.69699687E+00-2.88066310E-03 1.22892114E-05 3 -1.42971621E-08 5.47135664E-12 6.00992977E+04 5.37193905E+00 6.11564246E+04 4 74385-41-4 PC+ Carbon Phosphide cation SIGMA=1 STATWT=1 Be=0.80415 We=1247.63 HF298=1633.2+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.23%. PC+ cation G3B3 T 9/16P 1.C 1.E -1. 0.G 298.150 6000.000 C 42.98391 1 3.78397833E+00 7.21875716E-04-2.79975261E-07 4.74937938E-11-2.94074125E-15 2 1.95174431E+05 3.32452880E+00 3.39682997E+00-5.98184638E-04 6.14763863E-06 3 -7.50330864E-09 2.82745651E-12 1.95400693E+05 5.91444315E+00 1.96427691E+05 4 90623-33-9 PC- Carbon Phoshide (Phosphorus Cyanide) SIGMA=1 STATWT=1 Be=0.749959 We=1185.81 HF298=218.166+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.22%. PC- anion G3B3 T 9/16P 1.C 1.E 1. 0.G 298.150 6000.000 C 42.98501 1 3.84005169E+00 6.67857187E-04-2.59602346E-07 4.41003296E-11-2.73324636E-15 2 2.49705659E+04 3.09153611E+00 3.28074139E+00 2.36050782E-04 4.50711064E-06 3 -6.15078073E-09 2.41655154E-12 2.52217384E+04 6.46370388E+00 2.62391891E+04 4 2944-05-0 CS CARBON SULFIDE SIGMA=1 Be=0.820046 WE=1285.08 WEXE=6.44 WEYE=-.00077 ALPHAA1=.0059115 ALPHA2=-4.7E-06 DE=1.348E-06 BETA1=-3.6E-09 STATWT=1 T0=27661.0 WE=1135.1 WEXE=7.73 BE=0.7851 ALPHA1=.0072 DE=1.5E-06 STATWT=6 T0=31339.4 WE= 828.4 WEXE=4.85 WEYE=-.0056 BE=0.6489 ALPHA1=.006 DE=1.6E-06 STATWT=3 T0=35675. WE=795.6 WEXE=4.91 BE=.6367 ALPHA1=.0062 DE=1.6E-06 STATWT=6 T0=38681.9 WE=752.8 WEXE=4.95 BE=.6227 ALPHA1=.0062 DE=1.7E-06 STATWT=3 T0=38895.7 WE=1077.3 WEXE=10.66 BE=.7881 ALPHA1=.0092 DE=1.9D-06 STATWT=2. T0=39300. WE=665. BE=.57 STATWT=2. T0=39345. WE=720. BE=.58 STATWT 1. T0=56504. WE=462.4 WEXE=7.46 WEYE=-.108 WEZE=.0377 STATWT=1. BE=.58 REF=Gurvich 91 HF298=278.55 kJ H0=275.307+/-3.8 kJ REF=Prinslow JCP 94,(1991),3563 {HF298=279.9+/-0.85 kJ REF=Denis J Sulfur Chem 29,(2008), 327; HF298=280.3+/-25 kJ REF=JANAF76} Max Lst Sq Error Cp @ 2200 K 0.18% CS g11/01C 1.S 1. 0. 0.G 200.000 6000.000 A 44.07670 1 3.76959667E+00 7.30980640E-04-2.42920716E-07 2.88070971E-11-5.21956199E-17 2 3.22498707E+04 3.42022942E+00 3.73124786E+00-3.09803648E-03 1.24828276E-05 3 -1.41633372E-08 5.33370965E-12 3.24420956E+04 4.54855088E+00 3.35016830E+04 4 75-15-0 CS2 CARBON DISULFIDE SIGMA=2 B0=0.1090917 cm-1 D0=1.12E-8 g22=-0.779 NU=664.465,395.982(2),1535.353 x11=-0.957 x22=0.940 x33=-6.54 x12=-2.261 x23=-6.45 x13=-7.685 W0=30.13 ALFAB1=0.000152 ALFAB2=-0.0002229 ALFAB3=0.0007117 STATWT=1 T0=24000. STATWT=3 T0=26187. STATWT=3. T0=26500 STATWT=3. T0=28000. STATWT=3. T0=30200. STATWT=2. HF298=116.7+/-1. KJ REF=Gurvich 91 {HF298=117.2 kJ REF=Dorofeeva JCED 56, (2011),682; HF298=116.9 kJ REF=TRC 6/2001; HF298=116.7+/-1.3 kJ REF=Denis J Sulfur Chem 29,(2008),327} Max Lst Sq Error Cp @ 1200 K 0.25% CS2 g 6/95C 1.S 2. 0. 0.G 200.000 6000.000 A 76.14270 1 5.94905043E+00 1.69288150E-03-6.74333823E-07 1.16460519E-10-6.37363519E-15 2 1.20171256E+04-6.17036834E+00 2.17230835E+00 1.81263444E-02-3.08080090E-05 3 2.65150564E-08-8.92801520E-12 1.28063739E+04 1.19826948E+01 1.40357038E+04 4 CSi Siliconcarbide see SiC 935656-80-7 CT Tritium Carbon Radical STATWT=2 We=1740. IB=0.5138 REF=Burcat G3B3 Poly- nomials calculated from Tables of Haar Friedman @ Beckett NBS Monograph 20 1961 HF298=139.538+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 500 K ***1.08%**** CT Tritium Carbon T 7/12H 3.C 1. 0. 0.G 200.000 5000.000 C 15.02675 1 3.09928683E+00 1.64169789E-03-7.01108273E-07 1.37864017E-10-9.99411677E-15 2 6.92119317E+04 4.95145987E+00 3.79677103E+00-3.39522986E-03 1.16463625E-05 3 -1.26193333E-08 4.73917596E-12 6.91565531E+04 2.06170864E+00 7.02178471E+04 4 83972-34-3 CT3 Methyl T-3 SIGMA=3 STATWT=2 IA=IB=0.8806 IC=1.7613 Nu=2121(2),1817.5, 885.5(2),309 HF298=27.659+/-2 kcal REF=Burcat G3B3 Approximate Polynomial Calculation Max Lst Sq Error Cp @ 1300 K 0.57%. CT3 methyl T-3 T09/12C 1.T 3. 0. 0.G 200.000 6000.000 D 21.05885 1 5.06959928E+00 4.70749053E-03-1.76693950E-06 2.93499834E-10-1.79152689E-14 2 1.19489368E+04-4.23775974E+00 3.64280735E+00 5.78049604E-03 9.14283863E-07 3 -2.94222118E-09 8.90368798E-13 1.25727583E+04 4.05605519E+00 1.39184698E+04 4 676-95-9 CT4 Methane T-4 SIGMA=12 STATWT=1 IA=IB=IC=1.5963 Nu=2001.6(2),2000,1765, 921,889(3) HF298=-28.110+/-2 kcal REF=Burcat G3B3 Approximate Polynomial Calculation Max Lst Sq Error Cp @ 1300 K 0.66% CT4 methane T-4 T09/12C 1.D 4. 0. 0.G 200.000 6000.000 D 24.07490 1 5.73664932E+00 7.05178523E-03-2.67447870E-06 4.47273102E-10-2.74294526E-14 2 -1.67328596E+04-1.12910640E+01 3.18128682E+00 5.27125281E-04 3.34164805E-05 3 -4.37337155E-08 1.71426224E-11-1.53342500E+04 5.27441845E+00-1.41454205E+04 4 12070-12-1 CW Carbide of Tungsten Calculated from Tables of Barin 1989 HF298=-40.54 kJ Max Lst Sq Error Cp @ 400 K 0.23%. WC(cr) B 89W 1.C 1. 0. 0.C 298.150 2500.000 C 195.85070 1 4.38395102E+00 2.50167824E-03-1.16681807E-06 3.41490844E-10-4.23362836E-14 2 -6.36839364E+03-2.20014527E+01-9.59050567E-01 3.01941634E-02-5.54530681E-05 3 4.76474348E-08-1.54115137E-11-5.52886843E+03 2.43098098E+00-4.87581349E+03 4 12070-14-3 ZrC Zirconium Carbide From original JANAF Tables HF298(solid)=-196.648+/-13. kJ REF=JANAF 64 HF298(liquid)=-118.88 kJ REF=JANAF 64 Max Lst Sq Error Cp @ 300 K 1.0% @ 1100. K 0.50% ZrC(cr) j12/64ZR 1.C 1. 0. 0.C 200.000 3805.000 C 103.23470 1 5.10293781E+00 2.16834351E-03-1.12683281E-06 3.07152366E-10-3.00678116E-14 2 -2.54096207E+04-2.60456350E+01-1.12574818E+00 3.38354104E-02-6.64954740E-05 3 6.40912569E-08-2.42646837E-11-2.43471377E+04 2.77082827E+00-2.36511833E+04 4 ZrC(L) j12/64ZR 1.C 1. 0. 0.C 3805.000 6000.000 C 103.23470 1 7.54824999E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -1.88487273E+04-3.95342210E+01 0.00000000E+00 0.00000000E+00 0.00000000E+00 3 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00-2.36511833E+04 4 12070-15-4 C2 singlet T0=0 SIGMA=2 STATWT=1 Be=1.7930 We=1854.71 WeXe=13.34 WeYe=-0.17 ALPHAE=0.0421 De=6.92E-6 REF=Hubert & Herzberg Webbook 2009 and Gurvich 91 HF298=826.8+/-8. kJ REF=Karton & Martin Mol Phys 107,(2009),977 {HF298=828.374+/-0.3 kJ REF=ATcT C 2011; HF298=830.457+/-10 kJ REF=Gurvich 91; HF298=815.9 kJ REF=Van-Orden Saykally Chem. Rev 98,(1998),2313} Max Lst Sq Error Cp @ 1300 K 0.32%. C2 singlet T05/09C 2. 0. 0. 0.G 200.000 6000.000 B 24.02140 1 3.25289233E+00 1.23190307E-03-4.50354156E-07 7.49356656E-11-4.57925077E-15 2 9.83737348E+04 3.95859964E+00 3.69386038E+00-1.84767427E-03 5.23712984E-06 3 -3.83965401E-09 8.61135711E-13 9.83822318E+04 2.23677006E+00 9.94405213E+04 4 12070-15-4 C2 triplet T0=716.2 SIGMA=2 STATWT=3 Be=1.6324 We=1641.35 WeXe=11.67 ALPHAE=0.01661 De=6.44E-6 REF=Hubert & Herzberg Webbook and Gurvich 91 HF0=827.26+/-8. kJ REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 Max Lst Sq Error Cp @ 1300 K 0.30% C2 triplet T05/09C 2. 0. 0. 0.G 200.000 6000.000 B 24.02140 1 3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 -8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05 4 12595-79-8 C2+ C2+ Ion CALCULATED FROM Gurvich 91 TABLES HF298=1980.05+/-9. kJ HF0=1967.274 kJ REF=ATcT A {HF298=1981.1+/-2.4 kJ REF=ATcT C 2011; HF298=2004.776+/-2 kJ REF=Gurvich 91} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K ***2.01%*** C2+ ATcT AC 2.E -1. 0. 0.G 298.150 6000.000 C 24.02085 1 1.47439016E+00 3.90861410E-03-1.15363246E-06 1.28522680E-10-4.37155174E-15 2 2.37827809E+05 1.56572276E+01 3.74442970E+00-2.75064113E-03 9.41709313E-06 3 -9.54483530E-09 3.48747653E-12 2.37083792E+05 3.70173307E+00 2.38143919E+05 4 12595-78-7 C2- Ion Calculated from Gurvich's 91 Tables HF298=505.3 +/-0.5 kJ REF=ATcT C {HF298=489.77 kJ REF=B. McBride} Thermal Electron Convention. Max Lst Sq Error Cp @ 1200 K 0.58%. C2- T 6/11C 2.E 1. 0. 0.G 298.150 6000.000 A 24.02195 1 1.93431920E+00 3.35843857E-03-1.22109414E-06 1.88340207E-10-1.04534138E-14 2 6.02230411E+04 1.20432123E+01 3.82042825E+00-2.88165875E-03 8.21932931E-06 3 -7.32263671E-09 2.41408833E-12 5.97030088E+04 2.43184172E+00 6.07732747E+04 4 37297-57-7 C2Al Monoaluminum dicarbide SIGMA=1 STATWT=2 IB=14. Nu=1900,800,150(2) HF0=670+/-35. kJ HF298=675.6 kJ Max Lst Sq Error Cp @ 1300 K 0.27%. ALC2 tpis96AL 1.C 2. 0. 0.G 200.000 6000.000 C 51.00294 1 5.85589349E+00 1.59893490E-03-6.07058103E-07 1.01594941E-10-6.23349824E-15 2 7.93200732E+04-3.67543087E+00 4.49931187E+00 5.71627319E-03-6.30111283E-06 3 4.50113802E-09-1.47247852E-12 7.97093672E+04 3.32523894E+00 8.12574374E+04 4 749252-44-6 C2Br Bromoacetynyl Radical SIGMA=1 STATWT=2 IA= 0.687 IB=191.413 IC=192.100 NU=1699,609,238.6 HF298=149.06 kcal REF=Martin & Burcat JPC 108 (2004),7752 HF0=626.39 kJ Max Lst Sq Error Cp @ 1300 K 0.28% C2BR T04/04C 2.BR 1. 0. 0.G 200.000 6000.000 B 103.92540 1 5.63149447E+00 1.35149684E-03-5.17926114E-07 8.72035662E-11-5.37264882E-15 2 7.31493364E+04 2.73049339E+00 3.72784585E+00 8.95599534E-03-1.43282460E-05 3 1.26601774E-08-4.46887642E-12 7.36036331E+04 1.21059784E+01 7.50094762E+04 4 624-61-3 C2Br2 DIBROMOACETYLENE SIGMA=2 IB=151.8586 Nu=2264,845,333(2),292,142.4(2) HF298=322.05+/-3.45 kJ REF=ATcT C 2011 {HF298=80.14 kcal REF=Martin & Burcat JPC 108 (2004),7752} Max Lst Sq Error Cp @ 1200 K 0.25%. C2Br2 T 6/11C 2.BR 2. 0. 0.G 200.000 6000.000 B 183.82940 1 8.39108965E+00 1.99841963E-03-7.46939907E-07 1.23760780E-10-7.54233761E-15 2 3.60175461E+04-1.32670171E+01 4.11906993E+00 2.42469785E-02-4.74614882E-05 3 4.45811398E-08-1.57269122E-11 3.67663318E+04 6.46248110E+00 3.87334912E+04 4 124-73-2 C2Br2F4 1,2 DIBROMO TETRAFLUORO ETHANE, HALON 2402 SIGMA=2 STATWT=1 IA=39.3287 IB=160.8284 IC=170.0537 IR=26.4159 ROSYM=3 V(3)=5141.4 cm-1 estim NU=1284,1237,1225,1158,1008,748,685,580,523,360,328,314,305,281,210,178,126 HF298=-196.72 kcal REF=Burcat G3B3 calc. {HF298=-189.0+/- 1.0 kcal REF=Kolosov & Papina Russ. Chem. Rev 52,(1983),754). Max Lst Sq Error Cp @ 1300 K 0.34% C2Br2F4 DiBromo T 6/08C 2.BR 2.F 4. 0.G 200.000 6000.000 B 259.82301 1 1.69828987E+01 5.17137280E-03-2.15464865E-06 3.74964628E-10-2.34429690E-14 2 -1.05013299E+05-5.36194061E+01 3.83460475E+00 5.32699653E-02-7.33614493E-05 3 5.07597143E-08-1.41516905E-11-1.01949239E+05 1.14477439E+01-9.89927825E+04 4 777890-19-4 ##!!## C2Br3 TRIBROMOVINYL RADICAL SIGMA=1 STATWT=2 IA=60.3526 IB=142.4985 IC=202.85297 Nu=1671,742,787,470,405,243,158.4,152.2,79.6 HF298=92.11 kcal REF=Martin & Burcat JPC 108 (2004),7752 {HF298=372.04 kJ REF=Burcat G3B3 cal} Max Lst Sq Error Cp @ 1200 K 0.25% C2Br3 T11/03C 2.BR 3. 0. 0.G 200.000 6000.000 B 263.73400 1 1.10410172E+01 1.97324973E-03-7.65383213E-07 1.29884873E-10-8.04561971E-15 2 4.26969165E+04-1.96376081E+01 4.22906724E+00 3.26663033E-02-5.79628181E-05 3 5.02432370E-08-1.68050665E-11 4.40592174E+04 1.28181434E+01 4.63512871E+04 4 79-28-7 C2Br4 TERABROMOETHYLENE SIGMA=4 IA=131.96466 IB=152.0377 IC=284.0036 Nu=1573,885,773,643,489,272,248,214,189.4,144.3,116.3,56.2 HF298=45.43 kcal REF=Martin & Burcat JPC 108 (2004),7752 {HF298=40.55 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1200 K 0.23%. C2BR4 T11/03C 2.BR 4. 0. 0.G 200.000 6000.000 B 343.63800 1 1.37363260E+01 2.30038169E-03-8.96871866E-07 1.52690680E-10-9.47880890E-15 2 1.82943948E+04-3.32035520E+01 5.56028685E+00 3.66494584E-02-6.05261466E-05 3 4.93947860E-08-1.57953370E-11 2.00189683E+04 6.27251873E+00 2.28611331E+04 4 777890-20-7 ##!!## C2Br5 PENTABROMOETHANE RADICAL SIGMA=3 STATWT=2 IA=198.2898 IB=225.4931 IC=290.7000 Ir=60.339 ROSYM=3 V(3)=2000 cm-1 Nu=1081,855,677,607,517,367, 254,203,199,156,142,137.4,107.7,81.3 HF298=67.7 kcal REF=Martin & Burcat JPC 108 (2004),7752 Max Lst Sq Error Cp @ 1200 K 0.16%. C2BR5 T11/03C 2.BR 5. 0. 0.G 200.000 6000.000 B 423.54200 1 1.76288893E+01 6.60830066E-04-3.20496475E-07 6.11899398E-11-4.07154671E-15 2 2.83290269E+04-4.82304769E+01 7.27020629E+00 4.31652804E-02-7.08697245E-05 3 5.53591923E-08-1.68986132E-11 3.05063018E+04 1.88590203E+00 3.40677683E+04 4 594-73-0 C2Br6 HEXABROMOETHANE SIGMA=6 IA=264.1493 IB=306.1776 IC=306.1776 Ir=67.241 ROSYM=3 V(3)=20.89 kcal Nu=912,747(2),639(2),555,254.5,223,200(2),163.6(2), 134.3,132.5(2),100(2) HF298=39.55 kcal REF=Martin & Burcat JPC 108 (2004), 7752 {HF298=30.83 kcal REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 1200 K 0.14%. C2BR6 T11/03C 2.BR 6. 0. 0.G 200.000 6000.000 B 503.44600 1 1.94778939E+01 2.36200538E-03-9.24677034E-07 1.49363153E-10-8.77275567E-15 2 1.36096514E+04-5.73648381E+01 7.93869722E+00 5.44456034E-02-9.44881560E-05 3 7.78030724E-08-2.46434044E-11 1.58083744E+04-2.68266179E+00 1.99025559E+04 4 90894-95-4 C2Cl RADICAL SIGMA=1 STATWT=2 IB=13.5 NU=800,350(2),2050 HF0=530+/-50 kJ REF=Gurvich 91 Max Lst Sq ErrorCp @ 1300 K 0.33 % C2CL tpis91C 2.CL 1. 0. 0.G 200.000 6000.000 D 59.47410 1 5.62345247E+00 1.81046466E-03-6.84149720E-07 1.14161056E-10-6.99083668E-15 2 6.23457159E+04-3.76841577E+00 2.56697889E+00 1.60822995E-02-2.88793812E-05 3 2.62377907E-08-9.15075022E-12 6.29625270E+04 1.07488000E+01 6.42350627E+04 4 7572-29-4 C2Cl2 DICHLOROACETYLENE SIGMA=2 STATWT=1 IB=60.37 NU=2234,477,988,333(2), 172(2) HF298=233.78+/-1.81 kJ REF=ATcT C 2011 {HF298=226.6+/-14 kJ REF=Manion JPCRD 31 (2002),123; HF298=209.6+/-42 kJ REF=JANAF) Max Lst Sq Error Cp @ 1200 K 0.29%. C2CL2 T 7/11C 2.CL 2. 0. 0.G 200.000 6000.000 B 94.92680 1 8.20096345E+00 2.20033405E-03-8.27541449E-07 1.37676897E-10-8.41408283E-15 2 2.54100300E+04-1.50180807E+01 3.50416058E+00 2.53542040E-02-4.77322483E-05 3 4.38904031E-08-1.53135005E-11 2.62876360E+04 6.96679710E+00 2.81171109E+04 4 598-88-9 C2Cl2F2 1,2-DichloroDifluoroEthylene-trans E SIGMA=2 STATWT=1 IA=19.7543 IB=56.2005 IC=75.9547 Nu=1785,1252,1209,870,641,538,422(2),365,290,177,135 HF298=-341.486 kJ HF0=-339.297 kJ REF=Burcat G3B3 calc {HF298=-324.1 kJ REF=Gurvich 1991; HF298=-334.9 kJ REF=G3 calc Novak, JOC 65,(2000),5057} Max Lst Sq Error Cp @ 1200 K 0.36%. C2Cl2F2 1,2-trans A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 B 132.92361 1 1.22451924E+01 3.78046914E-03-1.46578504E-06 2.48660756E-10-1.53990929E-14 2 -4.54146822E+04-3.27309402E+01 2.62914166E+00 4.10399887E-02-6.21784729E-05 3 4.85226879E-08-1.52202072E-11-4.32183738E+04 1.45010690E+01-4.10710346E+04 4 311-81-9 C2Cl2F2 1,2-DichloroDifluoroEthylene-cis Z SIGMA=2 STATWT=1 IA=27.4349 IB=45.4569, IC=72.8918 Nu=1774,1234,1183,954,561,527,431,413,346,330,168,147 HF298=-339.548 kJ HF0=-337.369 kJ REF=Burcat G3B3 calc {HF298=-325.2 kJ REF=Gurvich 1991; HF298=-334.9 kJ REF=G3 calc Novak, JOC 65,(2000),5057} Max Lst Sq Error Cp @ 1200 K 0.37%. C2Cl2F2 1,2-cis A 4/05C 2.CL 2.F 2. 0.G 200.000 6000.000 B 132.92361 1 1.22715086E+01 3.75606497E-03-1.45678851E-06 2.47184023E-10-1.53096826E-14 2 -4.51855503E+04-3.28645807E+01 2.63832423E+00 4.13848978E-02-6.34470202E-05 3 5.01025619E-08-1.58761044E-11-4.29950573E+04 1.43921216E+01-4.08380453E+04 4 76-14-2 C2Cl2F4 1,2-DICHLOROTETRAFLUOROETHANE CCLF2-CCLF2 FC-114 SIGMA=2 STATWT=1 IA=38.1467 IB=73.7044 IC=81.8058 Ir=10.823 ROSYM=1 V(3)=3162. cm-1 HF298=-931.777+/-8. kJ REF=Burcat G3B3 {HF298=-900.4 kJ REF=TRC 6/89} Max Lst Sq Error Cp @ 1200 K 0.44%. C2CL2F4 FC-114 T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 B 170.92041 1 1.78230581E+01 4.27531308E-03-1.87270602E-06 3.38678701E-10-2.17886615E-14 2 -1.18551706E+05-6.05622515E+01 2.35428081E+00 5.75870324E-02-7.66539810E-05 3 5.12573001E-08-1.40020771E-11-1.14745295E+05 1.68933931E+01-1.12066351E+05 4 374-07-2 C2Cl2F4 1,1-DichloroTeraFluoroEthane CCl2F-CF3 FC-114 A SIGMA=1 STATWT=1 IA=49.9746 IB=60.6097 IC=7588568 Ir=13.301 ROSYM=3 V(3)=3162. cm-1 1295,1273,1256,1149,943,873,726,585,548,494,394,388,324,309,262,195,178 HF298=-225.552+/-2 kcal REF=Burcat G3B3 calc. {HF298=-238. kcal REF=Thergas/ Benson} Max Lst Sq Error Cp @ 1300 K 0.43% C2CL2F4 DiChlor T 3/10C 2.CL 2.F 4. 0.G 200.000 6000.000 B 170.92041 1 1.77925381E+01 4.21023541E-03-1.83000469E-06 3.29838910E-10-2.11823248E-14 2 -1.19965746E+05-6.06620768E+01 2.36090040E+00 5.71773534E-02-7.51816906E-05 3 4.91950251E-08-1.30701629E-11-1.16173605E+05 1.66184744E+01-1.13501525E+05 4 90177-25-6 C2CL3 TRICHLOROVINYL RADICAL STATWT=2 IA=23.0537 IB=56.9032 IC=79.9569 NU=1712.5,860,826,584,451,389,264,196,132 HF298=237.68+/-8. kJ REF=Burcat G3B3 {HF298=190.28 kJ REF=TSIV 1979} Max Lst Sq Error Cp @ 1200 K 0.29% C2CL3 RAD T 2/12C 2.CL 3. 0. 0.G 200.000 6000.000 B 130.37950 1 1.06436433E+01 2.37600846E-03-9.22162938E-07 1.56547887E-10-9.69958732E-15 2 2.50622329E+04-2.20413339E+01 2.93698645E+00 3.49410384E-02-5.79185119E-05 3 4.75991986E-08-1.53143744E-11 2.66854301E+04 1.51394622E+01 2.86892410E+04 4 76-13-1 C2Cl3F3 TRICHLOROTRIFLUOROETHANE CCl2F-CClF2 FC-113 SIGMA=1 STATWT=1 IA=59.6295 IB=79.0153 IC=84.7480 Ir=6.202 ROSYM=1 V(3)=1460 cm-1 (as in CF3-CF2H) Nu=1226,1214,1129,1041,877,873,623,498,450,427,375,369.5,305(2),251, 177.6,164.4 HF298=-174.999+/-2 kcal REF=Burcat G3B3 {HF298=-705.8 KJ REF=TRC 6/89; HF298= -726.8+/-4.3 kJ REF=Kolesov & Papina Russ Chem Rev. 52, (1983), 425.} Max Lst Sq Error Cp @ 1200 K 0.29% C2Cl3F3 CCL2F-CF T03/10C 2.CL 3.F 3. 0.G 200.000 6000.000 B 187.37471 1 1.83803460E+01 3.34278842E-03-1.41693917E-06 2.51014229E-10-1.59293207E-14 2 -9.45178994E+04-6.22024196E+01 2.33826059E+00 6.32158420E-02-9.04106718E-05 3 6.23600328E-08-1.69621834E-11-9.08857670E+04 1.67697509E+01-8.80624133E+04 4 354-58-5 C2Cl3F3 111-TRICHLORO 222-TRIFLUORO ETHANE CF3-CCl3 (FC-113A) SIGMA=1 STATWT=1 IA=64.9295 IB=76.9662 IC=76.9724 Ir=11.519 ROSYM=3 V(3)=3162.5 cm-1 calc by Ruscic ***Cp bends down above 2000 K when internal rotation is calculated *** Nu=1262(2),1243,913,820.5(2),704,550(2),422,358.4(2),265.5(2),261,178.3(2) HF298=-759.145+/-8. kJ REF=Burcat G3B3 2003 {HF298=-740.5 KJ REF=TRC 6/89} Max Lst Sq Error Cp @ 1200 K 0.41%. C2Cl3F3 CCL3-CF3 T03/10C 2.CL 3.F 3. 0.G 200.000 6000.000 B 187.37471 1 1.83386227E+01 3.72752259E-03-1.65550039E-06 3.01426912E-10-1.94679770E-14 2 -9.78629030E+04-6.24387417E+01 2.54280448E+00 6.08764967E-02-8.62331221E-05 3 6.07754537E-08-1.72690290E-11-9.41176258E+04 1.59691230E+01-9.13036318E+04 4 127-18-4 C2CL4 TETRACHLOROETHYLENE SIGMA=4 STATWT=1 IA=49.5486 IB=61.5247 IC=111.0734 Nu=1629,976,887,772,538,448,345,317,295,241,180,97.16 HF298=-21.064 kJ REF=Burcat G3B3 calc {HF298=-12.13 KJ REF=TRC/87; HF298=-24.2+/-4.0 kJ REF=Manion JPCRD 32 (2002),123.} Max Lst Sq Error Cp @ 1200 K 0.29%. C2Cl4 T05/08C 2.CL 4. 0. 0.G 200.000 6000.000 B 165.83220 1 1.32027522E+01 2.84270302E-03-1.10833520E-06 1.88694352E-10-1.17139630E-14 2 -7.05586076E+03-3.60905501E+01 3.11949409E+00 4.49195301E-02-7.36240531E-05 3 5.96895418E-08-1.89904125E-11-4.91858238E+03 1.26542200E+01-2.53344430E+03 4 79952-33-3 C2Cl4+ Tetrachloroethylene Cation SIGMA=4 STATWT=2 IA=48.4346 IB=59.8924 IC=108.3269 Nu=1349,1086,996,820,585,481,347,340,327,259,195.5,61.55 HF298=209.469+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.27%. C2CL4+ Cation T10/14C 2.CL 4.E -1. 0.G 298.150 6000.000 B 165.83165 1 1.31833494E+01 2.88547263E-03-1.13019612E-06 1.92965815E-10-1.20018904E-14 2 1.00826302E+05-3.54712709E+01 3.58713416E+00 3.80178121E-02-5.26944584E-05 3 3.60084423E-08-9.79934028E-12 1.03048034E+05 1.19751700E+01 1.05408292E+05 4 7094-17-9 C2CL5 PENTACHLOROETHYL RADICAL STATWT=2 IA=74.5717 IB=90.2994 IC=114.6759 Ir=19.787 ROSYM=3 V(3)=264. cm-1 (as in C2HCl5 Ruscic 2003). NU=1127,956,780, 726,628,447,407,342,328,265,235,232,175.2,129 HF298=21.983+/-8. kJ REF=Burcat G3B3 {HF298=39.0 kJ REF=TSIV 79} Max Lst Sq Error Cp @ 1200 K 0.20% C2Cl5 Pentachl T03/10C 2.CL 5. 0. 0.G 200.000 6000.000 B 201.28490 1 1.62520195E+01 1.87037729E-03-7.49842407E-07 1.29830325E-10-8.14928062E-15 2 -2.76548298E+03-4.56861627E+01 3.91975280E+00 5.49682504E-02-9.27440565E-05 3 7.45660842E-08-2.32157955E-11-2.84949040E+02 1.33911785E+01 2.64390036E+03 4 354-56-3 C2Cl5F Pentachlorofluoromethane SIGMA=1 STATWT=1 IA=83.8260 IB=101.6007 IC=116.6007 Ir=19.787 ROSYM=3 V(3)=264. cm-1 (as in C2HCl5) Nu=1158,997,866, 831,765,713.5,498,406,389,376.5,312.5,283,268,230,225,171,162.5 HF298=-83.287 +/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1200 K 0.23%. C2CL5F G3B3 cal T 3/14C 2.CL 5.F 1. 0.G 200.000 6000.000 B 220.28330 1 1.85095284E+01 2.63556004E-03-1.05059051E-06 1.81290445E-10-1.13546042E-14 2 -4.81836968E+04-5.85978148E+01 3.31301958E+00 6.59410113E-02-1.07195735E-04 3 8.35965640E-08-2.53904261E-11-4.50362029E+04 1.46827467E+01-4.19114064E+04 4 67-72-1 C2Cl6 HEXACHLOROETHANE SIGMA=2(ext) STATWT=1 IA=99.0743 IB=IC=121.1808 IR=25.1120 ROSYM=3 V(3)=5796. cm-1 REF=Burcat G3B3 calc NU=975,431,170,675, 372,778(2),271(2),114(2),859(2),340(2),223(2) REF=Shimanouchi HF298=-161.11 kJ HF0=-159.695 kJ REF=Burcat G3B3 calc {HF298=-33.2 kcal REF=Chao, Rodgers, Wilhoit & Zwolinski JPCRD 3,(1974),141; HF298=-148.2+/-5.7 kJ REF=Manion JPCRD 31 (2002),123.} Max Lst Sq Error Cp @ 6000 K 0.19%. C2Cl6 A 4/05C 2.CL 6. 0. 0.G 200.000 6000.000 B 236.73760 1 1.88630387E+01 3.24136618E-03-1.36977241E-06 2.36702848E-10-1.46489708E-14 2 -2.57902776E+04-6.06433678E+01 3.83016650E+00 6.99619400E-02-1.19578126E-04 3 9.72583947E-08-3.05156890E-11-2.28701227E+04 1.08683334E+01-1.94972404E+04 4 N/A C2D Ethynyl-D Radical SIGMA=1 STATWT=2 B0=1.2067788 Nu=2537,1740,288(2) T0=3800 STATWT=2 REF=Webbook 2012 HF0=561.364 kJ from HF0(C2H)=563.945 kJ Max Lst Sq Error Cp @ 6000 K 0.41% C2D Ethynyl-D1 T 7/12C 2.D 1. 0. 0.G 200.000 6000.000 B 26.03550 1 3.77412805E+00 4.08799850E-03-1.53158910E-06 2.46785297E-10-1.45658565E-14 2 6.68400454E+04 3.82403742E+00 3.70505151E+00 9.27867928E-03-1.98983684E-05 3 2.22791006E-08-8.80170617E-12 6.66853905E+04 3.14659005E+00 6.80665310E+04 4 1070-74-2 C2D2 ACETYLENE-D2 STATWT=1. SIGMA=2. IB=3.2838 NU=2701,1762,2439,505(2), 537(2) X11=15.43,X12=12.1,X13=58.78,X14=10.87,X15=6.92,X22=6.31,X23=.91,X24= 8.34,X25=.56,X34=5.54,X35=3.13,X44=-3.66,X45=7.7,X55=1.24,X33=14.3,G44=-0.75, G55=-1.36 REF=SHIMANOUCHI HF0=53.22 KCAL derived from HF0 of C2H2 in JANAF 1971. MAX LST SQ ERROR CP @ 1300K 0.55% . C2D2 Acetylene-D T11/09C 2.D 2. 0. 0.G 200.000 6000.000 B 28.04960 1 5.43109302E+00 4.61451102E-03-1.68086913E-06 2.73749047E-10-1.64839294E-14 2 2.48261107E+04-7.45454677E+00 7.69115398E-01 3.02646864E-02-5.82300963E-05 3 5.58802967E-08-2.00620022E-11 2.56202097E+04 1.38495556E+01 2.67811910E+04 4 4789-21-3 C2D2O KETENE-D2 SIGMA=2 IA=.5974 IB=9.1958 IC=9.7932 NU=2267,2120,1228, 927,2383,855,371,542,432 REF=B.MOORE &PIMENTEL JCP 38,(1963),2816 HF298=9.54 kcal derived from Benson's value for C2H2O MAX LST SQ ERROR CP @ 1300 K 0.54 %. C2D2O Ketene-D2 T11/09C 2.D 2.O 1. 0.G 200.000 6000.000 B 44.04900 1 6.63170072E+00 6.01065320E-03-2.24042831E-06 3.70496741E-10-2.25472797E-14 2 2.21690444E+03-1.02684306E+01 2.06188828E+00 2.19424265E-02-2.72328947E-05 3 2.06081563E-08-6.62970131E-12 3.41366827E+03 1.27690773E+01 4.80068699E+03 4 683-73-8 C2D4 ETHYLENE-D4 STATWT=1. SIGMA=4. IA=1.1487 IB=3.793 IC=4.942 NU=2247, 1515,981,728,2289,1009,720,780,2345,586,2200,1078 REF=Shimanouchi HF298=30.27 kJ. REF=BURCAT 1980 MAX LST SQ ERROR Cp @ 1300K 0.65% . C2D4 Ethylene-D4 T11/09C 2.D 4. 0. 0.G 200.000 6000.000 B 32.07781 1 6.41359127E+00 9.09777734E-03-3.40282342E-06 5.63990795E-10-3.43760618E-14 2 7.32434084E+02-1.27577600E+01 1.72375477E+00 1.44307251E-02 7.87514461E-06 3 -2.08718087E-08 9.48034415E-12 2.45247987E+03 1.34331375E+01 3.64062344E+03 4 1632-89-9 C2OD4 ETHANAL-D4 (ACETALDEHIDE-D4) STATWT=1 SIGMA=1 IA=2.4015 IB=9.7752 IC=11.109 IR=.64048 ROSYM=3 V(3)=1161. NU=2265,2130,2060,1737,1045,938,1028, 1151,747,436,2225,1028,573,670 HF298=-43.16 kcal. REF=CHAO,WILHOIT & HALL Thermochim Acta 41,(1980),41 MAX LST SQ ERROR Cp @ 1300 K 0.60 %. C2D4O Acetaldehy T11/09C 2.D 4.O 1. 0.G 200.000 6000.000 B 48.07721 1 8.86268945E+00 9.25580450E-03-3.48776403E-06 5.80903689E-10-3.55274285E-14 2 -2.54894094E+04-2.22457346E+01 1.63060332E+00 2.46818650E-02-8.69488649E-06 3 -7.92179012E-09 5.48031451E-12-2.32121410E+04 1.63445180E+01-2.17188313E+04 4 1632-99-1 C2D6 ETHANE-D6 STATWT=1. SIGMA=6. IA=2.0942 IB=IC=6.0986 REF=Brinkman & Burcat 1979 NU=2083,1155,843,2087,1077,2226(2),1041(2),970(2),2235(2),1081(2), 594(2) REF=Shimanouchi Ir=0.5235 ROSYM=3 V(3)=2.87 kcal HF298=-110.68 kJ. REF=BURCAT 1980 {HF298=-131.14+/-8.?kJ REF=Burcat G3B3 2003} MAX LST SQ ERROR Cp @ 1300 K 0.67 % . C2D6 Ethane-D6 T11/09C 2.D 6. 0. 0.G 200.000 5000.000 B 36.10601 1 7.82155625E+00 1.37254135E-02-5.11820398E-06 8.38922039E-10-5.06202933E-14 2 -1.72297081E+04-2.22819871E+01 1.61777433E+00 1.10671934E-02 4.24711481E-05 3 -6.47252457E-08 2.67861973E-11-1.45362551E+04 1.45812824E+01-1.33020467E+04 4 65844-97-5 and 64919-23-9 or 1681-47-6 C2D6N2 AZOMETHANE-D6 (CD3NNCD3) STATWT=1 SIGMA=2 IA=3.147 IB=24.215 IC=25.133 IR=0.765 ROSYM=3 V(0)=1700. NU=2234,2127,1569,1122,1044,1034,761, 523,2225,1027,803,2239,1049,896,261,2240,1115,1112,1051,921,900,304,(191,166 TORSIONAL FREQ) HF298=28.5 kcal. REF=PAMIDIMUKKALA,ROGERS &SKINNER JPCRD 11, (1982),82 MAX LST SQ ERROR Cp @ 200 K 0.68 % . C2D6N2 Azomethan T11/09C 2.D 6.N 2. 0.G 200.000 6000.000 B 64.11949 1 1.37217032E+01 1.34336059E-02-5.10940228E-06 8.56194827E-10-5.25856684E-14 2 8.27341216E+03-4.95773986E+01 2.89020118E+00 1.96281416E-02 4.62714140E-05 3 -8.14119563E-08 3.54717155E-11 1.23428851E+04 1.19006646E+01 1.43416750E+04 4 17222-37-6 C2D6O DIMETHYL-ETHER-D6 SIGMA=2 IA=3.2656 IB=11.2126 IC=12.3437 [Ir=0.9271 ROSYM=3 V(3)=951.3 cm-1]x2 NU=2248(2),2054(2),1059(6),1033,827,362,928,2202, 1162,872,2184,931 REF=KANAZAWA AND NUKADA Bull Soc Chim Japan 35,(1962),612 HF0=-45.9 kcal derived from HFO of C2H6O by Stull,Westrum & Sinke MAX LST SQ ERROR @ 200 & 1300 K 0.63 %. C2D6O dimeether T01/10C 2.D 6.O 1. 0.G 200.000 6000.000 B 52.10541 1 1.04077615E+01 1.30496338E-02-4.91668045E-06 8.18986720E-10-5.01138412E-14 2 -2.97797733E+04-3.14332679E+01 3.37986716E+00 1.30786744E-02 3.98833540E-05 3 -6.41158902E-08 2.70835823E-11-2.68927641E+04 9.54618357E+00-2.50653020E+04 4 22533-50-2 or 118449-56-2 C2F RADICAL STATWT=2 IB=7.8 NU=1100,400(2),2175 HF298=353.847 kJ REF=TSIV 91 Max Lst Sq Error Cp @ 1300 K 0.37% C2F tpis91C 2.F 1. 0. 0.G 200.000 6000.000 C 43.01980 1 5.26094396E+00 2.14579712E-03-8.07509859E-07 1.34379596E-10-8.21353206E-15 2 4.07468230E+04-3.14254580E+00 2.70218031E+00 1.27931571E-02-2.04432188E-05 3 1.78526199E-08-6.17934124E-12 4.13318085E+04 9.33996365E+00 4.25578275E+04 4 689-99-6 C2F2 DIFLUOROACETYLENE SIGMA=2 STATWT=1 B=0.1169959 NU=2576,1372,801.5, 279.7(2),202.8(2) REF=Burcat G3B3 HF298=2.86+/-1.55 kJ REF=ATcT C 2011 {HF298=-147.+/-20 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1300 K 0.30%. C2F2 T 7/11C 2.F 2. 0. 0.G 200.000 6000.000 B 62.01821 1 7.53993696E+00 2.75655100E-03-1.01925304E-06 1.67696082E-10-1.01706808E-14 2 -2.18678549E+03-1.32743125E+01 4.21917369E+00 1.74654857E-02-2.90187341E-05 3 2.55812733E-08-8.81243821E-12-1.48026999E+03 2.68488791E+00 3.43976975E+02 4 4605-17-8 C2F3 TRIFLUOROVINYL RADICAL STATWT=2 IAIBIC=5.2E-114 NU=925,1350,1250,1800, 500(2),250,550,300 HF298=-228.181+/-20 kJ REF=Gurvich 91 {HF298=-244 kJ REF=Orlov Zaripov Lebedev Russ Chem Bul 47,(1998),621.} Max Lst Sq Error Cp @ 1300 K 0.42%. C2F3 tpis91C 2.F 3. 0. 0.G 200.000 6000.000 C 81.01661 1 9.28002368E+00 3.72628116E-03-1.44027826E-06 2.43838247E-10-1.50793717E-14 2 -3.08448687E+04-1.92329718E+01 2.41464240E+00 2.68291562E-02-3.39283388E-05 3 2.31906358E-08-6.71131007E-12-2.90990246E+04 1.53576825E+01-2.74437210E+04 4 116-14-3 C2F4 TETRAFLUOROETHYLENE FC-1114 SIGMA=4 IAIBIC=16300. NU=1872,1340,1337, 778,551,218,394,406,1186,190,508,558 HF298=-675.34+/-2.0 kJ REF=ATcT A {HF298=-675.3+/-0.7 kJ REF=ATcT C 2011; HF298=-659.5+/-2.5 kJ REF=Gurvich 91; HF298=-658.6+/-2.9 REF=JANAF 69 & TRC 94} HF298(s)=-829.48+/-0.6 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.43% C2F4 FC-1114 ATcT/AC 2.F 4. 0. 0.G 200.000 6000.000 B 100.01501 1 1.14178412E+01 4.59161071E-03-1.77520928E-06 3.00598731E-10-1.85921260E-14 2 -8.54207001E+04-3.16445526E+01 1.99308667E+00 3.84734406E-02-5.32322754E-05 3 3.92122720E-08-1.19302747E-11-8.31300869E+04 1.53134111E+01-8.12242694E+04 4 3369-48-0 C2F5 PENTAFLOROETHYL RADICAL SIGMA=1 STATWT=2 IA=22.7083 IB=353.123 IC=42.8379 Ir=5.727 ROSYM=3 V(3)=1460. cm-1 NU=1415,1309,1259,1211,1136,820,693,598,579, 504,413,359,213.5,201 HF298=-215.565+/-2 kcal REF=Burcat G3B3 {HF298=-213.0 kcal REF=Chen Rauk & Tschuikow-Roux JCP 95,(1991),2774; HF298=-212.66+/-1.3 kcal REF=Chen et al JPCRD 4,(1975),441} Max Lst Sq Error Cp @ 1300 K 0.37% C2F5 PentaFluo T03/10C 2.F 5. 0. 0.G 200.000 6000.000 B 119.01342 1 1.45575510E+01 4.16794014E-03-1.72789494E-06 3.02375137E-10-1.90423730E-14 2 -1.13836077E+05-4.50857249E+01 2.35961717E+00 4.06759536E-02-3.97029086E-05 3 1.42583579E-08-3.10091084E-13-1.10664598E+05 1.70748780E+01-1.08475901E+05 4 76-16-4 C2F6 HEXAFLUOROETHANE (FC-116) SIGMA=6 STATWT=1 IA=29.9923 IB=IC=45.8147 IR=7.4980 V(3)=1595. cm-1 REF=Burcat G3B3 calc NU=1251(2),1250(2),1228,1117, 807,714,619(2),520(2),372(2),348,220(2) REF=Shimanouchi HF298=-1350.52+/-1.6 kJ REF= ATCT C {HF298=-1351.52 kJ REF=Burcat G3B3 calc HF298=-1343.9=/- 5.0 KJ REF=JANAF} Max Lst Sq Error Cp @ 1300 K 0.38% C2F6 FC-116 T 6/11C 2.F 6. 0. 0.G 200.000 6000.000 B 138.01182 1 1.70284831E+01 4.64174937E-03-1.92155485E-06 3.37538839E-10-2.13452416E-14 2 -1.68769576E+05-5.98112608E+01 1.56503771E+00 5.10909623E-02-5.07167534E-05 3 1.88993955E-08-7.73770882E-13-1.64755649E+05 1.89556430E+01-1.62429295E+05 4 927-84-4 C2F6O2 CF3-OO-CF3 SIGMA=2 STATWT=1 IA=30.3582 IB=105.2872 IC=105.9607 [Ir(CF3)=12.2737 ROSYM=3 V(3)=1000. cm-1 est.]x2 Ir(CF3O-O)=20.446 ROSYM=1 V(3)=0. cm-1 est. Nu=1334,1313,1293,1261(2),1167,997,895,891,699,679,616,606, 600,555,482,435,425,342,228,213 HF298=-350.049 kcal REF=Burcat G3B3 calc {F298=-360.2+/-3. kcal REF=Levy & Kennedy JACS 94 (1972) 3302} Max Lst Sq Error Cp @ 1200K 0.32% C2F6O2 CF3-O-O- T 7/11C 2.F 6.O 2. 0.G 200.000 6000.000 B 170.01062 1 2.13793914E+01 4.62585955E-03-1.89286532E-06 3.31185921E-10-2.09143364E-14 2 -1.83859193E+05-7.10291626E+01 1.44310163E+00 7.48245017E-02-9.87304349E-05 3 6.21661822E-08-1.52806934E-11-1.79149828E+05 2.81092702E+01-1.76150491E+05 4 2122-48-7 C2H ETHYNYL RADICAL SIGMA=1 STATWT=2 B0=1.457 NU=3328,372(2),1841 T0=4000 STATWT=4 B0=1.457 NU=3460,560(2),1850 REF=Kiefer, Sidhu, Kern, Xie,Chen, Harding 1992 HF298=568.056+/-0.3 kJ REF=ATcT A {HF298=567.9+/-0.2 kJ REF=ATcT C 2011; HF298=568.522+/-4 kJ REF= NIST Webbook 1999. HF298=567.4+/-1.5 kJ REF=Szalay Tajti & Stanton Mol Phys 103,(2005),xxx} MAX LST SQ ERROR Cp @ 400 K 0.34 % . C2H Ethynyl Rad T 5/10C 2.H 1. 0. 0.G 200.000 6000.000 B 25.02934 1 3.66270248E+00 3.82492252E-03-1.36632500E-06 2.13455040E-10-1.23216848E-14 2 6.71683790E+04 3.92205792E+00 2.89867676E+00 1.32988489E-02-2.80733327E-05 3 2.89484755E-08-1.07502351E-11 6.70616050E+04 6.18547632E+00 6.83210436E+04 4 29075-95-4 C2H+ cation SIGMA=1 STATWT=1 B0=1.46767 Nu=[3195],1820,549.5(2) REF=Jacox, Webbook 2009 + [] B3LYP/6-31G(d) HF298=1697.1+/-0.317 kJ REF=ATcT A 2005 {HF298=1945.6 kJ REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.30%. C2H+ T 2/09C 2.H 1.E -1. 0.G 298.150 6000.000 B 25.02879 1 4.23429716E+00 2.79475104E-03-9.77589574E-07 1.54920407E-10-9.15197318E-15 2 2.02671788E+05-6.37233067E-01 2.62938832E+00 1.05009497E-02-1.60266725E-05 3 1.35780538E-08-4.48449225E-12 2.02979243E+05 6.91188454E+00 2.04113051E+05 4 29075-95-4 C2H- anion SIGMA=1 STATWT=1 B0=1.3851 Nu=3318,1770,505(2) T0=23950. REF=Jacox Webbook 2009 HF298=274.776+/-0.493 kJ REF=ATcT A 2005 {HF298=274.7 +/-0.39 REF=ATcT C 2011; HF298=272.85 kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.25%. C2H- T 2/09C 2.H 1.E 1. 0.G 298.150 6000.000 B 25.02989 1 4.31880163E+00 2.68206530E-03-9.31912174E-07 1.47096995E-10-8.57837115E-15 2 3.15981623E+04-9.01036401E-01 2.86299829E+00 9.78832219E-03-1.48395995E-05 3 1.25039918E-08-4.10823935E-12 3.18674415E+04 5.90883392E+00 3.30477683E+04 4 593-61-3 C2HBr BROMOACETYLENE SIGMA=1 IB=21.0049 NU=3325,2085,618(3),295(2) HF298=275.88+/-2.12 kJ REF=ATcT C 2011 {HF298=67.50 kcal HF0=289.07 kJ REF=Martin Burcat JPC 108 (2004),7752} Max Lst Sq Error Cp @ 1300 K 0.27% C2HBr T 6/11C 2.H 1.BR 1. 0.G 200.000 6000.000 B 104.93334 1 6.63843588E+00 3.31215191E-03-1.16133396E-06 1.84423157E-10-1.09136217E-14 2 3.09398491E+04-8.55065894E+00 1.24163662E+00 3.18599297E-02-6.01323921E-05 3 5.47763742E-08-1.87827851E-11 3.18261654E+04 1.61625118E+01 3.31805482E+04 4 777890-18-3 ##!!## C2HBr2 DIBROMOVINYL RADICAL SIGMA=1 STATWT=2 IA=1.3539 IB= 141.3108 IC=142.6657 NU=3156,1647,1167,714,692,684,222.7,168.3,151.5 REF=IR(NIST) + B97-1/Aug-VTZ calc HF298=79.73 kcal REF=Martin Burcat JPC 108 (2004),7752 Max Lst Sq Error Cp @ 6000 K 0.29% DIBROMOVINYL Rad T02/04C 2.H 1.BR 2. 0.G 200.000 6000.000 B 184.83734 1 8.72858939E+00 3.86564166E-03-1.40557002E-06 2.28856470E-10-1.37851228E-14 2 3.70537064E+04-1.22420089E+01 3.90735018E+00 2.01719356E-02-2.29185829E-05 3 1.32196024E-08-2.97657283E-12 3.82376740E+04 1.19225925E+01 4.01214648E+04 4 598-16-3 C2HBr3 TriBromoEthylene SIGMA=1 IA=53.9874 IB=141.5181 IC=195.5043 Nu=3102,1536,1218,835,770,704,[511,425,239.5,167(2),108.2] REF=NIST Webbook 2000 IR + B97-1/Aug-VTZ[] HF298=34.46 kcal REF=Martin Burcat JPC 108 (2004), 7752 Max Lst Sq Error Cp @ 1300 K 0.29% C2HBR3 T02/04C 2.H 1.BR 3. 0.G 200.000 6000.000 B 264.74134 1 1.13478698E+01 4.29311143E-03-1.58086118E-06 2.59583491E-10-1.57282684E-14 2 1.33625344E+04-2.35492301E+01 3.77338993E+00 3.25157387E-02-4.40715090E-05 3 3.06046323E-08-8.51827665E-12 1.51034973E+04 1.38067404E+01 1.73408463E+04 4 143962-85-0 C2HBr4 1,1,2,2-Tetrabromoethyl Radical SIGMA=1 STATWT=2 IA=130.46699 IB=197.2737 IC=230.0634 Ired=34.053 ROSYM=1 V(3)=4571.cm-1 NU=3159,1242,1147,1119,831, 631,531,502,338,235,180,129.5,106.9,77.6 HF298=52.30+/-2 kcal HF0=65.64 kcal REF=Martin Burcat JPC A 108 (2004),7752 Max Lst Sq Error Cp @ 6000 K 0.34% C2HBR4 1,1,2,1 A04/05C 2.H 1.BR 4. 0.G 200.000 6000.000 B 344.64534 1 1.43466439E+01 4.59266344E-03-1.90433791E-06 3.30906808E-10-2.06740879E-14 2 2.13543342E+04-3.30720905E+01 5.74443922E+00 3.53866220E-02-4.56980575E-05 3 2.94359085E-08-7.52371010E-12 2.33818229E+04 9.62682719E+00 2.63182316E+04 4 777890-21-8 ##!!## C2HBr4 1,1,1,2-Tetrabromoethyl Radical CBr3CHBr SIGMA=1 STATWT=2 IA=120.5543 IB=194.2015 IC=209.6538 Ired=29.3667 ROSYM=3 V(3)=4571.cm-1 Nu=95.3,139,142, 183,230,233,396,433,566,659,770,115,1244,3214 HF298=58.23+/-2 kcal HF0=65.64 kcal REF= Martin & Burcat JPC 108 A (2004),7752 Max Lst Sq Error Cp @ 6000 K 0.31% C2HBR4 1,1,1,2 A04/05C 2.H 1.BR 4. 0.G 200.000 6000.000 B 344.64534 1 1.49021916E+01 4.09313174E-03-1.71942492E-06 3.00191012E-10-1.87917454E-14 2 2.42836440E+04-3.68514122E+01 5.49338769E+00 4.43775106E-02-7.21638780E-05 3 5.81949089E-08-1.83446315E-11 2.62232314E+04 8.36337126E+00 2.93023064E+04 4 75-95-6 C2HBr5 PENTABROMOETHANE STATWT=1 SIGMA=1 IA=194.3132 IB=194.3132 IC=290.9547 Ired=58.12 ROSYM=3 V(3)=4570.2 cm-1 NU=3191,1243,1158,1011,720, 709,621,590,476,241,200,196,160,146.2,142,110.4,105.1 HF298=27.03 kcal REF=Martin Burcat JPC 108 (2004),7752 {HF298=9.9 kcal Benson est} Max Lst Sq Error Cp @ 1300 K 0.30%. C2HBR5 T02/04C 2.H 1.BR 5. 0.G 200.000 6000.000 B 424.54934 1 1.66081581E+01 5.06290581E-03-2.03596140E-06 3.48536490E-10-2.15900552E-14 2 7.94235843E+03-4.44034839E+01 6.69308019E+00 4.34129740E-02-6.15643594E-05 3 4.36743888E-08-1.22540346E-11 1.01402274E+04 4.11773919E+00 1.36019465E+04 4 593-63-5 C2HCl CHLOROACETYLENE SIGMA=1 STATWT=1 IB=14.76 Nu=3340.7,2110,756,604(2), 326(2) REF=Gurvich 91 HF298=228.99+/-1.04 kJ REF=ATcT C {HF298=227.29+/-8 kJ REF=Burcat G3B3; HF298=213.8+/-42 kJ REF=JANAF; HF298=226.4+/-10 kJ REF=Manion JPCRD 31,(2002),123.} Max Lst Sq Error Cp @ 6000 K 0.27% C2HCL T 2/12C 2.H 1.CL 1. 0.G 200.000 6000.000 B 60.48204 1 6.53097134E+00 3.41057344E-03-1.19750540E-06 1.90362242E-10-1.12736805E-14 2 2.53105214E+04-9.41702620E+00 1.11105564E+00 3.10701253E-02-5.67940536E-05 3 5.06488266E-08-1.71128260E-11 2.62385382E+04 1.56170473E+01 2.75410096E+04 4 211235-51-7 C2HClF 1,1-ChloroFluoroVinyl Radical *CH=CFCl STATWT=2 SIGMA=1 IA=7.3539 IB=16.4588 IC=23.8128 NU=3347,1716,1101,822,608.5,578,519,403,359 HF298=24.348+/-4.kcal REF=Burcat G3B3 calc {HF298=20.8+/-10 kcal REF=NIST-94 ; Thergas est=7.51 kcal (wrong) PM3=28.02 kcal AM1=29.74 kcal} Max Lst sq Error Cp @ 1300 K 0.31%. C2HCLF 1,1-CLF A12/04C 2.H 1.CL 1.F 1.G 200.000 6000.000 B 79.48044 1 8.50937039E+00 4.01863606E-03-1.45196186E-06 2.35520678E-10-1.41529004E-14 2 9.20079581E+03-1.56313584E+01 7.65226273E-01 3.63165689E-02-5.63440044E-05 3 4.42113186E-08-1.36516970E-11 1.08268804E+04 2.17621692E+01 1.22523194E+04 4 359-10-4 C2HClF2 1,1-CHCl=CF2 CLORO-DIFLUORO-ETHYLENE FC-1122 SIGMA=1 IAIBIC=1.2873E 113 NU=1745,3130,1333,1199,845,970,433,579,201,751,572,243 HF298=-334. KJ REF=TSIV 79 Max Lst sq error Cp @ 1300 K 0.39% C2HCLF2-1,1 RUS 79C 2F 2H 1CL 1G 200.000 6000.000 B 98.47945 1 0.99982378E+01 0.56213876E-02-0.20890705E-05 0.34507576E-09-0.20992736E-13 2 -0.43955643E+05-0.23448017E+02 0.20480403E+01 0.29590895E-01-0.28065357E-04 3 0.11297923E-07-0.10168634E-11-0.41870475E+05 0.17086656E+02-0.40170738E+05 4 30860-28-7 C2HClF2 cis-CHF=CFCl E-CLORO-DIFLUORO-ETHYLENE FC-1131 SIGMA=1 IAIBIC=1.2873E 113 NU=1716,3137,1326,1159,854,1112,361,480,224,776,523,255 T0=850 HF298=-323.569 KJ REF=TSIV 79 Max Lst sq error Cp @ 1300 K 0.33% C2HClF2 cis T 5/10C 2.H 1.CL 1.F 2.G 200.000 6000.000 B 98.47885 1 1.07741254E+01 4.88393390E-03-1.81330472E-06 2.99400991E-10-1.82108802E-14 2 -4.29098362E+04-2.74852604E+01 1.87671484E+00 3.27524204E-02-3.28485477E-05 3 1.33543488E-08-1.00899170E-12-4.06671687E+04 1.75210551E+01-3.89161839E+04 4 2837-86-7 C2HClF2 trans-CFCl=CHF Z-CHLORO-1,2-DIFLUORO-ETHYLENE SIGMA=1 IAIBIC=1.2873E 113 NU=1708,3120,1290,1196,696,1150,397,578,200,776,467,310 T0=900 HF298=-323.103 KJ REF=TSIV 79 Max Lst sq error Cp @ 1300 K 0.33% C2HClF2 trans T 5/10C 2.H 1.CL 1.F 2.G 200.000 6000.000 98.47885 1 1.08488223E+01 4.83112522E-03-1.79774228E-06 2.97275265E-10-1.81003117E-14 2 -4.28882200E+04-2.80545125E+01 1.50013546E+00 3.48641970E-02-3.70444919E-05 3 1.71553941E-08-2.31385454E-12-4.05625315E+04 1.90687968E+01-3.88601373E+04 4 354-25-6 C2HCLF4 1-CHLORO-1,1,2,2-TETRA-FLUORO-ETHANE (HCFC-124a) CCLF2-CHF2 SIGMA=1 STATWT=1 IA=27.7730 IB=46,2350 IC=57.1202 Ir=6.9 estim ROSYM=1 V(3)=2518. cm-1 Nu=3125,1431,1413,1284,1203,1170,1144,988,838,635,551,450,420,346,316,242, 183 HF298=-217.112+/-2 kcal REF=Burcat G3B3 {HF298=-903.3 KJ REF=TRC 1989} Max Lst Sq Error Cp @ 1300 K 0.49%. CF2H-CCLF2 FC-124AT 5/10C 2.H 1.CL 1.F 4.G 200.000 6000.000 B 136.47565 1 1.50262669E+01 6.61107383E-03-2.66602912E-06 4.61258257E-10-2.88854389E-14 2 -1.15030488E+05-4.85186634E+01 3.34609369E+00 3.57200287E-02-2.29199635E-05 3 -1.17017318E-09 4.42769878E-12-1.11636940E+05 1.26127917E+01-1.09254377E+05 4 2837-89-0 C2HClF4 2-CHLORO-1,1,1,2-TETRAFLUORO-ETHANE (HCFC-124) CF3CHCLF SIGMA=1 STATWT=1 IA=26.6935 IB=47.9310 IC=58.7980 Ir=8.8797 calc ROSYM=3 V(3)=2448. cm-1 NU=3144,1412,1334,1316,1243,1191,1138,880,809,690,566,519,442,370,316,233, 184 HF298=-222.446+/-2 kcal REF=Burcat G3B3 {HF298=-924.7 kJ REF=TRC 1989} Max Lst Sq Error Cp @ 1300 K 0.47%. CF3-CHCLF FC-124 T 5/10C 2.H 1.CL 1.F 4.G 200.000 6000.000 B 136.47565 1 1.52097725E+01 6.25423453E-03-2.50601164E-06 4.32828112E-10-2.70979924E-14 2 -1.17782417E+05-4.95513145E+01 2.97475072E+00 3.67988470E-02-2.30890845E-05 3 -2.75090865E-09 5.43012093E-12-1.14254187E+05 1.44090868E+01-1.11938534E+05 4 430-58-0 C2HCL2F Diclorofluoroethylene (FC-1121) Equilibrium Mixture of 1,1- cis & trans as excited states. trans is 1,cis is 2 and 1,1 is 3. Sigma=1 IAIBIC=33400. Nu=3115,1650,1274,1097,853,815,447,766,532,326,193(2) T0=84 IAIBIC=36700. Nu=3106,1650,1239,1149,907,771,669,486,472,390,243,168 T0=1000. IAIBIC=39000. Nu=3112,1661,1295,1152,974,798,668,465,446,284,262,206 HF298=-168.648 kJ REF=Gurvich 91 Max Lst Sq Error Cp @ 1300 K 0.32%. C2HCL2F tpis91C 2.H 1.F 1.CL 2.G 200.000 6000.000 B 114.93314 1 1.09691500E+01 4.73571534E-03-1.76548202E-06 2.92239127E-10-1.78047046E-14 2 -2.43192990E+04-2.66541318E+01 2.45417198E+00 3.09044162E-02-2.99536924E-05 3 1.12271273E-08-4.18205355E-13-2.21462432E+04 1.65457942E+01-2.02835765E+04 4 306-83-2 C2HCl2F3 2,2-DICHLORO-1,1,1-TRIFLUORO-ETHANE (HCFC-123) CF3-CHCL2 SIGMA=1 STATWT=1 IA=40.9044 IB=50.5190 IC=75.5598 Ir=10.302 calcd V(3)=2800. cm-1 est. ROSYM=3 Nu=3173,1359,1291,1271,1232,1172,874,810,764,666,548,516,374,348, 261,210,184 HF298=-181.035 REF=Burcat G3B3 {HF298=-743.9 KJ REF=TRC 89} Max Lst Sq Error Cp @ 1300 K 0.45% CF3-CCL2H FC-123 T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 B 152.92995 1 1.56625902E+01 5.87170026E-03-2.37405900E-06 4.12118722E-10-2.58820189E-14 2 -9.70174588E+04-5.08181942E+01 2.84643751E+00 4.16333276E-02-3.58348291E-05 3 9.82621644E-09 1.07531569E-12-9.35022937E+04 1.52680777E+01-9.10998291E+04 4 354-23-4 C2HCl2F3 1,2-DICHLORO-1,1,2-TRIFLUORO-ETHANE (HCFC-123a) CF2CL-CHCLF SIGMA=1 STATWT=1 IA=28.7570 IB=66.0981 IC=77.8201 Ir=12.132 calcd ROSYM=1 V(3)=1574. cm-1 estim HF298=-171.944+/-2. kcal {HF298=-710.0 kJ REF=TRC 89} Max Lst Sq Error Cp @ 1300 K 0.33%. CF2Cl-CHCLF 123A T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 B 152.92995 1 1.57506532E+01 5.20068067E-03-1.99789614E-06 3.37030898E-10-2.07960407E-14 2 -9.23238608E+04-4.91888084E+01 3.09867538E+00 4.20665886E-02-3.74858060E-05 3 9.88731137E-09 1.70290326E-12-8.90078436E+04 1.54716537E+01-8.65250864E+04 4 812-04-4 C2HCl2F3 1,1-DICHLORO-1,2,2-TRIFLUORO-ETHANE CFCL2-CHF2 SIGMA=1 STATWT=1 IA=42.0756 IB=48.4184 IC=72.0226 Ir=8.3084 calc ROSYM=1 V(3)=2800 cm-1 est Nu=3132,1415,1413,1232,1162,1147,983,857,817,560,454,405,345,333,270,226,174.5 HF298=-169.690+/-2 kcal REF=Burcat G3B3 {HF298=-702.1 kJ REF=TRC 89} Max Lst Sq Error Cp @ 1300 K 0.48%. C2HCl2F3 CFCL2C T 5/10C 2.H 1.CL 2.F 3.G 200.000 6000.000 B 152.92995 1 1.55610848E+01 6.09996908E-03-2.48135607E-06 4.31723583E-10-2.71382312E-14 2 -9.12515676E+04-4.88921795E+01 3.60739669E+00 3.93692225E-02-3.46985212E-05 3 1.16053898E-08-2.99204578E-13-8.79324545E+04 1.28637631E+01-8.53908360E+04 4 79-01-6 C2HCl3 TRICHLOROETHYLENE SIGMA=1 STATWT=1 IA=21.9872 IB=56.0249 IC=78.0121 NU=3356,1660,1293,923,835,807,627,470,386,278,205,173 HF298=-11.22 kJ REF=Burcat G3B3 {HF298=-19.1 kJ REF=TSIV 1979; HF298=-17.5 +/-3.0 kJ HF0=-14.0 kJ REF=Manion JPCRD 31 (2002),123} Max Lst Sq Error Cp @ 1300 K 0.32% C2HCl3 Trichloro T05/08C 2.CL 4. 0. 0.G 200.000 6000.000 B 165.83220 1 1.07946029E+01 4.78341644E-03-1.75748500E-06 2.88222391E-10-1.74502071E-14 2 -5.24080882E+03-2.45413236E+01 2.52875646E+00 3.46949768E-02-4.51599761E-05 3 3.00517281E-08-8.02417876E-12-3.30277626E+03 1.64273194E+01-1.35013031E+03 4 23273-90-7 C2HCl4 TETRACHLOROETHYL RADICAL (CHCl2CCl2*) STATWT=2 SIGMA=1 IA=49.7712 IB=78.35509 IC=92.2811 IR=14.7906 ROSYM=1 V(3)=2580 cm-1 REF=Burcat G3B3 NU=1023,2984,812,778,706,618,1265,1210,382,326,314,279,231,168 REF=Skinner & Rabinovich Bull Soc Chim Belg 82,(1973),305 HF298=21.82 kJ REF=Burcat G3B3 {HF298=45. KJ REF=THERM program} Max Lst Sq Error Cp @ 1300 K 0.36% C2HCL4 CHCl2=CCl2 A04/05C 2.H 1.CL 4. 0.G 200.000 6000.000 B 166.84014 1 1.45236396E+01 4.29972946E-03-1.77166296E-06 3.07646634E-10-1.92515584E-14 2 -2.57510890E+03-4.04511621E+01 3.15151526E+00 4.41094266E-02-5.75511181E-05 3 3.73697567E-08-9.73947933E-12 1.63836575E+02 1.62607402E+01 2.62477813E+03 4 76-01-7 C2HCl5 Pentachloroethane STATWT=1 SIGMA=1 IA=73.7496 IB=88.8265 IC=115.0446 IR=19.787 ROSYM=3 V(3)=3788 CM-1 Nu=3005,1257,1212,1020,946,911,824,775,726, 586,[327,322,280,239,225,174.1,161.7] REF= Webbook 2000 IR+Burcat [] G3B3 calc. HF298=-160.41 kJ HF0=-153.83 kJ REF=Burcat G3B3 calc {HF298=-155.9 kJ REF=J. Manion JPCRD 31,(2002),123; HF298=-145. kJ REF= Kirkbride J. Appl. Chem. 6, (1956),11-21.} Max Lst Sq Error Cp @ 6000 K 0.42% C2HCl5 A04/05C 2.H 1.CL 5. 0.G 200.000 6000.000 B 202.29284 1 1.61889108E+01 6.02755857E-03-2.52297714E-06 4.42668370E-10-2.78828019E-14 2 -2.51861039E+04-5.01366047E+01 3.85594982E+00 4.56073672E-02-4.99565523E-05 3 2.45552722E-08-3.95375908E-12-2.20748312E+04 1.21373851E+01-1.92927785E+04 4 2210-34-6 C2HD Acetylene-D1 SIGMA=1 STATWT=1 IB=2.8315 Nu=3336,2584,1854,687(2),518(2) REF=Shimanouchi 1972 NIST Webbook HF298=53.88 kcal REF=Burcat average of C2H2 and C2D2 Max Lst Sq Error Cp @ 700 K 0.16%. C2DH Acetylene-D T 7/12C 2.D 1.H 1. 0.G 200.000 6000.000 C 27.04344 1 5.10652350E+00 4.65612914E-03-1.63865093E-06 2.60797377E-10-1.54544311E-14 2 2.52681249E+04-5.37628228E+00 7.67914460E-01 2.68331678E-02-4.67189551E-05 3 4.16149492E-08-1.41277317E-11 2.60289002E+04 1.47002327E+01 2.71133140E+04 4 2713-09-9 C2HF FLUOROACETYLENE SIGMA=1 IB=8.645 NU=3357,2239,1061,583(2),367(2) HF298=104.419+/-0.93 kJ REF=ATcT C 2011 {HF298=41.69 HF0=41+/-25 kJ REF=Gurvich 91; HF298=125.5+/-63 KJ REF=JANAF} Max Lst Sq Error Cp @ 1300 K 0.30 %. C2HF T 7/11C 2.H 1.F 1. 0.G 200.000 6000.000 B 44.02774 1 6.20949775E+00 3.69584855E-03-1.29973578E-06 2.06830940E-10-1.22578311E-14 2 1.04017383E+04-8.93525071E+00 1.30649331E+00 2.77924488E-02-4.86268691E-05 3 4.25956865E-08-1.42675759E-11 1.12860035E+04 1.39346815E+01 1.25586475E+04 4 34500-59-9 C2HF+ FluoroAcetylene SIGMA=1 STATWT=2 B0=0.32447 Nu=3363,2257,1168,642, 569.5,417,330 HF298=1195.77+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.31%. C2HF+ T 2/16C 2.H 1.F 1.E -1.G 298.150 6000.000 B 44.02719 1 6.08392680E+00 3.81321536E-03-1.34329275E-06 2.14017342E-10-1.26946315E-14 2 1.41680282E+05-7.64937651E+00 1.97036780E+00 2.20383738E-02-3.39357786E-05 3 2.71918578E-08-8.50964869E-12 1.42500354E+05 1.19687919E+01 1.43817254E+05 4 207602-04-8 C2HF2 CHF=CF*(E) DiFluoroEthyl Radical SIGMA=1 STATWT=2 IA=1.031 IB= 20.795 IC=21.826 NU=3052,1568,1260,1163,1049,685,518,298,296 HF298=-42.5+/-17.9 kJ REF=Zachariah, Westmoreland, Burges, Tsang & Melius J. Phys. Chem. 100, (1996), 8737. Max Lst Sq Error Cp @ 1300 K 0.40%. C2HF2 CHF=CF(E) T 6/02C 2.H 1.F 2. 0.G 200.000 6000.000 B 63.02615 1 7.87499232E+00 4.77134517E-03-1.76600789E-06 2.90903847E-10-1.76623863E-14 2 -8.08846630E+03-1.36036843E+01 3.08690083E+00 1.60213261E-02-7.49407266E-06 3 -3.65234768E-09 3.19176449E-12-6.67208283E+03 1.15973919E+01-5.11154596E+03 4 359-11-5 C2HF3 CHF=CF2 TriFluoroEthylene SIGMA=1 IAIBIC=5043. Nu=3150,1788,1362,1264, 1171,929,623,485,232,750,555,305 HF298=-487.84+/-8.21 kJ REF=ATcT C 2011 {HF298=-490.78 kJ REF=TRC 12/83; HF298=-491+/-9 kJ REF=Gurvich 91; HF298=-485.6+/-14. kJ REF=Zachariah, Westmoreland, Burges, Tsang & Melius J. Phys. Chem. 100, (1996),8737.} Max Lst Sq Error Cp @ 1300 K 0.43%. C2HF3 CHF=CF2 T 6/11C 2.H 1.F 3. 0.G 200.000 6000.000 B 82.02455 1 9.56303811E+00 6.03922396E-03-2.24656246E-06 3.71316848E-10-2.25981353E-14 2 -6.23666082E+04-2.23573620E+01 2.00354119E+00 2.74140646E-02-2.30032301E-05 3 7.09389407E-09 1.96148641E-13-6.03000360E+04 1.65697402E+01-5.86733313E+04 4 354-33-6 C2HF5 PENTAFLUOROETHANE (HFC-125) SIGMA=1 IA=23.1057 IB=34.8656 IC=42.1831 IR=6.2020 ROSYM=3 V(3)=1460. cm-1 REF=Burcat G3B3 calc Nu=3008,1393,1309,1218, 1111,867,725,577,523,361,246,1359,1198,1145,508,413,216 REF=Chen et al JPCRD 4, (1975),441 HF298=-1120.0 kJ REF=Burcat G3B3 calc {HF298=-264. KCAL REF=Chen et al JPCRD 4 (1975),441}. Max Lst Sq Error Cp @ 1300 0.42% C2HF5 A 4/05C 2.H 1.F 5. 0.G 200.000 6000.000 B 120.02136 1 1.45281312E+01 6.80984691E-03-2.67132939E-06 4.54433791E-10-2.81433657E-14 2 -1.40296859E+05-4.67174252E+01 2.56680624E+00 3.63877723E-02-1.93606756E-05 3 -9.02362714E-09 8.52266342E-12-1.36902027E+05 1.56968804E+01-1.34704270E+05 4 2612-62-6 HCCN singlet HC**-CN STATWT=1 SIGMA=1 [IA=0.1513 IB=7.6445 IC=7.6765] NU=3229,1735,1178.6,[937],383,128,9 REF=Jacox Webbook 2009; [] Burcat G3B3 HF298=125.849+/-2. kcal REF=Burcat G3B3 {HF298=126.5+/-3. kcal REF=Poutsma et al JPC A 106,(2002),1073} Max Lst Sq Error Cp @ 6000 K 0.32%. HCCN singlet T04/09C 2.H 1.N 1. 0.G 200.000 6000.000 B 39.03608 1 5.97312873E+00 3.56298326E-03-1.27603687E-06 2.05620620E-10-1.22948660E-14 2 6.12120950E+04-5.07922603E+00 4.62983141E+00 4.31798004E-03 4.65184927E-06 3 -9.03601845E-09 3.88975861E-12 6.17319309E+04 2.58603630E+00 6.33293142E+04 4 2612-62-6 C2HN Triplet HC*=C=N* SIGMA=1 STATWT=3 IA=0.0320 IB=7.6445 IC=7.6765 Nu=3406,1800,1248,475,452,389 HF298=113.876+/-2. kcal REF=Burcat G3B3 calc {HF298=115.6+/-5 kcal REF=Poutsma et al JPC A 1006,(2002),1073; HF0=609.241+/- 100. kJ REF=Gurvich 89} Max Lst Sq Error Cp @ 1300 K 0.31% HCCN Triplet T04/09C 2.H 1.N 1. 0.G 200.000 6000.000 B 39.03608 1 6.03819684E+00 3.42241197E-03-1.20689924E-06 1.92501169E-10-1.14296828E-14 2 5.52217510E+04-5.90235869E+00 2.66957824E+00 1.90287196E-02-3.17732835E-05 3 2.83581882E-08-9.84842149E-12 5.59019871E+04 1.01148044E+01 5.73143654E+04 4 4471-47-0 C2HNO CYANOKETENE NC-CHO SIGMA=1 STATWT=1 IA=1.2675 IB=16.7941 IC=18.0617 NU=3018,2347,1800,1425,1004,932,628,313,222 HF298=10.545 kcal HF0=10.994 kcal REF=Burcat G2B3 Calc Max Lst Sq Error Cp @ 1300 K 0.48% NCCHO T06/04C 2.H 1.N 1.O 1.G 200.000 6000.000 B 55.03548 1 6.42261995E+00 6.03502826E-03-2.21102350E-06 3.61593143E-10-2.18401729E-14 2 2.82171279E+03-6.42840578E+00 3.63362859E+00 1.18741728E-02-5.03742673E-06 3 -8.99834820E-10 1.01583787E-12 3.74108769E+03 8.57237760E+00 5.30641974E+03 4 32038-80-5 C2HNO2 Nitroacetylene HCC-NO2 SIGMA=1 STATWT=1 IA=6.4119 IB=18.5936 IC=25.0056 Nu=3494,2241,1632,1339,935,764,715,643,611,602,273,206 REF=Burcat B3LYP calc HF298=66.6 kcal G3B3 calc REF=Politzer Lane Concha JPC A 108, (2004), 3493-98 Max Lst Sq Error Cp @ 1300 K 0.39%. HCCNO2 A 1/05C 2.H 1.N 1.O 2.G 200.000 6000.000 B 71.03488 1 9.24323493E+00 6.11883233E-03-2.22735280E-06 3.63050837E-10-2.18882152E-14 2 3.00082130E+04-2.07147538E+01 1.34403396E+00 3.33183494E-02-3.93939158E-05 3 2.41124634E-08-5.90505390E-12 3.19357897E+04 1.87890785E+01 3.35142299E+04 4 N/A (244294-17-5 for 1,1-Dinitroetylene radical) C2H(NO2)2 1,2-Dinitroethylene-trans radical NO2-HC=C*NO2 SIGMA=1 STATWT=2 IA=15.5706 IB=64.8436 IC=70.3382 Ir(NO2)=5.8010 ROSYM=2 V(3)=1753 cm-1 (5.04 kcal) Ir(NO2)=5.8635 ROSYM=2 V(3)=1700 cm-1 Nu=3263,1744,1671,1586, 1375,1334,1237,910,889,817,790,701,656,627,553,465,307,228,117 HF298=78.489 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.44% NO2-HC=C*NO2 1 T 3/08C 2.H 1.N 2.O 4.G 200.000 3500.000 B 117.04042 1 1.65742874E+01 7.40297624E-03-2.99655898E-06 5.16982382E-10-3.22543486E-14 2 3.30993324E+04-5.45844892E+01 3.09928568E+00 3.91027214E-02-1.69246052E-05 3 -1.51336829E-08 1.13217137E-11 3.70090163E+04 1.61401993E+01 3.94969729E+04 4 53566-50-0 C2HN7O2 Cy 5-Azido-2-nitrotriazole SIGMA=1 STATWT=1 IA=18.0999 IB=148.8712 IC=166.9710 Ir(NO2)=5.96 ROSYM=2 V(3)=480. cm-1 Ir(N3)=4.17776 ROSYM=2 V(3)=800. cm-1 Nu=3641,2311,1657,1581,1523,1485,1411,1389,1294,1142,1119,1044, 1028,836,791,752,710,643,602,587,541,535,433,367,345,207,179,111 REF=Burcat B3LYP/6-31G(d) HF298=121.6+/-3 kcal REF=Osmont Catoire et al C&F 151,(2007), 262 Max Lst Sq Error Cp @ 1300 K 0.51% C2HN7O2 5-Azido T 5/13C 2.H 1.N 7.O 2.G 200.000 6000.000 B 155.07532 1 1.91642157E+01 1.33214159E-02-5.14133608E-06 8.63897515E-10-5.30265239E-14 2 5.35309055E+04-6.72720933E+01 3.05410367E+00 5.51941633E-02-3.95348129E-05 3 6.47426120E-09 2.96745122E-12 5.81624496E+04 1.67113683E+01 6.11911466E+04 4 51095-15-9 C2HO KETENYL RAD T0=0 SIGMA=1 STATWT=2 A0=34.99 B0=0.3640 C0=0.3602 NU=3371,2099,1249,568,506,511 T0=643 STATWT=2 B0=0.3597 Nu=3485,2108,1302, 398(2),522(2) T0=33423.92 STATWT=4 SIGMA=1 B0=0.324 Nu=3485,2338,1037, 416(2),365(2) REF=Osborn, Mordaunt, Choi, Bise, Neumark, JCP 106,(1997),10087 Molecular data for the ground states and nu1 and nu2 for the excited states were taken from ab initio calculations of Szalay, Fogarasi, Nemes, Chem. Phys. Lett. 263,(1996) 91. For the lowest non-linear level the CCSD(T)/PVTZ basis set data were used except for the missing nu5 frequency which was taken from EOMIP-CCSD/TZ2P (table 1). The Renner-Teller split yields a linear conformation. For that conformation CCSD(T)/TZ2P data were used (table2). For the excited state, nu1 and nu2 were taken from the EOM-IP/TZ2P data (table 3). The remaining data for the excited state were taken from: Jacox JPCRD 27,(1998), 115-393. HF298=178.242+/-0.68 REF=ATcT A {HF298=177.97+/-0.59 kJ REF=ATcT C 2011; HF298=178.3+/-1.5 kJ REF=Szalay, Tajti & Stanton Mol Phys. 103,(2005), xxx; HF298=42.4+/- 2.1 kcal REF=Oakes, Jones, Blerbaum & Ellison JPC 87, (1983),4810} MAX LST SQ ERROR Cp @ 1300 K 0.31% HCCO T 4/09H 1.C 2.O 1. 0.G 200.000 6000.000 B 41.02874 1 5.91479333E+00 3.71408730E-03-1.30137010E-06 2.06473345E-10-1.21476759E-14 2 1.93596301E+04-5.50567269E+00 1.87607969E+00 2.21205418E-02-3.58869325E-05 3 3.05402541E-08-1.01281069E-11 2.01633840E+04 1.36968290E+01 2.14444387E+04 4 92056-63-8 C2HO+ Ketenyl Radical Cation HCC=O+ SIGMA=1 STATWT=1 IA=0.1345 IB=7.9521 IC=8,0866 Nu=3164,2189,1066.5,650,472,376 REF=Burcat G3B3 HF298=1147.93+/-2.4 kJ REF=ATcT C 2011 {HF298=1218.43+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.32% C2HO+ HCC=O+ T 8/12C 2.H 1.O 1.E -1.G 298.150 6000.000 B 41.02819 1 5.82705786E+00 3.65723891E-03-1.30039641E-06 2.08437134E-10-1.24142257E-14 2 1.36032672E+05-5.16976803E+00 2.57683121E+00 1.79742137E-02-2.70853911E-05 3 2.18090024E-08-6.89473291E-12 1.36695732E+05 1.03779161E+01 1.38063458E+05 4 64066-01-9 C2HO- Ketenyl Radical Anion HCC=O- SIGMA=1 STATWT=1 IA=0.0744 IB=5.8959 IC=7.9703 Nu=3320,2133,1244,607,597,498 REF=Burcat G3B3 HF298=-53.565+/-0.85 kJ REF=ATcT C 2011 {HF298=51.28+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.33%. C2HO- HCC=O- T 8/12C 2.H 1.O 1.E 1.G 298.150 6000.000 B 41.02929 1 5.60971366E+00 3.82836093E-03-1.35764427E-06 2.17297828E-10-1.29311469E-14 2 -8.44355861E+03-4.67310547E+00 2.23678465E+00 1.76979054E-02-2.49377162E-05 3 1.91894810E-08-5.90165782E-12-7.71067831E+03 1.16948748E+01-6.44235198E+03 4 N/A C2HO3 KethynylPeroxide radical *O-O-CH=C=O SIGMA=1 STATWT=2 IA=1.6289 IB=34.1496 IC-35.7785 Ir(-OO*)=3.250 ROSYM=1 V(3)=272 cm-1 Nu=3274,2229, 1379,1176,1130,1016,615,535,474,441,191 HF298=18.442+/-2. kcal REF=Burcat G3B3 {HF298=19.2+/-0.9 kcal REF=Green et al JPC A 116,(2012),17 } Max Lst Sq Error Cp @ 6000 K 0.38%. C2HO3 KetenylPer T 4/15C 2.H 1.O 3. 0.G 200.000 6000.000 B 73.02754 1 9.07428877E+00 5.94566862E-03-2.20056840E-06 3.58343812E-10-2.15111520E-14 2 5.88271686E+03-1.67356820E+01 3.74288491E+00 1.97626388E-02-1.25133311E-05 3 3.61174608E-12 2.16041728E-12 7.39552052E+03 1.10045242E+01 9.28032175E+03 4 79010-88-1 C2HS* Ethyne thio radical HCCS* SIGMA=1 STATWT=2 B0=0.194292 Nu=3486,1937, 803.5,616,419,351,286 HF298=86.215+/-2. kcal REF=Burcat G3B3 {HF298=87.39 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 700 & 1300 K 0.25%. C2HS EthyneThio T 4/14C 2.H 1.S 1. 0.G 200.000 6000.000 B 57.09534 1 6.72447751E+00 3.19340362E-03-1.11010813E-06 1.75327390E-10-1.03378153E-14 2 4.11079447E+04-9.62283000E+00 1.58621295E+00 2.93643266E-02-5.39525066E-05 3 4.85274684E-08-1.65527388E-11 4.19953256E+04 1.41395403E+01 4.33848248E+04 4 2143-69-3 CH2C VINYLIDENE RADICAL SIGMA=2 STATWT=1 IA=0.29432 IB=2.17453 IC=2.46885 NU=3344,3239,1710,1288,787,444 REF=OSAMURA, SCHAFER, GRAY & MILER J.A.C.S. 103 (1981) 1904. HF298=412.272+/-0.61 kJ REF=ATcT C 2011 {HF0=414.489 kJ REF=Chen, Jonas,Kinsey & Field J Chem Phys 91,(1989),3976; HF298=413.36+/-1.8 kJ REF=ATcT A} Max Lst Sq Error Cp @ 6000 K 0.35%. C2H2 Vinylidene T 7/11C 2.H 2. 0. 0.G 200.000 6000.000 B 26.03728 1 4.27807305E+00 4.75622626E-03-1.63007378E-06 2.54622680E-10-1.48860086E-14 2 4.80140478E+04 6.39978600E-01 3.28154941E+00 6.97642650E-03-2.38527914E-06 3 -1.21077631E-09 9.82041734E-13 4.83191706E+04 5.92035686E+00 4.95846418E+04 4 66295-36-1 CCH2- Vinylidene anion SIGMA=2 STATWT=2 IA=0.2799 IB=2.3390 IC=2.6189 Nu=2779,2688,[1485,1305],894,761 REF=Burcat G3B3 [] Jacox Webbook HF298=359.01 +/-1.87 kJ REF=ATcT A 2005 {HF298=357.947+/-0.8 kJ REF=ATcT C 2011; HF298=354.58+/-8 kJ REF=Burcat G3B3 HF298=385+/-15 kJ REF=Ervin Gronert et al JACS 112,(1990),5750} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.53%. C2H2- Vinylidene T 1/11C 2.H 2.E 1. 0.G 298.150 6000.000 B 26.03783 1 4.23406282E+00 5.23166129E-03-1.90207794E-06 3.09415962E-10-1.86174915E-14 2 4.14694210E+04 8.80206279E-01 2.71198095E+00 6.76920203E-03 1.34829762E-06 3 -5.17293129E-09 2.19789533E-12 4.20665582E+04 9.50496771E+00 4.31787321E+04 4 74-86-2 C2H2 ACETYLENE SIGMA=2 B0=1.1766 NU=3372.83,1973.8,3283.83,612.88(2),730.29(2) X11=-18.57,X12=-13.09 X13=-102.39 X14=-16.54 X15=-10.85 X22=-7.92 X23=-2.83 X24=-12.70 X25=-1.38 X33=-30.95 X34=-8.22 X35=-8.68 X44=3.3 X45=-5.24 X55=-2.27 G44=-1.36 G55=3.45 ALPHA1=6.83E-3 ALPHA2=6.3E-3 ALPHA3=5.6E-3 ALPHA4=-1.3E-3 ALPHA5=-2.2E-3 D0=1.598E-6 T0=25000(3),35000(6),42198(1),50000(3),54116(1) REF=TSIV HF298=228.2+/-0.8 kJ HF0=228.769 {HF298=228.32+/-0.15 kJ REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.24% C2H2,acetylene g 1/91C 2.H 2. 0. 0.G 200.000 6000.000 A 26.03728 1 4.65878489E+00 4.88396667E-03-1.60828888E-06 2.46974544E-10-1.38605959E-14 2 2.57594042E+04-3.99838194E+00 8.08679682E-01 2.33615762E-02-3.55172234E-05 3 2.80152958E-08-8.50075165E-12 2.64289808E+04 1.39396761E+01 2.74459950E+04 4 25641-79-6 C2H2+ Acetylen cation SIGMA=2 STATWT=2 IB=2.5385 Nu=3398,3298,1905,778,749, 711,600 REF=Burcat G3B3 HF298=1333.918+/-0.193 kJ REF=ATcT C 2011 {HF298=318.88+/-0.067 kcal REF=Ruscic ATcT A Table.} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.32% C2H2+ Acetylene T 9/11C 2.H 2.E -1. 0.G 298.150 6000.000 B 26.03673 1 4.73377797E+00 4.74945750E-03-1.61753088E-06 2.51560123E-10-1.46612317E-14 2 1.58688657E+05-3.80939790E+00 5.04052436E-01 2.41659024E-02-3.65855472E-05 3 2.88795470E-08-8.86135114E-12 1.59478506E+05 1.61450844E+01 1.60432545E+05 4 590-12-5 C2H2Br2 1,2-DiBromoEthylene trans SIGMA=2 STATWT=1 IA=1.646 IB=141.4881 IC=143.1342 NU=3260,3256,1648,1291,1193,940,761,749,676,218,201,176 HF298=23.73 kcal REF=Burcat G3B3 calc. {HF298=101.9+/-8. kJ HF0=121.55 kJ REF=NIST 94 + THERGAS estimates} Max Lst Sq Error Cp @ 6000 K 0.35% DIBROMOETHYLENE T03/04C 2.H 2.BR 2. 0.G 200.000 6000.000 B 185.84528 1 8.71830574E+00 6.46729755E-03-2.32172026E-06 3.74707113E-10-2.24292533E-14 2 8.95990052E+03-1.45931197E+01 3.92133171E+00 1.60428828E-02-1.49792112E-07 3 -1.49285034E-08 8.33024182E-12 1.04003743E+04 1.08945560E+01 1.22556831E+04 4 79-27-6 C2H2Br4 1,1-2,2-TetraBromoEthane CHBr2CHBr2 SIGMA=2 STATWT=1 IA=135.0897 IB=157.4620 IC=289.8120 Ir=44.767 ROSYM=3 V(3)=4505 cm-1 Nu=113,142.8, 179.7(2),221,267,575,607,652,694,1043,1151,1153,1169,1325,3196,3208 HF298=32.719 kJ REF=Burcat G3B3 {HF298=53.35 kJ HF0=89.89 kJ REF=PM3 calc} Max Lst Sq Error Cp @ 6000 K 0.38% CHBr2CHBr2 T 5/08C 2.H 2.BR 4. 0.G 200.000 6000.000 B 345.65328 1 1.38384295E+01 7.38727913E-03-2.84064783E-06 4.75293725E-10-2.90500582E-14 2 -1.05439074E+03-3.42535742E+01 5.80270227E+00 3.15075021E-02-2.75658232E-05 3 8.55036556E-09 5.36557671E-13 1.03106058E+03 6.66453492E+00 3.93515433E+03 4 50663-45-1 C2H2Cl CHCl=CH* Radical SIGMA=1 STATWT=2 IA=1.4503 IB=13.2980 IC=14.7483 Nu=3322,3230,1651,1241,843,805,649,648,350 HF298=274.767+/-8 kJ HF0=277.937 kJ REF=Burcat G3B3 calc. {HF298=275. kJ REF=Gao,Marshall et al 6th Int. Conf. Chem. Kinet NIST July 2005 p.131 exper.; HF298=262.75 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.35%. CHCL=CH* A 8/05C 2.H 2.CL 1. 0.G 200.000 6000.000 B 61.48998 1 6.57992662E+00 5.50498054E-03-1.93056595E-06 3.06672838E-10-1.81536735E-14 2 3.05524286E+04-7.26735678E+00 1.75764780E+00 2.07031239E-02-1.84481964E-05 3 6.31043021E-09 1.19854774E-13 3.17529714E+04 1.70686824E+01 3.30467417E+04 4 2317-91-1 C2H2ClF 1,1-ChloroFluoroEthylene SIGMA=1 STATWT=1 IAIBIC=3182.8 E-117 Nu=3064, 3016,1656,1383,1186,947,836,699,607,515,432,371 REF=Gurvich 1979+1991 HF0=-159.0+/-15 kJ HF298=-165.393 kJ Max Lst Sq Error Cp @ 1300 K 0.42%. C2H2ClF 1,1-FCl T 9/02C 2.H 2.F 1.CL 1.G 200.000 6000.000 B 80.48868 1 8.38519082E+00 6.88965435E-03-2.50358771E-06 4.07384367E-10-2.45254671E-14 2 -2.31789264E+04-1.68056385E+01 9.12415579E-01 3.11141994E-02-3.24490541E-05 3 1.67416393E-08-3.16508383E-12-2.12920536E+04 2.09030401E+01-1.98920923E+04 4 75-35-4 C2H2Cl2 1,1-Dichloroethylene SIGMA=2 STATWT=1 IA=110.911595 IB=24.154963 IC=35.066515 NU=3130,3035,[1624,1390,1086,869],800,[614,593],460,372,299 HF298=2.2+/-1.4 kJ REF=NIST Webbook 2000, IR[] + Shimanouchi. HF Mansson et al J. Chem Therm.3, (1971),547-551. {HF298=2.3+/-1.4 kJ REF=Gurvich 79} Max Lst sq Error Cp @ 1300 K 0.39%. C2H2CL2 1,1- T10/10C 2.H 2.CL 2. 0.G 200.000 6000.000 B 96.94328 1 8.72532719E+00 6.52036240E-03-2.35515054E-06 3.81702547E-10-2.29160447E-14 2 -3.05938603E+03-1.79281778E+01 1.09096136E+00 3.38226307E-02-4.14124457E-05 3 2.66327558E-08-6.88457658E-12-1.24748716E+03 1.99995964E+01 2.64597673E+02 4 540-59-0 C2H2CL2 Dichloroethylene. 1,1, cis, and trans isomers in equilibrium. 1,1, cis, and trans isomers are included as excited states. 1,1 is state 1, cis is state 2, and trans is state 3. SIGMA 2. STATWT=1. IAIBIC=10170. Nu=1622.5,3045.8, 1389.6,604,304,675.6,3133.7,1086.1,795.8,372.5,868.6,456.3, T0=150. [state 2] SIGMA=2 IAIBIC 10000. Nu=1593,3090,1190,720,173,876,406,3088,1303,857,571,697 T0=270. [state 3] SIGMA=2 IAIBIC 5100. Nu=1586,3083,1274,846,350,898,227,763, 3095.6,1200,828,250 HF298=3.410 kJ REF=Gurvich 91 C2H2CL2 T 5/10C 2.H 2.CL 2. 0.G 200.000 6000.000 B 96.94268 1 8.69447423E+00 6.54382105E-03-2.36250428E-06 3.82759308E-10-2.29733966E-14 2 -2.90045984E+03-1.66953847E+01 3.16930340E+00 2.08998746E-02-1.24510950E-05 3 -1.40963241E-09 3.02712632E-12-1.35237424E+03 1.19943240E+01 4.10126393E+02 4 23273-89-4 C2H2CL3 1,1,1-TrichloroEthane Radical CH2-CCl3 SIGMA=3 STATWT=2 IA=35.3711 IB=35.60371 IC=50.92429 Ir=0.293175 ROSYM=2 V(3)=1500.cm-1 NU=229.5,237,323, 338,355,517,557,673,681,1082,1143,1462,3198,3317 HF298=17.176+/-2. kcal REF=Burcat G3B3 {HF298=78.62 REF=Melius CL72} Max Lst Sq Error Cp @ 1300 K 0.23% C2H2Cl3 1,1,1-Tr T 8/08C 2.H 2.CL 3. 0.G 200.000 6000.000 B 132.39538 1 1.28814098E+01 4.84112794E-03-1.70531628E-06 2.71889852E-10-1.61421474E-14 2 4.16854880E+03-3.59731028E+01 9.01667949E-01 5.76069918E-02-9.43546438E-05 3 7.56031207E-08-2.34841675E-11 6.50926522E+03 2.10954179E+01 8.64324945E+03 4 1320-41-8 ?? C2H2F2 C2H2F2 DIFLUOROETHYLENE 1,1 & cis & trans in equilibrium REF=McBride SIGMA=2 IAIBIC=963.624E-117 NU=1727.6,3057,3,1393,925.5,549.7,592,3174, 1300.8,954.3,437,803.5,609.6 T0=1920. SIGMA=2 Nu=1716,3122,1263,1015,237,839, 495,3136,1374,1130,769,756 IAIBIC=1021.74 T0=2170 Nu=1694,3111,1286,1123,548, 875,329,788,3144,1274,1159,341 IAIBIC=671. REF=Gurvich 1991 HF298=-336.4 kJ Max Lst Sq Error Cp @ 1300 K 0.71% C2H2F2 FC-1132A tpis91C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1 8.95189658E+00 7.14641061E-03-2.79505418E-06 4.77439020E-10-2.97191427E-14 2 -4.42668961E+04-2.29204220E+01 1.28301801E+00 2.31903824E-02-9.70095198E-06 3 -4.40973912E-09 3.38826355E-12-4.17798395E+04 1.82378552E+01-4.04593897E+04 4 75-38-7 C2H2F2 1,1-C2H2F2 1,1-DIFLUOROETHYLENE (FC-1132a) SIGMA=2 STATWT=1 IAIBIC=963.624E-117 Nu=1716,3122,1263,1015,237,839,495,3136,1374,1130,769,756 REF=Gurvich 91 HF298=-332.93+/-2.3 kJ REF=ATcT C 2011 {HF298=-336.4+/-4 kJ HF0=-329.476 kJ REF=Gurvich 1991; HF298=-344+/-10 kJ REF=Cox & Pilcher 1970; HF298=-334.0+/-0.84 kJ REF=Neugebauer & Margrave JPC 60,(1956),1318} Max Lst Sq Error Cp @ 6000 K 0.44% 1,1-C2H2F2 T 6/11C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1 8.95189658E+00 7.14641061E-03-2.79505418E-06 4.77439020E-10-2.97191427E-14 2 -4.38495534E+04-2.29204220E+01 1.28301801E+00 2.31903824E-02-9.70095198E-06 3 -4.40973912E-09 3.38826355E-12-4.13624968E+04 1.82378552E+01-4.00420470E+04 4 1630-77-9 C2H2F2 Cis-C2H2F2 Z-DIFLUOROETHYLENE SIGMA=2 IAIBIC=1021.74E-117 NU=1716, 3122,1263,1015,237,839,495,3136,1374,1130,769,756 HF298=-306.4+/-5 kJ REF=Gurvich 91 Max Lst Sq Error Cp @ 6000 K 0.46% 1,2-C2H2F2-cis RUS 91C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1 7.64662972E+00 7.55622756E-03-2.74600447E-06 4.46890910E-10-2.69075698E-14 2 -4.00302113E+04-1.46982798E+01 2.69825023E+00 1.23878271E-02 1.53768601E-05 3 -3.23557844E-08 1.47696831E-11-3.82972358E+04 1.28259603E+01-3.68632667E+04 4 1630-78-0 C2H2F2 Trans-C2H2F2 E-DIFLUOROETHYLENE FC-1132 SIGMA=2 IAIBIC=671.E-117 NU=1694,3111,1286,1123,548,875,329,788,3144,1274,1159,341 HF298=-303.6+/-5 kJ REF=Gurvich 91 Max Lst Sq Error Cp @ 6000 K 0.45% 1,2-C2H2F2-trans RUS 91C 2.H 2.F 2. 0.G 200.000 6000.000 B 64.03409 1 7.73658780E+00 7.46809856E-03-2.71232867E-06 4.41227895E-10-2.65588270E-14 2 -3.96779496E+04-1.52286382E+01 2.82321391E+00 1.39737055E-02 8.79179901E-06 3 -2.39558133E-08 1.12741216E-11-3.80129641E+04 1.17612525E+01-3.65144789E+04 4 3248-58-6 CF3CH2 Beta-TRIFLUOROETHYL RADICAL SIGMA=1. STATWT=2 IA=1.4637 IB=15.056 IC=15.413 Ir=0.2892 CALCULATED AS FREE ROTOR NU=3113,3024,1440,1294,1277,1192, 940,838,598,574,523,466,364,319 HF298=-123.6 kcal REF=Chen Rauk & Tschuikow- Roux J. CHEM. PHYS. 93 (1990),6620 Max Lst Sq Error Cp @ 6000 K 0.4%. C2H2F3 T05/10C 2.H 2.F 3. 0.G 200.000 6000.000 B 83.03249 1 1.04196726E+01 7.36770349E-03-2.69156205E-06 4.39589510E-10-2.65341109E-14 2 -6.62311443E+04-2.69446012E+01 1.33889893E+00 3.59382186E-02-3.61256389E-05 3 1.69890772E-08-2.63168642E-12-6.39072774E+04 1.90644764E+01-6.21975799E+04 4 811-97-2 C2H2F4 CF3-CFH2 1,1,1,2-TetraFluoroEthane HFC-134a SIGMA=1 STATWT=1 IA=15.280 IB=29.275 IC=29.690 Ir=2.409416 ROSYM=3 V(3)=1517.2 cm-1 NU=2990,2935,1464, 1427,1379,1298,1182,1103,973,885,842,665,549,539,408,352,225 HF298=-913.3+/- 17.5 kJ REF=Zachariah et al JPC 100,(1996),8737 exper vibr. + BAC/MP4 calc. Max Lst Sq Error Cp @ 1300 K 0.42% C2H2F4 HFC-134a T 5/03C 2.H 2.F 4. 0.G 200.000 6000.000 B 102.03089 1 1.25551115E+01 8.40186071E-03-3.12077291E-06 5.12284572E-10-3.10110291E-14 2 -1.14846319E+05-3.80374329E+01 2.29239681E+00 3.03108483E-02-5.33713985E-06 3 -2.19456612E-08 1.29970288E-11-1.11790431E+05 1.62830568E+01-1.09844116E+05 4 359-35-3 C2H2F4 CHF2-CHF2 1,1,2,2-TetraFluoroEthane HFC-134 SIGMA=2 STATWT=1 IA=15.594 IB=28.794 IC=32.762 IR=3.113463 ROSYM=3 V(3)=1517.2 cm-1 NU=2984,2975,1460, 1417,1393,1337,1205,1157,1131,1120,903,768,582,502,398,240,223 HF298=-883+/-5.5 kJ REF=Zachariah et al JPC 100,(1996),8737 BAC/MP4 calc. Max Lst Sq Error Cp @ 6000 K 0.44% C2H2F4 HFC-134 T 5/03C 2.H 2.F 4. 0.G 200.000 6000.000 B 102.03089 1 1.19960865E+01 8.98721146E-03-3.36363101E-06 5.54000254E-10-3.35654907E-14 2 -1.11106791E+05-3.53416069E+01 3.98924014E+00 1.72571738E-02 2.36853869E-05 3 -4.89142700E-08 2.21225708E-11-1.08315425E+05 9.12364634E+00-1.06235966E+05 4 590-26-1 C2H2I2 DiIodoethylene trans SIGMA=2 STATWT=1 IA=1.6594 IB=272.0178 IC=273.6767 Nu=3223,3220,1686,1281,1176,942,786,677,591,174,155,139 REF=Burcat B3LYP/6-311G* HF298=207.43+/-0.43 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.35% C2H2I2 DiIodoeth T 9/11C 2.H 2.I 2. 0.G 200.000 6000.000 B 279.84622 1 8.84243211E+00 6.28408711E-03-2.23947266E-06 3.59699502E-10-2.14602191E-14 2 2.16558236E+04-1.32794558E+01 4.26602579E+00 1.65013135E-02-4.40885176E-06 3 -8.74341578E-09 5.61021410E-12 2.29961870E+04 1.08271554E+01 2.49479524E+04 4 2932-82-3 C2H2N METHYLENECYANIDE RADICAL (CH2CN) STATWT=2. SIGMA=1. IA=0.289043 IB=8.1423051 IC=8.4313945 NU=3095,2995,1858,1410,1006,971,571,390,362 REF=MELIUS A66S HF298=61.61 KCAL HF0=62.27 kcal REF=Melius {HF298=61.60 kcal REF=Tumanov Denisov Neftchimia 44,(2004),139; HF298=61.47 kcal REF=Janoscheck Rossi IJCK 36,(2004),661} Max Lst Sq Error Cp @ 6000 K 0.42% CH2CN Methyl-Cya T01/03C 2.H 2.N 1. 0.G 200.000 6000.000 B 40.04402 1 6.14873620E+00 6.06600240E-03-2.17174620E-06 3.49750387E-10-2.09004207E-14 2 2.86491222E+04-6.59235995E+00 2.63064017E+00 1.73644377E-02-1.70284117E-05 3 9.86551140E-09-2.46033517E-12 2.95791691E+04 1.12776223E+01 3.10031788E+04 4 70971-59-4 *CH2NC METHYLENEISOCYANIDE RADICAL STATWT=2 SIGMA=1 IA=0.2997 IB=7.4341 IC=7.7338 Nu=3299,3182,2042,1493,1140,1125,544,378,293 HF298=358.23 kJ HF0=360.59 kJ REF=Janoschek & Rossi Int J Chem Kin 36,(2004),661 {HF298=326.4 +/-11.3 kJ REF=Berkowitz, Elison, Gutman JPC 98,(1994),2744.} Max Lst Sq Error Cp @ 6000 K 0.41%. CH2NC A12/04C 2.H 2.N 1. 0.G 200.000 6000.000 C 40.04402 1 5.74237273E+00 6.28074654E-03-2.21501557E-06 3.53105406E-10-2.09509914E-14 2 4.08948870E+04-4.10984142E+00 3.36758699E+00 1.31552658E-02-1.05147237E-05 3 5.55784400E-09-1.42571504E-12 4.15787507E+04 8.18621025E+00 4.30849202E+04 4 350610-21-8 C2H2NO Cyanoethoxy Radical NCCH2O* SIGMA=1 STATWT=2 IA=2.0417 IB=17.2593 IB=18.7911 NU=2976,2957,2371,1404,1348,1171,1078,902,599,589,335,225 HF298=41.974 kcal HF0=43.312 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.48%. NCCH2O RADICAL T06/04C 2.H 2.N 1.O 1.G 200.000 6000.000 B 56.04342 1 7.26373035E+00 7.91027386E-03-2.87373023E-06 4.67365314E-10-2.81206990E-14 2 1.81836123E+04-1.08309486E+01 2.96391901E+00 1.64646465E-02-3.33503209E-06 3 -8.15626290E-09 4.80224808E-12 1.95498379E+04 1.22143247E+01 2.11220163E+04 4 119437-64-8 C2H2NO2 Cyanoethylperoxy Radical NC-CH2-O-O* SIGMA=1 STATWT=2 IA=2.4622 IB=32.7369 IB=34.6635 NU=3147,3091,2384.1493,1379,1230,1192,996,984,946,521, 441,364,183,59.96 HF298=42.54 kcal HF0=44.24 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.46%. NCCH2OO HF298 T06/04C 2.H 2.N 1.O 2.G 200.000 6000.000 B 72.04282 1 9.10481741E+00 8.95969753E-03-3.25670683E-06 5.29969111E-10-3.19048942E-14 2 1.77397623E+04-1.81425839E+01 4.25158957E+00 1.46469491E-02 9.70672093E-06 3 -2.46314402E-08 1.13320529E-11 1.94457826E+04 8.75950789E+00 2.14068370E+04 4 88055-17-8 C2H2(NO2)2 Di-Nitroethylene-trans(E) SYMNO = 2 STATWT = 1 IA = 13.5875 IB = 80.5878 IC = 94.1753 (Ir(NO2)= 5.96 ROSYM = 2 V(3) = 5.04 kcal)x2 NU=3398,3290,1732,1652,1644,1399,1398(2),1277,1217,1004,972.5(2),900,789,767, 702,643,580,421,295,169,155 HF298=9.788 kcal REF = BURCAT G3B3 calc {HF298 = 14.2 kcal REF=NIST 94.} Max Lst Sq Error Cp @ 6000 K 0.49%. C2H2(NO2)2 DI-N A 5/05C 2.H 2.N 2.O 4.G 200.000 6000.000 B 118.04836 1 1.65193214E+01 1.09827653E-02-4.28160802E-06 7.24664741E-10-4.47051889E-14 2 -1.84003069E+03-5.69855940E+01 4.46008116E+00 2.38752905E-02 3.45147187E-05 3 -7.10366591E-08 3.20870069E-11 2.35482654E+03 9.91351088E+00 4.92548472E+03 4 463-51-4 C2H2O KETENE SIGMA=2 A0=.940922 B0=.343370 C0=.330736 NU=3070.4,2152.6, 1387.5,1116,3158.7,977.8,439,587.3,528.4 REF=Duncan et al J Mol Spec 125,(1987) 196 HF298=-48.57+/-0.14 kJ REF=ATcT A {HF298=-11.4+/-0.4 kcal REF= Vogt, Williamson & Beauchamp JACS 100 (1978),3478; HF298=-49.576 kJ REF=B McBride NASA TP-2002-211556} MAX Lst Sq ERROR Cp @ 6000 K 0.43%. CH2CO,ketene g 4/02C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1 5.75871449E+00 6.35124053E-03-2.25955361E-06 3.62321512E-10-2.15855515E-14 2 -8.08533464E+03-4.96490444E+00 2.13241136E+00 1.81319455E-02-1.74093315E-05 3 9.35336040E-09-2.01724844E-12-7.14808520E+03 1.33807969E+01-5.84267744E+03 4 463-51-4 C2H2O Ketene Triplet SIGMA=2 STATWT=3 IA=2.6472 IB=2.9644 IC=5.2575 Nu=3152,3127,1427,1164,1059,1007,973,860,836 REF=Burcat G3B3 HF298=179.5+/-1.3 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 200 K 0.95%. C2H2O Ketene tripT 3/16C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1 5.85352478E+00 6.36433782E-03-2.28944028E-06 3.70051857E-10-2.21752259E-14 2 1.90856303E+04-5.75552060E+00 3.33603707E+00-2.40636790E-03 4.68112877E-05 3 -6.39769684E-08 2.65123105E-11 2.04014195E+04 1.06703955E+01 2.15887647E+04 4 64999-16-2 C2H2O+ KETENE cation CH2=C=O+ SIGMA=2 STATWT=2 A=9.128 B=0.322 C=0.320 Nu=3255,3137,2275,1394,1054,1028,767,452,408 REF=CCCBDB NIST 2014 HF298=885.29 +/-0.15 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.42% C2H2O+ CH2=CO+ T 8/14C 2.H 2.O 1.E -1.G 298.150 6000.000 B 42.03613 1 5.63043218E+00 6.38923060E-03-2.25551269E-06 3.59764959E-10-2.13533992E-14 2 1.04285545E+05-4.58768177E+00 1.94279766E+00 1.92493342E-02-2.06752271E-05 3 1.30514778E-08-3.46582101E-12 1.05198997E+05 1.38658945E+01 1.06475306E+05 4 32038-79-2 C2H2O ETHYNOL HCC-OH SIGMA=1 IA=0.121318 IB=8.4583675 IC=8.5796856 NU=346,383,523,600,1072,1232,2198,3339,3501 REF= M. JACOX JPCRD 19,(1990),1469 HF298=22.3+/-4.37 KCAL REF=Allendorf & C. Melius BAC/MP4 Sandia Database 2002. {HF298=92.73+/-1.33 kJ REF=ATcT C 2011; HF298=21.536+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.31% HCC-OH Ethynol T12/09C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1 6.37509678E+00 5.49429011E-03-1.88136576E-06 2.93803536E-10-1.71771901E-14 2 8.93277676E+03-8.24498007E+00 2.05541154E+00 2.52003372E-02-3.80821654E-05 3 3.09890632E-08-9.89799902E-12 9.76872113E+03 1.22271534E+01 1.12217316E+04 4 84005-02-7 C2H2O+ Ethynol cation HCCOH+ SIGMA=1 STATWT=2 IA=0.1179 IB=8.5334 IC=8.6513 Nu=3480,3391,2209,1214.5,1176,612,597.6,437,353 REF=Burcat G3B3 HF298=1067. +/-2.45 kJ REF=ATcT C 2011 {HF298=1058.17+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.32%. C2H2O+ Ethynol+ T 8/11C 2.H 2.O 1.E -1.G 298.150 6000.000 B 42.03613 1 6.22419418E+00 5.63172644E-03-1.93175416E-06 3.02068210E-10-1.76780163E-14 2 1.26059235E+05-2.38694310E+00 2.09974756E+00 2.29280293E-02-3.11240152E-05 3 2.32034452E-08-6.89865022E-12 1.26917134E+05 1.74900032E+01 1.28329872E+05 4 157-18-6 C2H2O Oxirene cy (CH=CH)O SIGMA=2 STATWT=1 IAIBIC=45.E-117 Nu=3150(2),1750, 1000,950,750,650,550,450 REF=Dorofeeva Thermochim. Acta 194,(1992),9 HF298=273.93+/-2.95 kJ REF=ATcT C 2011 {HF298=170. kJ REF=Dorofeeva ibid.} Max Lst Sq Error Cp @ 6000 K 0.36% C2H2O Oxirene T 8/12C 2.H 2.O 1. 0.G 200.000 6000.000 C 42.03668 1 6.66387826E+00 5.50885927E-03-1.94930083E-06 3.11493460E-10-1.85146249E-14 2 3.06700315E+04-1.06984702E+01 1.17381170E+00 2.51335506E-02-2.87272302E-05 3 1.63614667E-08-3.42518332E-12 3.19425693E+04 1.64915154E+01 3.31865618E+04 4 157-18-6 C2H2O Oxyrene-triplet (Ethylene oxide) triplet SIGMA=2 STATWT=3 IA=2.6472 IB=2.9643 IC=5.2575 Nu=3152,3127,1427,1164,1059,1007,973,860,836 HF298=387.7+/-2.8 kJ REF=Ruscic ATcT D 2013 {HF298=386.24+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 0.95%. C2H2O Oxyrene tripT 6/15C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1 5.85352476E+00 6.36433786E-03-2.28944030E-06 3.70051861E-10-2.21752261E-14 2 4.41261920E+04-6.44868452E+00 3.33603707E+00-2.40636790E-03 4.68112877E-05 3 -6.39769684E-08 2.65123105E-11 4.54419811E+04 9.97723146E+00 4.66293263E+04 4 94664-69-4 C2H2O+ oxirene cation O(CH=CH)+ SIGMA=2 STATWT=2 A=1.0502 B=1.0441 C=0.52357 Nu=3338,3264,1726.5,1193,1000.5,941,784.5,712,547 REF=Burcat G3B3 HF298=1112.34+/-5.3 kJ REF=Ruscic ATcT D 2013 {HF298=1105.17+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.39%. C2H2O+ oxirene T 3/14C 2.H 2.O 1.E -1.G 298.150 6000.000 B 42.03613 1 6.07748494E+00 5.98705052E-03-2.11251412E-06 3.37039235E-10-2.00142228E-14 2 1.31364843E+05-7.43877180E+00 5.11164329E-01 2.44298682E-02-2.56676309E-05 3 1.39445324E-08-2.94888768E-12 1.32745361E+05 2.05431368E+01 1.33782989E+05 4 74936-20-2 C2H2O2 Ketene-ol OHCH=C=O SIGMA=1 STATWT=1 IA=1.7388 IB=18.0291 IC=19.5167 Ir(OH)=0.141953 ROSYM=1 V(3)=258.8 cm-1 Nu=3692,3194,2222,1443,1279,1188, 1046,686,590,497,291 HF298=-37.084 +/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.39%. C2H2O2 Ketene-ol T11/09C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1 7.25265886E+00 7.09713194E-03-2.49703662E-06 3.97702132E-10-2.35907799E-14 2 -2.14840657E+04-9.51330315E+00 3.35107651E+00 1.55375306E-02-4.45397177E-06 3 -6.25820983E-09 4.05044001E-12-2.03011991E+04 1.11760714E+01-1.86612868E+04 4 16005-17-7 C2H2O2 Ethyne-diol (Acetylene-diol) HOCCOH SIGMA=2 STATWT=1 IA=0.2566 IB=23.0068 IC=23.0240 Ir(OH)=0.09051 ROSYM=1 V(3)=0. one rotor only. Nu=3687(2),2469,1393,1284,1246,818,355,339,328,212 HF298=-6.681+/-2 kcal REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 6000 K 0.29%. C2H2O2 HOCCOH T12/09C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1 7.72169310E+00 6.36506216E-03-2.16196388E-06 3.35928348E-10-1.95761664E-14 2 -6.14618954E+03-7.16586536E+00 4.39325253E+00 1.78015703E-02-1.81564391E-05 3 1.11664618E-08-2.96370197E-12-5.32331950E+03 9.51277067E+00-3.36199054E+03 4 N/A C2H2O2 HOCH*C*=O This bi- Radical probably does not exist and in therms of the G3B3 ab-initio method it is the same as the previous specie HOCH=C=O. 107-22-2 C2H2O2 (CHO-CHO) Trans-Cis-GLYOXAL SIGMA=2 T0=0 (trans) STATWT=1 IAIBIC=504.42 ROSYM=1 Brot1=4.213 Brot2=-1.117 Brot3=0.421 Brot4==0.126 Brot5=0.040 Brot6=-0.015 ROSYM=1 V(1)=1588. V2=1140. V(3)=-59.0 V(4)-110.9 V(5)=40. V(6)=0 NEL=150 REF=Dorofeeva JPCRD 30,(2001),475 NU=2843,1744, 1353,1066,551,801,1048,2835,1732,1312,339 REF= SCUSERIA & SCHAEFER JACS 111, (1989),7761 T0=1555. (Cis) SIGMA=2 STATWT=1 IAIBIC=710.17 (No internal rotation for the cis exited state B. McBride and Zeleznik) Nu=2841,1746,1369,827,284.5,1050,750, 2810,1761,1360,825,10**10 (for the missing frequency or rotation!) HF298=-212.082+/-0.8 kJ REF=Dorofeeva JPCRD 30,(2001),475 & ATcT A HF0=-213.38 kJ {HF298=-212.0+/-0.79 KJ REF=Fletcher & Pilcher Trans Faraday Soc 66(1970), 794} HF298=-193.249+/-0.8 for Cis only REF=ATcT A Max Lst Sq Error Cp @ 1300 K 0.48% O(CH)2O Glyoxal g 3/02C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1 8.72506895E+00 6.33096819E-03-2.35574814E-06 3.89782853E-10-2.37486912E-14 2 -2.91024131E+04-2.03903909E+01 4.68412461E+00 4.78012819E-04 4.26390768E-05 3 -5.79018239E-08 2.31669328E-11-2.71985007E+04 4.51187184E+00-2.55074562E+04 4 42879-41-4 C2H2O2 Oxyranone Ethylene-oxide-Ketone CH2(-O-)-C=O SIGMA=1 STATWT=1 IA=3.3398 IB=10.4862 IC=13.2532 Nu=3240,3143,2034,1510,1207,1129,1073,1000, 954,728,535,491 HF298=-177.916 kJ HF0=-170.374 kJ REF=Burcat G3B3 calc {HF298=-190+/-10 kJ BAD VALUE Rodriquez Williams JCS Perkin Trans 2,(1997),953} Max Lst Sq Error Cp @ 200 K 0.54%. C2H2O2 Oxyranone A 3/05C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1 6.91336960E+00 8.18722427E-03-2.96773847E-06 4.82153718E-10-2.89963354E-14 2 -2.43827377E+04-1.12906510E+01 2.28414754E+00 1.08506892E-02 2.00544938E-05 3 -3.70111422E-08 1.64078245E-11-2.26733657E+04 1.49008612E+01-2.13982823E+04 4 298-12-4 C2H2O3 Glyoxalic/Glioxylic acid O=COH-CH=O SIGMA=1 STATWT=1 IA=7.6418 IB=18.3040 IC=25.9458 Nu=3589,3038,1878,1812,1406,1360,1229,1000,89,706,688, 565,500,291,179 HF298=-114.14+/-2. kcal REF=Burcat G3B3 {HF298=-111.3+/-3. kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686; HF298=-112.7 REF=RMG} Max Lst Sq Error Cp @ 1300 K 0.47%. O=COH-CH=O Glyox T10/14C 2.H 2.O 3. 0.G 200.000 6000.000 B 74.03548 1 8.97695863E+00 9.01872104E-03-3.26862984E-06 5.31164766E-10-3.19546535E-14 2 -6.11200660E+04-1.99865134E+01 2.35174440E+00 2.38318394E-02-9.29764340E-06 3 -6.57287353E-09 4.91319304E-12-5.91047598E+04 1.51119595E+01-5.74371502E+04 4 144-62-7 C2H2O4 HO-CO-CO-OH Oxalic Acid. SIGMA=2 STATWT=1 IAIBIC=11950. E-117 IR=3.6454 V(1)=700. cm-1 ROSYM=1 NU=3484(2),1826,1800,1423,1278,1195,1127, 851,815,666,651,608,563,460,405,264 REF=Dorofeeva et al JPCRD 30 (2001),475 HF298=-721.37+/-2.1 kJ REF=ATcT A {HF298=-731.8+/-2.0 kJ HF0=-721.2+/_2.0 kJ REF=Dorofeeva et al JPCRD 30 (2001),475} Max Lst Sq Error Cp @ 1300 K 0.41% C2H2O4 Oxalic ac T 1/11C 2.H 2.O 4. 0.G 200.000 6000.000 B 90.03488 1 1.12722652E+01 9.20912718E-03-3.36003185E-06 5.44513077E-10-3.26156659E-14 2 -9.11842566E+04-2.98400221E+01 1.32062401E+00 4.15622114E-02-4.46405609E-05 3 2.51281741E-08-5.73719072E-12-8.86539815E+04 2.04222500E+01-8.67603743E+04 4 53750-02-0 C2H2S EthyneThiol HCCSH SIGMA=1 STATWT=1 IA=0.2918 IB=15.2732 IC=15.5642 Nu=3494,2651,2179,990,711.5,676,517,329,276 HF298=61.607+/-2. kcal REF=Burcat G3B3 {HF298=61.82 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.33% C2H2S EthyneThio T 4/14C 2.H 2.S 1. 0.G 200.000 6000.000 B 58.10328 1 6.92794156E+00 5.19981288E-03-1.82061587E-06 2.88781167E-10-1.70732292E-14 2 2.85528285E+04-9.40974948E+00 1.70047271E+00 3.06364811E-02-5.11678167E-05 3 4.38534037E-08-1.44436944E-11 2.95051987E+04 1.50223727E+01 3.10016691E+04 4 18555-26-5 C2H2S3 1,3-Dithiethane-2-thione S=CH-S-CH=S SIGMA=2 STATWT=1 IA=13.3434 IB=72.2291 IC=85.5725 Nu=3127,3123,1329,1299,1074,1066,844,809.5,744,674,429, 287,173,132,123 HF298=56.059+/-2. kcal REF=Burcat G3B3 {HF298=56.89 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.34%. C2H2S3 S(-CH=S)2 T 4/14C 2.H 2.S 3. 0.G 200.000 6000.000 B 122.23528 1 1.14961938E+01 6.75543007E-03-2.44811251E-06 3.97723407E-10-2.39203034E-14 2 2.39141692E+04-2.89992022E+01 3.80965482E+00 2.62820717E-02-1.32185812E-05 3 -7.45579713E-09 6.75996623E-12 2.60341464E+04 1.08779891E+01 2.82098231E+04 4 2669-89-8 C2H3 VINYL-RAD STATWT=2. SIGMA=1. A0=7.49 B0=1.07 C0=0.93 Nu=3265,3190, 3115,1670,1445,1185,920,825,785 REF=Ervin JACS 112 (1990),5750} HF298=296.58 +/-0.92 kJ HF0=300.867 kJ REF=ATcT A {HF298=297.272+/-0.5 kJ REF=ATcT C; HF298=299.74+/-5 kJ REF=Ervin JACS 112,(1990),5750; also Kromkin Chimicheskaya Fizika 22,(2002),30; HF298=295.4+/-1.7 kJ REF=Russell & Gutman JPC 93,(1989), 5184 also Kaiser & Wallington JPC 100,(1996),4111 also Parthiban & Martin JCP 114,(2001),6014; HF298=299.6+/-3 kJ REF=Tsang Energetics of Organic Free Rad 1996; HF298=297.1+/-4.2 REF=De Moore et al JPL 97-4 1997} Max Lst Sq Error Cp @ 400 K 0.54%. C2H3 Vinyl Radi ATcT/AC 2.H 3. 0. 0.G 200.000 6000.000 B 27.04522 1 4.15026763E+00 7.54021341E-03-2.62997847E-06 4.15974048E-10-2.45407509E-14 2 3.38566380E+04 1.72812235E+00 3.36377642E+00 2.65765722E-04 2.79620704E-05 3 -3.72986942E-08 1.51590176E-11 3.44749589E+04 7.91510092E+00 3.56701718E+04 4 14604-48-9 C2H3+ Vinylium Ion Calculated from ATcT A tables. HF298=1122.34+/-1.17 kJ HF0=1119.2 kJ REF=ATcT A Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.45%. C2H3+ Vinylium ATcT/AC 2.H 3.E -1. 0.G 298.150 6000.000 B 27.04467 1 5.10636990E+00 6.93432850E-03-2.51037737E-06 4.15437961E-10-2.52447676E-14 2 1.32996534E+05-4.37010064E+00 2.04325538E+00 1.91613874E-02-2.33884102E-05 3 1.75610106E-08-5.45672895E-12 1.33705367E+05 1.06437825E+01 1.34991719E+05 4 25012-81-1 C2H3- Vinylium anion SIGMA=1 STATWT=1 IA=0.4521 IB=2.5864 IC=3.0385 Nu=2885,2770,2616,1583,1418,1263,1118,947,841 REF=G3B3 calc HF298=226.538+/-1.0 kJ REF=ATcT A 2005 {HF298=227.012+/-0.85 kJ REF=ATcT C 2011; HF298=204.6 kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.67%. C2H3- T 1/09C 2.H 3.E 1. 0.G 298.150 6000.000 B 27.04577 1 3.93261660E+00 8.23094631E-03-2.99360649E-06 4.87108880E-10-2.93151333E-14 2 2.53767749E+04 1.87862804E+00 2.67142518E+00 4.09406440E-03 1.57747950E-05 3 -2.04366544E-08 7.52411990E-12 2.61705273E+04 1.04295399E+01 2.72515157E+04 4 67624-57-1 CH3C triradical Ethylidyne doublet SIGMA=3 STATWT=2 IA=0.5275 IB=2.9244 IC=2.9481 Nu=3021,2995,2919,1477,1353,1339,1091,849.5,562 REF=Burcat G3B3 HF298=508.63+/-1.31 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.52%. CH3C ATcT C 201 T01/12C 2.H 3. 0. 0.G 200.000 6000.000 B 27.04522 1 4.24221358E+00 7.69703350E-03-2.74104125E-06 4.39739209E-10-2.62039255E-14 2 5.92967054E+04 3.29516597E-01 3.59146855E+00-6.65567671E-05 2.69432614E-05 3 -3.43799502E-08 1.35235181E-11 5.99294560E+04 5.96527556E+00 6.11737793E+04 4 67624-57-1 CH3C quartet Ethylidyne quartet SIGMA=3 STATWT=4 IA=0.5325 IB=3.0785 IC=3.0786 Nu=3062(2),2993,1481.3(2),1389,1027.4(2),1001 REF=Burcat G3B3 HF298=637.5+/-2.3 kJ REF=Ruscic ATcT D 2013 {HF298=630.8+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.56%. CH3C quartet T 3/16C 2.H 3. 0. 0.G 200.000 6000.000 B 27.04522 1 3.66834588E+00 8.19560937E-03-2.91779833E-06 4.68052076E-10-2.78905719E-14 2 7.49100124E+04 3.87203021E+00 4.53659514E+00-1.06550143E-02 5.34612544E-05 3 -6.10975654E-08 2.31410486E-11 7.54316740E+04 3.26511183E+00 7.66731894E+04 4 78949-84-5 CH3C+ triradical cation SIGMA=3 STATWT=1 IA=0.5622 IB=2.6352 IC=2.6358 Nu=2918(2),2868,1497,1227.4(2),1115,406.6(2) REF=Burcat G3B3 HF298=1332.93 +/-2.71 kJ REF=ATcT C 2011 {HF298=1330.43+/-8. kJ REF=Burcat G3B3 thermal electron conv} Max Lst Sq Error Cp @ 6000 K 0.49%. CH3C+ triradical T 2/12C 2.H 3.E -1. 0.G 298.150 6000.000 B 27.04467 1 4.76984589E+00 7.25217331E-03-2.58631634E-06 4.15262678E-10-2.47579937E-14 2 1.58361025E+05-2.56830053E+00 3.30490985E+00 8.59747831E-03 9.02460239E-07 3 -5.25168082E-09 2.27303997E-12 1.58947559E+05 5.77595755E+00 1.60313717E+05 4 117768-70-4 CH3C- triradical anion SIGMA=3 STATWT=1 IA=0.5068 IB=2.9409 IC=2.9835 Nu=2829,2321,1839,1566.5,1309,1110,1088,1009,534.5 REF=Burcat G3B3 HF298=448.65+/-2.68 kJ REF+ATcT C 2011 thermal electron {HF298=535.57+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.70%. CH3C- triradical T 1/12C 2.H 3.E 1. 0.G 298.150 6000.000 B 27.04577 1 4.91545051E+00 7.60115265E-03-2.82733190E-06 4.66971326E-10-2.83959315E-14 2 5.17067894E+04-4.56583117E+00 3.01255978E+00 3.43425132E-03 1.93098909E-05 3 -2.46398817E-08 9.01102634E-12 5.27828854E+04 7.78625766E+00 5.39598846E+04 4 593-60-2 C2H3Br Bromoethylene SIGMA=1 STATWT=1 IA=1.5365 IB=20.5287 IC=22.0652 Nu=3263,3239,3173,1684,1425,1290,1027,980,926,600,596,348 REF=Burcat G3B3 calc. HF298=74.07+/-1.18 kJ REF=ATcT A. {HF298=73.68+/-0.6 kJ REF=ATcT C 2011; HF298=17.26 kcal REF=Burcat G3B3 calc; HF298=79.2+/-1.9 kJ REF=Cox Pilcher 1970} Max Lst Sq Error Cp @ 6000 K 0.44%. C2H3Br Bromoethy T 4/07C 2.H 3.BR 1. 0.G 200.000 6000.000 B 106.94922 1 6.26544676E+00 8.40448044E-03-2.96022704E-06 4.71565331E-10-2.79679290E-14 2 6.27917135E+03-5.89080021E+00 2.44081829E+00 1.33416754E-02 7.36029379E-06 3 -2.10890514E-08 1.00995615E-11 7.55967704E+03 1.50863318E+01 8.90852257E+03 4 79-08-3 C2H3BrO2 Bromoacetic acid CH2Br-COOH STATWT=1 SIGMA=1 IAIBIC=28178.E-117 IR=2.8300 ROSYM=1 V(3)=450. cm-1. Nu=3566,3037,1808,1449,1325,1208,1047,908, 747,589,384,180,3076,1243,806,611,489 HF298=-383.5+/-3.1 kJ HF0-=364.6+/-3.1 kJ REF=Dorofeeva et al. JPCRD 30 (2001), 475. Max Lst Sq Error Cp @ 6000 K 0.42% C2H3BrO2 T 6/03C 2.H 3.O 2.BR 1.G 200.000 6000.000 B 138.94802 1 1.00461497E+01 1.01587879E-02-3.64523517E-06 5.84523562E-10-3.47813484E-14 2 -5.01944638E+04-2.10806685E+01 3.28778149E+00 2.29632669E-02-1.48600560E-07 3 -1.95187664E-08 1.05257632E-11-4.80901664E+04 1.51126493E+01-4.61241853E+04 4 2311-14-0 CH3CBr3 1,1,1-TRIBROMOETHANE SIGMA=3 STATWT=1 IA=80.1201 IB=80.1201 IC=134.8523 Ir=0.5298 ROSYM=3 V(3)=2065.3 cm-1 NU=152.7(2),217,277.6(2),409.4,602.4(2), 1062,1103(2),1440,1507(2),3074,3157(2) HF298=0.76 kcal HF0=8.3 kcal REF=Burcat G3B3 calc {HF298=-4.3 kJ REF=Kudchadker JPCRD 8 (1979),519; HF298=-26.3 kJ REF=NIST94 est.} Max Lst Sq Error Cp @ 1300 K 0.37% CH3CBr3 111Tribr T 5/08C 2.H 3.BR 3. 0.G 200.000 6000.000 B 266.75722 1 1.24133808E+01 8.14476767E-03-2.94327674E-06 4.77278219E-10-2.86681963E-14 2 -4.24145475E+03-3.16562586E+01 4.62366755E+00 3.19898912E-02-3.12395319E-05 3 1.61131195E-08-3.42366464E-12-2.17217926E+03 8.09298025E+00 3.82444666E+02 4 75-01-4 C2H3CL CHLOROETHYLENE STATWT=1. SIGMA=1. IAIBIC=320. NU=3120.6,3086.4, 3034.3,1610.9,1370,1280,1030,720.5,395,942.5,896.5,620.4 REF=Gurvich 91 HF298=22.1+/-0.34 kJ REF=ATcT C 2011 {HF298=22.0+/-3 kJ REF=Manion JPCRD 31, (2002),123-172; HF298=23.1 kJ REF=Burcat G3B3 calc 2008; HF298=29.0 kJ REF=Kromkin Chimicheskaya Fizika 22,(2002),30} Max Lst Sq Error Cp @ 200 K and 6000 K 0.48% C2H3CL T 6/11C 2.H 3.CL 1. 0.G 200.000 6000.000 B 62.49792 1 6.32341000E+00 8.52343039E-03-3.04197672E-06 4.88915441E-10-2.91775277E-14 2 -4.64920470E+01-7.74958634E+00 2.27191109E+00 1.25087140E-02 1.21343633E-05 3 -2.73077584E-08 1.26573716E-11 1.36544369E+03 1.47576437E+01 2.65800390E+03 4 4222-21-3 C2H3ClN2 3-Methyl-3-Cl-Diazirine CH3-C(Cl)(N=N) SIGMA=1 STATWT=1 IA=12.8223 IB=21.892 IC=30.591 Ir(CH3)=0.5123 ROSYM=3 V(3)=1341.3 cm-1 Nu=3146,3137, 3065,1692,1516,1506,1443,1251,1120.5,1116,903,900,605,405,387.5,378,322 REF=Burcat G3B3 HF298=218.+/-40 kJ REF=Ruscic ATcT F 2015 {HF298=58.343+/-2. kcal REF=Burcat G3B3; HF298=233.+/-40. kJ REF=Archer & Tyler JCS Faraday Trans 1 76,(1976),1448} Max Lst Sq Error Cp @ 1300. K 0.46% C2H3ClN2 3-Me-3- T 6/16C 2.H 3.CL 1.N 2.G 200.000 6000.000 B 90.51140 1 1.01119825E+01 1.02229307E-02-3.69636266E-06 5.99501103E-10-3.60099672E-14 2 2.20890149E+04-2.55991735E+01 2.45925009E+00 2.81746151E-02-1.26475148E-05 3 -6.11758221E-09 5.33327355E-12 2.43550367E+04 1.46846280E+01 2.62192240E+04 4 75-36-5 CH3COCL Acetyl Chloride SIGMA=1 STATWT=1 IA=5.0186 IB=10.5190 IC=15.2236 Ir(CH3)=0.5032 ROSYM=3 V(3)=251. cm-1 Nu=3173,3145,3069,1918,1479,1475,1399, 1117,1049,936,599,514,429,342 REF=Webbook B3LYP/6-31G* benchmark HF298=-241.459+/-0.6 kJ REF=ATcT C 2011 {HF298=-242.80 kJ REF=TRC 94} Max Lst Sq Error Cp @ 1300 K 0.49% CH3COCL Acetyl C T 8/11C 2.H 3.O 1.CL 1.G 200.000 6000.000 B 78.49732 1 7.35807500E+00 9.86662096E-03-3.53399320E-06 5.69390569E-10-3.40391822E-14 2 -3.21099457E+04-1.08901115E+01 3.98840455E+00 1.26776612E-02 7.80938688E-06 3 -1.82292411E-08 7.97984259E-12-3.08300405E+04 8.16675719E+00-2.90406771E+04 4 79-11-8 C2H3CLO2 Chloroacetic acid CH2Cl-COOH STATWT=1 SIGMA=1 IAIBIC=12284.E-117 IR=2.4514 ROSYM=1 V(3)=450. cm-1 Nu=3566,3019,1806,1428,1354,1274,1111,891, 792,596,397,216,3076,1193,929,611,492 HF298=-427.6+/-1.0 kJ HF0=-416.0+/-1.0 kJ REF=Dorofeeva et al. JPCRD 30 (2001), 475. Max Lst Sq Error Cp @ 6000 K 0.44 % C2H3CLO2 T 6/03C 2.H 3.O 2.CL 1.G 200.000 6000.000 B 94.49672 1 9.86255544E+00 1.03234542E-02-3.69940268E-06 5.93409957E-10-3.53481899E-14 2 -5.54766294E+04-2.14716622E+01 3.46827272E+00 2.00080426E-02 7.43233801E-06 3 -2.70228098E-08 1.31588252E-11-5.33700009E+04 1.33548825E+01-5.14281659E+04 4 71-55-6 C2H3CL3 1,1,1-TriChloroEthane CH3CCL3 SIGMA=3 STATWT=1 IA=IB=36.2819 IC=50.7099 Ir=0.5271 ROSYM=3 V(3)=1913. cm-1 NU=238,282,341(2),346,525, 725(2),1074,1084(2),1383,1450(2),2951,3014,3735 REF=Ruscic & Burcat B3LYP-G3 Calculations 2004 HF298=-144.6+/-2.0 kJ HF0=-133.982 kJ REF=Manion JPCRD (2002) {HF298=-140.42+/-4.8 kJ REF=Melius; HF298=-144.6+/-0.1 kJ REF=Kolesov & Papina Rus Chem. Rev. 52 (1983),754} Max Lst Sq Error Cp @ 1300 K 0.39% CH3CCl3 T11/03C 2.H 3.CL 3. 0.G 200.000 6000.000 B 133.40332 1 1.20555087E+01 8.44253446E-03-3.04587523E-06 4.93404612E-10-2.96165491E-14 2 -2.19789258E+04-3.40314769E+01 2.56424495E+00 3.93928228E-02-4.26660423E-05 3 2.42267750E-08-5.60184447E-12-1.95749809E+04 1.38735787E+01-1.73912834E+04 4 75-02-5 C2H3F FluoroEthylene SIGMA=1 STATWT=1 IAIBIC=94.357 Nu=3140,3094,3062, 1655,1380,1305,1157,923,490,929,863,713 HF298=-140.1+/-2.5 kJ REF=Gurvich 91 {HF298=-138.91 kJ REF=TRC 12/83; HF298=-142.5+/-1. kJ REF=ATcT C 2011; HF298=-136.0 kJ REF=Kromkin Chimicheskaya Fizika 22,(2002),30; HF298=-136.0 kJ REF=Kolesov & Papina Rus JPC eng.trans.44,(1970),611-613} Max Lst Sq Error Cp @ 200 K 0.62%. C2H3F RUS 91C 2.H 3.F 1. 0.G 200.000 6000.000 B 46.04362 1 5.92787061E+00 8.89384427E-03-3.17971566E-06 5.11681548E-10-3.05632459E-14 2 -1.94885049E+04-7.04448245E+00 2.61149895E+00 6.68683582E-03 2.76818258E-05 3 -4.33824699E-08 1.85254269E-11-1.80934696E+04 1.26328255E+01-1.68500609E+04 4 24314-99-6 C2H3F2 Alfa DIFLUOROETHYL RADICAL (CH3CF2) SIGMA=1. STATWT=2. IA=8.1022 IB=9.064 IC=10.2057 ROSYM=3. IR=0.50451 V3=790. 1/CM NU=2989,2959,2886,1461, 1458,1419,1260,1259,1089,981,843,524,447,357 HF298=-72.3 kcal REF=CHEN, RAUK, & TSCHUIKOW-ROUX JPC 93 1990, 1187 MAX LST SQ ERROR CP 1300 K 0.51 % C2H3F2 Radical T 3/10C 2.H 3.F 2. 0.G 200.000 6000.000 B 65.04203 1 7.91546531E+00 9.57950282E-03-3.47976770E-06 5.65937055E-10-3.40536441E-14 2 -3.96924350E+04-1.43834079E+01 3.32323811E+00 1.61808724E-02 3.41102075E-06 3 -1.58936263E-08 7.52557891E-12-3.80948577E+04 1.08884230E+01-3.63825649E+04 4 420-46-2 1,1,1-C2H3F3 1,1,1-TRIFLUOROETHANE (FC-143A) SIGMA=3 STATWT=1 IA=15.4810 IB=IC=16.3158 Ir=0.5137 ROSYM=3 V(3)=1133.2 cm-1 Nu=359.1(2),532.6(2),593.2, 834.9,993.2(2),1275(2),1301,1460,1515(2),3088,3171(2) HF298=-755.655+/-8. kJ HF0=-742.906 kJ REF=G3B3LYP calc Ruscic & Burcat 2004 {HF298=-178.2 Kcal Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 1300 K 0.45% C2H3F3 FC-143A T11/03C 2.H 3.F 3. 0.G 200.000 6000.000 B 84.04043 1 1.00540918E+01 1.02515900E-02-3.70172133E-06 5.99863654E-10-3.60117460E-14 2 -9.50222221E+04-2.72330585E+01 1.75260632E+00 3.04395701E-02-1.49788607E-05 3 -5.70775683E-09 5.66225345E-12-9.26184281E+04 1.62401353E+01-9.08838885E+04 4 84658-62-8 CH3CD3 1,1,1-Deutherated Ethane SIGMA=3 STATWT=1 IA=1.5687 IB=IC=5.0989 Ir=0.34867 ROSYM=3 V(3)=1063.3 cm-1 NU=686.3(2),918.3,1105(2),1145(2),1158, 1443,1534(2),2191,2306,3049,3112(2) HF298=-107.57 kJ HF0=-92.313 kJ REF=G3B3LYP calc Ruscic & Burcat 2004 Max Lst Sq Error Cp @ 1300 K 0.64% CH3CD3 T11/03C 2.H 3.D 3. 0.G 200.000 6000.000 B 33.08753 1 5.72054997E+00 1.42190397E-02-5.14923700E-06 8.35625242E-10-5.02013874E-14 2 -1.59059093E+04-9.00312825E+00 3.37893166E+00 2.96664746E-03 4.53525569E-05 3 -5.95543887E-08 2.34320292E-11-1.43709688E+04 7.43314023E+00-1.29376235E+04 4 593-66-8 C2H3I Ethylene Iodide SIGMA=1 STATWT=1 IA=5.56149 IB=94.8920 IC=100.45348 Nu=3115,3067,3011,1598,1353,1251,1084,980,946,553,[531,311] REF=IR Webbook + [] B3LYP/6-31G* calc. HF298=130.56+/-1.12 kJ REF=ATcT C 2011 {HF298=128.876 kJ HF0=137.906 kJ REF=NIST 94 est.} Max Lst Sq Error Cp @ 6000 K 0.47%. C2H3I Iodoethyle T 6/11C 2.H 3.I 1. 0.G 200.000 6000.000 B 153.94969 1 6.44273647E+00 8.41887780E-03-3.00447900E-06 4.82844717E-10-2.88126081E-14 2 1.30010205E+04-4.03486413E+00 2.74108792E+00 1.25141822E-02 8.60970302E-06 3 -2.16359126E-08 1.00821068E-11 1.42911282E+04 1.64780120E+01 1.57026692E+04 4 75-05-8 C2H3N METHYLCYANIDE (CH3CN) STATWT=1. SIGMA=3. IA=0.520332 IB=IC=9.02306 NU=3009(2),2954,2267,1448(2),1385,1041(2),920,362(2) REF=MELIUS R4A+ Shimanouchi MAX LST SQ ERROR CP @ 1300K 0.55% HF298=74.04+/-0.37 kJ REF= An & Mansson J Chem Thermo 15 (1983), 287 (NIST) {HF298=19.62 KCAL HF0=21.41 kcal REF=Melius} Max Lst Sq Error Cp @ 6000 K 0.55% CH3CN Methyl-Cya T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1 5.09921882E+00 9.69585649E-03-3.48051966E-06 5.61420173E-10-3.35835856E-14 2 6.60967324E+03-3.36087178E+00 3.82392803E+00 4.08201943E-03 2.16209537E-05 3 -2.89807789E-08 1.12962700E-11 7.44430382E+03 5.52656156E+00 8.90492212E+03 4 593-75-9 C2H3N METHYLISOCYANATE (CH3NC) STATWT=1. SIGMA=3. IA=0.520798 IB=IC=8.23484 NU=3014(2),2966,2166,1467(2),1429,1129(2),945,263(2) REF=MELIUS R4B+ Shimanouchi LST SQ ERROR CP @ 1300K 0.57% HF298=163.5+/-7.2 kJ REF=(NIST) Baghal-Vayjooee, Collister & Pritchard Can J. Chem 55,(1977), 2634 {HF298=44.82 KCAL HF0=46.46 kcal REF=Melius} Max Lst Sq Error Cp @ 6000 K 0.57%. CH3NC Methyl-Iso T01/03C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1 4.97319556E+00 9.82585931E-03-3.53150585E-06 5.70121357E-10-3.41242359E-14 2 1.74116304E+04-2.23784096E+00 5.06585777E+00-2.94992510E-03 3.52827212E-05 3 -4.04524450E-08 1.48573373E-11 1.80461340E+04 4.42065468E-01 1.96641976E+04 4 157-17-5 C2H3N 1-H aziridine cy(-CH=CH-NH-) SIGMA=1 STATWT=1 IA=2.6516 IB=3.4978 IC=5.8616 Nu=3367,3307,3202,1809,1403,1175,1077,968,896,734,562,542 HF298=90.267+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.53%. C2H3N 1-H aziridinT12/14C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1 6.14437702E+00 8.44241044E-03-2.95843975E-06 4.69678835E-10-2.77905909E-14 2 4.28061503E+04-8.33849391E+00 1.96752771E+00 1.35053710E-02 1.03961293E-05 3 -2.63943438E-08 1.25955517E-11 4.41913335E+04 1.45727525E+01 4.54238588E+04 4 157-16-4 C2H3N 2-H azeridine cy(-CH2-CH=N-) SIGMA=1 STATWT=1 IA=2.3518 IB=3.7663 Nu=3227,3197,3113,1765,1538,1293,1132,1045,1010,992,791,722 HF298=65.465+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.84%. C2H3N 2Haziridine T12/14C 2.H 3.N 1. 0.G 200.000 6000.000 B 41.05196 1 5.26997034E+00 9.43930442E-03-3.36707155E-06 5.41051122E-10-3.22865327E-14 2 3.04490100E+04-4.32694993E+00 3.37127894E+00-2.90988156E-03 5.17606610E-05 3 -6.76266663E-08 2.72555757E-11 3.17307404E+04 9.47467222E+00 3.29430790E+04 4 107-16-4 C2H3NO CYANOMETHANOL NC-CH2-OH STATWT=1 SIGMA=1 IA=2.3575 IB=17.4351 IC=19.2646 Ir(OH)=0.14242 ROSYM=2 V(3)=1399. cm-1 NU=3751,3031,3004,2383, 1530,1477,1266,1264,1089,1044,900,578,373,233 HF298=-10.881 kcal HF0=-9.765 kcal REF=Burcat G3B3 calc. Max Lst sq Error Cp @ 6000 K 0.44%. NCCH2OH T06/04C 2.H 3.N 1.O 1.G 200.000 6000.000 B 57.05136 1 7.59341176E+00 9.44576002E-03-3.33630854E-06 5.32676082E-10-3.16483188E-14 2 -9.13477281E+03-1.33107264E+01 2.90218571E+00 1.63746784E-02 5.68147561E-06 3 -2.10178429E-08 1.02633942E-11-7.58531275E+03 1.22670504E+01-5.97871721E+03 4 180330-47-6 C2H3NO2 CYANOMETHYLPEROXIDE NC-CH2-O-OH SIGMA=1 STATWT=1 IA=2.5577 IB=34.3766 IC=36.1945 Ir(OH)=0.1531 ROSYM=1 V(3)=447.7 cm-1 Ir(OOH)=4.3879 ROSYM=3 V(3)=1165. cm-1 NU=3702,3082,3041,2382,1526,1416,1387,1237,1073,1048, 972,945,529,403,377,202 HF298=7.045 kcal HF0=9.421 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.43% NC-CH2-O-OH A08/04C 2.H 3.N 1.O 2.G 200.000 6000.000 B 73.05076 1 9.50764347E+00 1.00845926E-02-3.63251862E-06 5.84207205E-10-3.48052126E-14 2 -2.03333938E+02-1.92980150E+01 4.71323293E+00 1.82104447E-02 1.77781876E-06 3 -1.68344816E-08 8.64210464E-12 1.34399499E+03 6.62658109E+00 3.54516141E+03 4 3638-64-0 C2H3NO2 Nitroethylene STATWT=1 IA = 6.77795 IB = 17.4725 IC = 24.2505 Ir = 5.96 ROSYM = 2 V(2) =1763. cm-1 Nu=3103,3094,3013,1699,1628,1479,1378, 1264,1066,1026,966,904,828,654,544,536,323. REF=Melius Database D39 HF298=7.055+/-2. kcal REF=Burcat G3B3 {HF298 = 7.955 kcal REF=Melius Database 1988 D39} Max Lst Sq Error Cp @ 6000 0.52% CH2CH-NO2 Nitroe T 5/10C 2.H 3.N 1.O 2.G 200.000 6000.000 B 73.05076 1 1.00660749E+01 1.04932463E-02-3.92098164E-06 6.47762354E-10-3.93532421E-14 2 -7.63649799E+02-2.61809986E+01 2.75938813E+00 1.70696034E-02 2.37367727E-05 3 -4.77983241E-08 2.14793085E-11 1.84339622E+03 1.46556012E+01 3.55019358E+03 4 591-09-3 C2H3NO4 Acetyl-Nitrate CH3C(O)-O-NO2 SIGMA=1 STATWT=1 IA=14.2331 IB=46.1172 IC=47.0587 Ir(CH3)=0.5224 ROSYM=3 V(3)=316. cm-1 (as in acetone) Ir(NO2)= 4.91976 ROSYM=2 V(3)=3183 cm-1 (as in ethyl-nitrate) Nu=3187,3144,3077,1872, 1841,1501,1498,1422,1386,1201,1075,1010,918,807,733,630,611,528,524.5,322,177, 110.6 HF298=-72.575 kcal HF0=-287.915 kJ REF=Burcat G3B3 {HF298=-79.39 kcal REF=Thergas, Benson; -90.66 kcal Yoneda} Max Lst Sq Error Cp @ 1300 K 0.59% CH3C(O)O-NO2 T10/05C 2.H 3.N 1.O 4.G 200.000 6000.000 B 105.04956 1 1.30726705E+01 1.34926148E-02-5.15307133E-06 8.61746253E-10-5.27499953E-14 2 -4.20015166E+04-3.82747733E+01 4.58677580E+00 2.57381073E-02 7.22442369E-06 3 -2.89638384E-08 1.36357418E-11-3.90455021E+04 8.42920897E+00-3.65209495E+04 4 2278-22-0 C2H3NO5 Peroxy-Acetyl Nitrate CH3C(O)-OO-NO2 SIGMA=1 STATWT=1 IA=16.7510 IB=64.9955 IC=65.3601 Ir(CH3)=0.5260 ROSYM=3 V(3)=316. cm-1 (as in acetone) Ir(NO2)=5.82726 ROSYM=2 V(3)=3183. cm-1 (as in ethyl-nitrate) Nu=3187.5,3145, 3077,1908,1841,1500,1498,1421,1370,1191,1074,1006,979,838,807,726,720,612,578, 494,371,331,314,96.96,94.75 HF298=-60.861 kcal HF0=-237.02 kJ REF=Burcat G3B3 calc {HF298=-60.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.57%. CH3C(O)O-ONO2 T10/05C 2.H 3.N 1.O 5.G 200.000 6000.000 B 121.04896 1 1.55408388E+01 1.40048576E-02-5.36494736E-06 8.99942200E-10-5.52250795E-14 2 -3.70096529E+04-5.01761792E+01 4.24490450E+00 3.67552626E-02-8.51526983E-06 3 -1.82736208E-08 1.08141896E-11-3.34193059E+04 1.03519605E+01-3.06262695E+04 4 54524-31-1 C2H3NS MercaptoAcetonitrile HS-CH2-CN SIGMA=1 STATWT=1 IA=3.6302 IB=27.6468 IC=30.3265 Ir(SH)=0.55764 ROSYM=1 V(3)=13001. cm-1 Nu=3135.5, 3085,2687.5,2368,1466,1287,1221,1019,947,796,696,491,379,217,[176 intern. rotat] HF298=31.181+/-2. kcal REF=Burcat G3B3 {HF298=2.36 kcal? REF=RMG Greene 2013} Max Lst Sq Error Cp @ 6000 K 0.43%. C2H3NS HS-CH2-CN T 3/16C 2.H 3.N 1.S 1.G 200.000 6000.000 B 73.11796 1 8.61153459E+00 8.74623939E-03-3.12893861E-06 5.03620933E-10-3.00832307E-14 2 1.23118090E+04-1.61184614E+01 2.39194716E+00 2.71157893E-02-2.12406081E-05 3 5.35374977E-09 1.08149498E-12 1.39489968E+04 1.56366073E+01 1.56907989E+04 4 288-88-0 C2H3N3 1H-1,2,4-Triazole Cy SIGMA=1 STATWT=1 IA=8.1747 IB=8.5495 IC=16.7242 Nu=3656,3283,3277,1568,1480.5,1404,1330,1284.5,1191,1153,1086,991,961,898,839, 701,683,538 REF=Burcat G3B3 HF298=192.7+/-0.8 kJ REF=Jimenaz et al JCT 21, (1989),759 {HF298=193.7+/-1.9 kJ REF=Faour & Akasheh JCS PERKIN Trans 2,(1985), 759; HF298=46.612+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 1.13% **** @ 6000 K 0.52%. C2H3N3 1H-1,2,4 T 5/13C 2.H 3.N 3. 0.G 200.000 6000.000 B 69.06544 1 8.42424592E+00 1.20945438E-02-4.35781637E-06 7.05600365E-10-4.23484122E-14 2 9.29303655E+04-2.12657827E+01 2.46883300E+00 1.33336384E-03 7.41383523E-05 3 -1.04259827E-07 4.31435033E-11 9.57051654E+04 1.55778608E+01 9.69698515E+04 4 3170-69-2 C2H3O Acetyl Radical CH3*CO SIGMA=1 STATWT=2 A=2.9436 B=0.334 C=0.3186 BROT=10.51589 ROSYM=3 V(3)=92 1/cm NU=2904,2903,2826,1886,1405,1402,1325, 1025,925,817,454 REF=NIMLOS SODERQUIST & ELLISON JACS 111,(1989),7675 HF298=-10.3+/-1.8 kJ REF=Niiaranen, Gutman & Krasnoperov J. Phys. Chem. 96 (1992) 5881.; Ruscic et al JPCRD 2003 {HF298=-9.68+/-0.4 kJ REF=ATcT C 2011; HF298=-13.3 kJ G4 REF=Marochkin & Dorofeeva Comp. Theor. Chem 991,(2012},182} Max Lst Sq Error Cp @ 6000 K 0.62% CH3CO RADICAL IU2/03C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1 0.53137165E+01 0.91737793E-02-0.33220386E-05 0.53947456E-09-0.32452368E-13 2 -0.36450414E+04-0.16757558E+01 0.40358705E+01 0.87729487E-03 0.30710010E-04 3 -0.39247565E-07 0.15296869E-10-0.26820738E+04 0.78617682E+01-0.12388039E+04 4 15762-07-9 C2H3O+ Acetylium ion [CH3CO]+ Polynomial made from table calculated by Ruscic's ATcT TABLES generator. HF298=665.879 +/-0.72 kJ REF=ATcT C 2011 Thermal Electron Convention Max Lst Sq Error Cp @ 6000 K 0.54% CH3CO+ Acetylium TT8/11C 2.H 3.O 1.E -1.G 200.000 6000.000 A 43.04407 1 5.38190942E+00 9.45572763E-03-3.39695691E-06 5.48225731E-10-3.28062322E-14 2 7.81855758E+04-4.94235171E+00 3.31517723E+00 6.97633081E-03 1.75092244E-05 3 -2.69576366E-08 1.11130038E-11 7.91705828E+04 7.74260291E+00 8.007592064+04 4 78944-68-0 C2H3O- Acetylium anion [CH3CO]- SIGMA=1 STATWT=1 A=2.008 B=0.347 C=0.313 BROT(CH3)=10.51589 ROSYM=3 V(3)=1050. cm-1 Nu=3012,2992,2863,1569,1450,1442, 1253,986,812,630,478 REF=CCCBDB.NIST.GOV B3LYP/TZVP HF298=-55.6+/-1.9 kJ REF=Ruscic ATcT 6 2011. Max Lst Sq Error Cp @ 6000 K 0.48%. C2H3O- CH3CO- T 6/13C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1 6.34225041E+00 8.13007092E-03-2.91531850E-06 4.69954410E-10-2.81012436E-14 2 -9.28264633E+03-8.12458288E+00 2.41723661E+00 1.76717040E-02-9.04883576E-06 3 -1.03230911E-09 1.99106024E-12-8.11220974E+03 1.25095416E+01-6.68710483E+03 4 6912-06-7 C2H3O Vinyl oxy radical (CH2=CHO*) This radical is in resonance with the next radical CH2=CHO*<==>*CH2-CH=O which is probably preferred, therefore both radicals have the same polynomial SIGMA=1 STATWT=2 Ia=1.2527 Ib=7.3645 Ic=8.6172 Nu=3284,3174,2965,1572,1495,1416,1168,985,976,751,505,459 HF298=12.75 kJ HF0=20.189 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.49% CH2=CHO* Vinyl- T04/06C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1 5.91636535E+00 8.84650426E-03-3.14954895E-06 5.05413189E-10-3.01304621E-14 2 -1.04779892E+03-6.10649981E+00 2.66873956E+00 9.62329538E-03 1.60617438E-05 3 -2.87681820E-08 1.25030066E-11 2.19438429E+02 1.25694476E+01 1.53380440E+03 4 4400-01-5 C2H3O (*CH2CHO) RADICAL SIGMA=1 SIGMA=1 STATWT=2 IA=1.2537 IB=7.3644 IC=8.6172 Ir=0.2678 ROSYM=2 V(3)=1500. NU=3284,3174,2965,1572,1495,1416, 1168,985,976,751,504 HF298=3.048 kcal REF=BURCAT G3B3 {HF298=6.22 kcal derived from Benson & O'Neal NSRDS-NBS 1970} MAX LST SQ ERROR Cp @ 6000 K 0.44 %. C2H3O2 *CH2-CH=O T03/10C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1 6.53928338E+00 7.80238629E-03-2.76413612E-06 4.42098906E-10-2.62954290E-14 2 -1.18858659E+03-8.72091393E+00 2.79502600E+00 1.01099472E-02 1.61750645E-05 3 -3.10303145E-08 1.39436139E-11 1.62944975E+02 1.23646657E+01 1.53380440E+03 4 31586-84-2 C2H3O OXIRANE (ETHYLENE OXIDE) RADICAL SIGMA=1 STATWT=2 IA=2.8160 IB=3.5503 IC=5.6365 Nu=3204,3144,3114,1551,1366,1195,1133,1089,1049,949,817,793 HF298=164.473 kJ HF0=172.90 kJ REF=Burcat G3B3 calc {HF298 = 139.83 KJ est of THERM}. Max Lst Sq Error Cp @ 200 K *** 1.0% *** @ 6000 K 0.51%. C2H3O Oxyrane Rad A 1/05C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1 5.60158035E+00 9.17613962E-03-3.28028902E-06 5.27903888E-10-3.15362241E-14 2 1.71446252E+04-5.47228512E+00 3.58349017E+00-6.02275805E-03 6.32426867E-05 3 -8.18540707E-08 3.30444505E-11 1.85681353E+04 9.59725926E+00 1.97814471E+04 4 107031-65-7 C2H3O2 HOCH2C*=O Acetaldehyde-1-ol-2-yl SIGMA=1 STATWT=2 A0=1.57236 B0=0.1447286 C0=0.135957 Ir(OH)=0.5793 ROSYM=1 V3=258.8 cm-1 est No second rotor. Nu=3761,3019,2929,1942,1503,1414,1241,1230,1119,864,838,519,318,252 HF298=-34.757+/-2. kcal REF=Burcat G3B3 {HF298=-41.8 kcal REF=NIST 94; HF298=-38.12 kcal REF=Curran Therm Private Commun.} Max Lst Sq Error Cp @ 6000. K 0.46% C2H3O2 HOCH2C=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1 7.40928461E+00 9.67444701E-03-3.43429218E-06 5.50254219E-10-3.27755647E-14 2 -2.05911816E+04-9.38925633E+00 4.96762349E+00 4.63780544E-03 2.87003141E-05 3 -4.05035680E-08 1.63647431E-11-1.93587833E+04 6.03170732E+00-1.74903017E+04 4 3250-67-7 C2H3O2 HOC*HCH=O Acetaldehyde-1-ol-1-yl SIGMA=1 STATWT=2 IA=1.5415 IB=18.9082 IC=20.4497 Ir(OH)=0.13659 ROSYM=1 V3=258.8 cm-1 est Ir(O=CH2-)=1.7421 ROSYM=1 V(3)=1400. cm-1 est. Nu=3769,3205,2965,1621,1534, 1376,1279,1258,1100,961,707,583,399 HF298=-42.077+/-2 kcal REF=Burcat G3B3 {HF298=-42.07 kcal REF=Curran THERM Private comm.} Max Lst Sq Error Cp @ 6000 K 0.41%. C2H3O2 HOCHCH=O T11/09C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1 7.62957571E+00 8.48056759E-03-2.98126952E-06 4.74600406E-10-2.81443562E-14 2 -2.43120821E+04-7.85836095E+00 4.27439457E+00 5.71107593E-03 2.99872868E-05 3 -4.56656119E-08 1.92681844E-11-2.28858866E+04 1.21596114E+01-2.11738476E+04 4 16481-04-2 C2H3O2 Methyl Formate Radical *COOCH3 SIGMA=1 STATWT=2 IA=1.4369 IB=17.9322 IC=18.8320 Ir(CH3)=0.5032 ROSYM=3 V(3)=903. cm-1 (Acetone) Nu=3188,3155, 3076,1887,1525,1521,1494,1231,1182,1134,1004,615,316,218 HF298=-163.385 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.51% C2H3O2 Methyl fo T10/07C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1 7.00171955E+00 1.01977290E-02-3.65621800E-06 5.89475086E-10-3.52561321E-14 2 -2.26135780E+04-9.05267669E+00 4.75563598E+00 7.80915313E-03 1.62272935E-05 3 -2.41210787E-08 9.42644561E-12-2.15157456E+04 4.78096491E+00-1.96506108E+04 4 13799-69-4 C2H3O2 Acetic Radical CH3C(O)O* SIGMA=1 STATWT=2 IA=6.3304 IB=9.1429 IC=14.9472 Ir(CH3)=0.5032 ROSYM=3 V(3)=903. cm-1 (Acetone) Nu=3157,3135, 3063,1595,1487,1480,1410,1160,1067,998,904,566,545,395 HF298=-192.79+/-8. kJ REF=Burcat G3B3 with B3LYP/6-31+G(d) {HF298=-215.0-216.3+/-12.5 kJ REF=Holmes Lossing & Mayer JACS 113, (1991),9723; HF298=-197.8 kJ estim REF=El-Nahas, Navarro, Simmie, Bozzelli, Curran, Dooley, Metcalf JPC A 111,(2007),3727-3739. HF298=-207.52 kJ REF=Benson & O'Neal Free Radicals Willey 1973 Vol 2} Max Lst Sq Error Cp @ 6000 K 0.48%. C2H3O2 CH3C(O)O* T05/09C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1 7.62274600E+00 9.66664529E-03-3.47122481E-06 5.60301057E-10-3.35405698E-14 2 -2.63946612E+04-1.31344143E+01 2.81652185E+00 1.74597055E-02 1.83449161E-06 3 -1.54957310E-08 7.72993893E-12-2.47922272E+04 1.30310283E+01-2.31872175E+04 4 88181-72-0 C2H3O2 CH2=CHOO* VinylPeroxy (EthenylDioxy) SIGMA=1 STATWT=2 IA=1.6236 IB=17.1645 IC=18.7881 Nu=3290,3243,3197,1691,1429,1306,1199,1152,983.5,896, 885.5,683,570.5,350,143 HF298=25.28+/-2. kcal REF=Burcat G3B3 {HF298=27.5 +/-0.9 kcal REF=Goldsmith Green et al JPC A 116,(2012),9033} Max Lst Sq Error Cp @ 200 & 6000 K 0.46%. C2H3O2 CH2=CHOO T04/15C 2.H 3.O 2. 0.G 200.000 6000.000 B 59.04402 1 8.04715509E+00 9.61875677E-03-3.42876246E-06 5.50840138E-10-3.28695639E-14 2 9.31407611E+03-1.57422271E+01 3.17816083E+00 1.19393061E-02 2.30092989E-05 3 -4.19676146E-08 1.85959687E-11 1.11139546E+04 1.18676223E+01 1.27213173E+04 4 74-85-1 C2H4 ETHYLENE STATWT=1. SIGMA=4. A0=4.86596 B0=1.001329 C0=0.828424 NU=3021,1625,1344,1026,3083,1222,949,940,3105,826,2989,1444 REF=CHAO & ZWOLINSKY, JPCRD 4,(1975),251 HF298=52.5 kJ HF0=61.025 kJ REF=TRC 4/1988 {HF298=52.55 +/-0.14 kJ REF=ATcT C} MAX LST SQ ERROR Cp 20K 0.80 . C2H4 g 1/00C 2.H 4. 0. 0.G 200.000 6000.000 B 28.05316 1 3.99182724E+00 1.04833908E-02-3.71721342E-06 5.94628366E-10-3.53630386E-14 2 4.26865851E+03-2.69081762E-01 3.95920063E+00-7.57051373E-03 5.70989993E-05 3 -6.91588352E-08 2.69884190E-11 5.08977598E+03 4.09730213E+00 6.31426266E+03 4 34470-02-5 C2H4+ Ethylene ion SIGMA=2 STATWT=2 A0=4.780708 B0=0.916262 C0=0.7815978 Nu=[3197(2),3132(2)],2979,1488,1412,1259,1103,901,813,84.1 REF=Webbook Jacox + [ ] B3LYP/6-31G(d) calc. HF298=1074.461+/-0.207 kJ REF=ATcT A 2005 {HF298=1074.44+/-0.15 kJ REF=ATcT C 2011; HF298=1074.82+/-8. kJ REF=Burcat G3B3 calc} Thermal Electron Convention. Max Lst Sq Error Cp @ 6000 K 0.49% C2H4+ T 1/09C 2.H 4.E -1. 0.G 298.150 6000.000 B 28.05261 1 3.57247735E+00 1.03704311E-02-3.56044711E-06 5.56560693E-10-3.25462457E-14 2 1.27595821E+05 6.10250239E+00 3.07281087E+00 8.82261132E-03 4.18611736E-06 3 -8.85701366E-09 3.68194989E-12 1.27897704E+05 9.43784777E+00 1.29227218E+05 4 4218-50-2 CH3CH Biradical singlet SIGMA=3 STATWT=1 IA=0.6919 IB=3.1874 IC=3.389 No internal Rotor Nu=3103,3011,2901,2869,1544,1395,1337,1290,1116,967.5,582,521 REF=Burcat G3B3 HF298=366.85+/-1.12 kJ REF=ATcT C 2012 {HF298=365.48+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.56% CH3CH singlet T 1/12C 2.H 4. 0. 0.G 200.000 6000.000 B 28.05316 1 4.41071270E+00 1.01797322E-02-3.62369216E-06 5.81172762E-10-3.46246213E-14 2 4.20170273E+04-1.62409366E+00 3.33192708E+00 2.63200646E-03 2.75615270E-05 3 -3.63483883E-08 1.43362286E-11 4.28328223E+04 6.50014989E+00 4.41216620E+04 4 4218-50-2 CH3CH Biradical triplet SIGMA=3 STATWT=3 IA=0.6087 IB=3.4278 IC=3.5094 Nu=3227,3070,3006,2963,1469(2),1401,1112,1082,999,772,196.6 REF=Burcat G3B3 HF298=354.46+/-1.11 kJ REF=Ruscic ATcT D 2013 {HF298=351.43+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.52%. CH3CH triplet T 3/16C 2.H 4. 0. 0.G 200.000 6000.000 B 28.05316 1 4.51813859E+00 9.93208503E-03-3.49947773E-06 5.57330265E-10-3.30401371E-14 2 4.05336285E+04-3.47836223E-01 4.61766047E+00-4.92140202E-03 4.52704377E-05 3 -5.47275633E-08 2.12359032E-11 4.11716464E+04 2.54428230E+00 4.26314960E+04 4 35829-99-3 CH3CH- biradical anion SIGMA=3 STATWT=2 IA=0.7070 IB=3.5254 IC=3.7153 Nu=2851,2698,2653,2549,1504,1496,1392,1265,904.6,879.5,844,361 REF=Burcat G3B3 HF298=314.68+/-2.04 kJ REF=ATcT C 2011 {HF298=314.01+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.69% CH3CH- anion HF T 1/12C 2.H 4.E 1. 0.G 298.150 6000.000 B 28.05371 1 4.62263903E+00 1.03555806E-02-3.77239002E-06 6.14452727E-10-3.70039756E-14 2 3.56092590E+04-2.04789146E+00 2.50725709E+00 9.66187478E-03 8.40584928E-06 3 -1.40911294E-08 5.29942659E-12 3.66211901E+04 1.07369885E+01 3.78470890E+04 4 106-93-4 C2H4Br2 1,2-DIBROMOETHANE CH2BrCH2Br SIGMA=2 STATWT=1 IA=2.97631 IB=144.7450 IC=146.6523 Ir=23.5621 ROSIM=3 V(3)=3189 cm-1. REF=G3B3LYP calc Nu=3037,3013, 2974,2972,1441,1440,1255(2),1186,1087,1053,933,753,660,589,193,190 REF=Shimanouchi, NIST Webbook HF298=-37.5 kJ REF=CRC-2001 HF0=-10.49 kJ {HF298=-37.55+/-1.24 kJ REF=ATcT A; HF298(liq)=-79.26+/-1.24 kJ REF=ATcT A} Max Lst Sq Error Cp @ 6000 K 0.55%. 1,2-DiBROMOETHAN T 1/04C 2.BR 2.H 4. 0.G 200.000 6000.000 B 187.86116 1 9.36432367E+00 1.10025521E-02-4.09730912E-06 6.76535723E-10-4.11107071E-14 2 -8.49220956E+03-1.85401970E+01 4.62116185E+00 9.41442414E-03 3.26665289E-05 3 -5.17217094E-08 2.19245862E-11-6.50317454E+03 9.40527055E+00-4.51018761E+03 4 557-91-5 C2H4Br2 1,1 DIBROMOETHANE CH3CHBr2 SIGMA=1 STATWT=1 IA=16.2092 IB=70.0012 IC=83.7991 Ir=0.52735 ROSYM=3 V(3)=1583 cm-1 REF=G3B3LYP calcs. NU=3023,2996, 2985,2937,1443(2),1383,1260,1172,1070,1045,966,620,545,342,275,172.(253=rot) HF298=-36.3+/-7.6 kJ REF=ATcT C 2011 {HF298=-37.60+/-1.23 kJ REF=ATcT C 2011; HF298=-41 kJ REF=Kudchadker JPCRD 8 (1979),519-526; HF298=-36.61+/-8 kJ REF=Burcat G3B3 calc} HF298(cr,l)=-66.26+/-1.34 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.44% C2H4BR2 1,1-Dibr T 6/11C 2.H 4.BR 2. 0.G 200.000 6000.000 B 187.86116 1 1.04284559E+01 9.15468255E-03-3.33553902E-06 5.43422075E-10-3.27092562E-14 2 -8.57023200E+03-2.42749041E+01 3.81695253E+00 1.83494402E-02 1.10210199E-05 3 -3.12896064E-08 1.48605060E-11-6.36201306E+03 1.19104115E+01-4.36586161E+03 4 16520-13-1 C2H4Cl alfa Chloroethyl Rad. CH3CHCl* SIGMA=1 STATWT=2 IA=1.9868 IB=15.4145 IC=16.8517 Ir=0.50705 ROSYM=3 V(3)=650. cm-1 Nu=3238,3120,3073,2993,1512, 1492,1436,1318,1126,1048,1016,726,389,319 HF298=80.718+/-8. REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.49%. C2H4Cl alfaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 B 63.50586 1 6.33557579E+00 1.05535090E-02-3.72692346E-06 5.94577539E-10-3.52943207E-14 2 7.00241054E+03-5.42089862E+00 4.52093357E+00 7.18692942E-03 1.81348982E-05 3 -2.69955922E-08 1.08742755E-11 7.92869711E+03 6.01920526E+00 9.70805592E+03 4 16519-99-6 C2H4Cl Beta-CHLOREETHYL RADICAL (CH2ClCH2) STATWT=2 SIGMA=1 IA=2.61729 IB=14.31277 IC= 15.9312 Ir=0.292687 ROSYM=2 V3=650 cm-1 NU=1006,3002,2992, 2946,2921,676,1446,1444,1368,1324,1236,1140,954,336 REF=Skinner & Rabinovitch Bul Soc Chim Belge 82,(1973),305 HF298=97.998+/-8. kJ {HF298=90.12 KJ REF=THERM} Max Lst Sq Error Cp @ 6000 K 0.55% C2H4Cl betaCLEthylT 3/10C 2.H 4.CL 1. 0.G 200.000 6000.000 B 63.50586 1 5.99819049E+00 1.11132750E-02-3.98843798E-06 6.43305132E-10-3.84817170E-14 2 9.04451655E+03-4.15831190E+00 4.59020227E+00 6.37689976E-04 3.84996846E-05 3 -4.91337133E-08 1.91339874E-11 1.01373505E+04 6.59847208E+00 1.17863407E+04 4 1615-75-4 C2H4ClF 1,1-ChloroFluoroEthane SIGMA=1 STATWT=1 IA=9.3209 IB=18,5537 IC=25.7683 Ir=0.261835 ROSYM=3 V(3)=1358 cm-1 (0.5 of CH3CHCl2+CH3CHF2 barr) Nu=3167,3146,3126,3070,1516,1511,1445,1400,,1328,1165,1139,1050,922,665,473,370, 321 HF298=-74.259 kcal REF=Burcat G3B3 calc {HF298=-74.6 kcal REF=Bond JOC 72, (2007),7313} Max Lst Sq Error Cp @ 6000 K 0.45&. C2H4ClF 1,1-Chlo T 8/08C 2.H 4.CL 1.F 1.G 200.000 6000.000 B 82.50426 1 8.38719609E+00 1.15429395E-02-4.11895613E-06 6.62023392E-10-3.95114876E-14 2 -4.09989398E+04-1.74887371E+01 2.77222709E+00 1.80274774E-02 1.20988116E-05 3 -3.06480190E-08 1.41831943E-11-3.90491929E+04 1.35856773E+01-3.73683664E+04 4 107-06-2 C2H4Cl2 1,2-Dichloroethane CH2ClCH2Cl Freon 150 SIGMA=2 STATWT=1 IA=2.8887 IB=56.9756 IC=58.8017 Ir=8.85066 ROSYM=3 V(3)=3028.5 cm-1 REF=G3B3LYP calc. Nu=3005(2),2983,1957,1461,1445,1304,1264,1232,1123,1052,989,773,754,728,300,222 HF298=-130.069+/-0.59 kJ REF=ATcT A {HF298=-130.21 kJ REF=Burcat G3B3 calc; HF298=-125.4 +/-1.0 kJ REF=Webbook 2003} Max Lst Sq Error Cp @ 1300 K 0.65% 1,2-DiChloroethan ATcT/AC 2.CL 2.H 4. 0.G 200.000 6000.000 B 98.95856 1 9.68476700E+00 1.12630298E-02-4.31576920E-06 7.25209500E-10-4.45818752E-14 2 -1.99525878E+04-2.39965067E+01 4.68235340E+00 3.93962518E-03 5.07306234E-05 3 -7.03930514E-08 2.83531047E-11-1.75372415E+04 6.96581596E+00-1.56436158E+04 4 75-34-3 C2H4CL2 1,1-Dichloroethane CH3-CHCL2 SIGMA=1 STATWT=1 IA=13.1941 IB=27.0599 IC=38.0284 Ir=0.5227 ROSYM=3 V(3)=1574. cm-1 Nu=3173,3152,3148,3971,1515, 1510.5,1441,1325,1282,1112.5,1087,995.3,672.6,642.8,405,320.7,273.4 HF298=-127.38+/-1.02 kJ REF=ATcT C 2011 {HF298=-132.48+/-8. kJ REF=Ruscic G3B3 calc; HF298=-132.5+/-3.5 kJ REF=Manion estim Webbook 2010; HF298=-127.6 +/-1.1 REF=CRC 2001} Max Lst Sq Error Cp @ 6000 K 0.45%. C2H4Cl2 1,1-Dich T 6/11C 2.H 4.CL 2. 0.G 200.000 6000.000 B 98.95856 1 9.09567674E+00 1.08697157E-02-3.86741990E-06 6.20397968E-10-3.69782326E-14 2 -1.91148895E+04-1.97555082E+01 3.18055846E+00 1.94629497E-02 7.84537538E-06 3 -2.67053479E-08 1.28978565E-11-1.71561838E+04 1.25299229E+01-1.53202053E+04 4 90584-32-0 C2H4CL2O2 Alfa CHLOROPEROXYETHANE CH3CCl2O-OH SIGMA=3 IA=46.623 IB=38.942 IC=35.485 IR(C-C)=0.5163539 IR(C-O)=4.310 IR(O-O)=0.144446 V(3)(C-C)=1601.9 cm-1 V(3)(C-O)=2973. cm-1 V(3)(O-O)=1916.7 cm-1 NU=3651,3009,2995,2922,1465, 1462,1439,1413,1194,1132,1099,1066,924,734,563,549,406,352,299,288,269 HF298=-55.3 KCAL REF=Lay et al JPC 100,(1996),8240 Max Lst Sq Error Cp @ 1300 K 0.44% C2H4O2CL2 T01/97C 2.H 4.O 2.CL 2.G 200.000 6000.000 B 130.95796 1 1.55129087E+01 1.03537432E-02-3.85668118E-06 6.37648016E-10-3.88430532E-14 2 -3.39225403E+04-5.01703472E+01 2.43416999E+00 4.58166561E-02-3.41051998E-05 3 5.34704665E-09 3.11610278E-12-3.03007573E+04 1.74771898E+01-2.78278816E+04 4 52067-19-3 C2H4F Alfa-FLUOROETHYL RADICAL (CH3CHF) STATWT=2. SIGMA=1. IA=1.7795 IB=8.7444 IC=9.927 IR=0.48875 ROSYM=3. V(3)=587. 1/CM {HF298=-17.26 kcal} REF=CHEN, RAUK & TSCHUIKOW-ROUX JCP 93,(1990),1187 NU=3183,3128,3073,2982,1516,1493,1447,1391, 1207,1144,1038,924,575,400.4 HF298=-18.083+/-2. kcal REF=Burcat G3B3 calc MAX LST SQ ERROR Cp @ 6000 K 0.53% C2H4F alfa-Fluor T 4/10C 2.H 4.F 1. 0.G 200.000 6000.000 B 47.05156 1 5.75331333E+00 1.11537753E-02-3.96206053E-06 6.34664198E-10-3.77832181E-14 2 -1.17172690E+04-3.95888581E+00 4.74843909E+00 5.09114984E-04 3.62637445E-05 3 -4.54978044E-08 1.75184149E-11-1.07767888E+04 4.50273732E+00-9.09966697E+03 4 28761-00-4 C2H4F beta-Fluoroethyl radical CH2FCH2* SIGMA=1 STATWT=1 IA=2.0300 IB=8.4036 IC=9.7999 Ir=0.4887 ROSYM=2 V(3)=587. cm-1 Nu=3289,3283,3036,2959,1520,1475, 1424,1250,1134,1104,989,852,484,409.5 HF298=-14.601+/-2. kcal REF=Burcat G3B3 {HF298=-13.50 kcal REF=THERGAS; NONIST} Max Lst Sq Error Cp @ 6000 K 0.50%. C2H4F beta-Fluor T 4/10C 2.H 4.F 1. 0.G 200.000 6000.000 B 47.05156 1 6.17560952E+00 1.07042948E-02-3.78369889E-06 6.04072338E-10-3.58779020E-14 2 -1.00598272E+04-5.63727120E+00 4.38588734E+00 4.44184913E-03 2.81593156E-05 3 -3.89282386E-08 1.56055864E-11-9.03176880E+03 6.28370097E+00-7.34746654E+03 4 624-72-6 C2H4F2 1,2-DiFluoroEthane CH2FCH2F HFC-152 SYMNO=2 STATWT=1 IA=2.6303 IB=21.7818 IC=23.3466 Ir=2.9183 ROSYM=3 V(3)=2518 cm-1 Nu=274,459,824, 1087(2),1095,1195,1243,1312,1383,1481,1550,1561,1061,1066,3101,3127 REF=Burcat G3B3 calc HF298=-450.44+/-4.92 kJ REF=ATcT C {HF298=-447.55 kJ REF=Burcat G3B3 calc; HF298=-420.7 kJ REF=PM3} Max Lst Sq Error Cp @ 200 & 1300 K 0.65%. C2H4F2 HFC-152 T 9/10C 2.H 4.F 2. 0.G 200.000 6000.000 B 66.04997 1 1.00315710E+01 1.11994308E-02-4.26519119E-06 7.11447245E-10-4.35028559E-14 2 -5.88192068E+04-2.85864919E+01 5.58943786E+00-1.13537115E-02 9.78443079E-05 3 -1.22110880E-07 4.76646013E-11-5.59730411E+04 2.61081947E+00-5.41655491E+04 4 75-37-6 C2H4F2 1,1-DiFluoroEthane CH3CHF2 HFC-152a SYMNO=1 STATWT=1 IA=8.9734 IB=9.3724 IC=16.3619 Ir=0.5060 ROSYM=3 V(3)=1142 cm-1 Nu=3031,3019,2990, 2978,2955,[1515],1461,1426,1414,1373,[1177],1138,956,938,573,460.5,377] REF=G3B3 freq IR spectra + B3LYP [] HF298=-500.45+/-5.6 kJ REF=ATcT C 2011; {HF298=-497.0+/-4. kJ REF=Webbook 2003; HF298=-505.42+/-8 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 6000 K 0.52%. C2H4F2 HFC-152a T 6/11C 2.F 2.H 4. 0.G 200.000 6000.000 B 66.04997 1 7.67995887E+00 1.22243125E-02-4.37573530E-06 7.04756402E-10-4.21223621E-14 2 -6.36471392E+04-1.47344376E+01 3.25212905E+00 1.18717590E-02 2.57923969E-05 3 -4.29488908E-08 1.82237758E-11-6.18388446E+04 1.11051557E+01-6.01899571E+04 4 624-73-7 C2H4I2 1,2-DiIodoEthane (CH2I)2 SIGMA=2 STATWT=1 IA=3.0098 IB=277.8999 IC= 279.8460 Nu=3206,3183,3131,3122,1500,1491,1297,1252,1189,1097,1057,887,739, 580,494,157,133,99 REF=Burcat B3LYP/6-311G* HF298=73.123+/-0.88 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.45%. (CH2I)2 DiIodoet T 9/11C 2.H 4.I 2. 0.G 200.000 6000.000 C 281.86210 1 8.99792320E+00 1.13468659E-02-4.02538767E-06 6.44386096E-10-3.83491665E-14 2 5.04473925E+03-1.48316454E+01 4.91611766E+00 9.85177542E-03 2.94591465E-05 3 -4.77833646E-08 2.04817633E-11 6.71549379E+03 9.12984712E+00 8.79462530E+03 4 N/A C2H4ON *C(O)CH2NH2 Radical SIGMA=1 STATWT=2 IA=1.9786 IB=19.7527 IC=20.9831 Ir(NH2)=0.3219 ROSYM=2 V(3)=1106 cm-1 Ir(-CO)=1.9145 ROSYM=1 V(3)=900. cm-1 Nu=3568,3480,3068,2938,1939,1691.5,1494,1391.5,1295,1161,1103, 902,837.5,794,512,335 REF=Burcat G3B3 HF298=29.3+/-3.3 kJ REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012),182 Max Lst Sq Error Cp @ 6000 K 0.43%. *C(O)CH2NH2 T 1/13C 2.H 4.N 1.O 1.G 200.000 6000.000 B 58.05930 1 8.01030421E+00 1.10811782E-02-3.86479217E-06 6.09941040E-10-3.59555609E-14 2 2.32166149E+02-1.32136674E+01 3.09588178E+00 2.26389083E-02-9.28632089E-06 3 -4.68682083E-09 4.03902737E-12 1.68409365E+03 1.26338359E+01 3.52395992E+03 4 7570-26-5 1,2-C2H4(NO2)2 1,2-DinitroEthane SIGMA=1 STATWT=1 IA=14.2459 IB=83.5171 IC=96.7229 [Ir(NO2)=5.97 ROSYM=2 V(3)=28. cm-1]x2 Ir(CH2NO2)=3.222 ROSYM=1 V3=1763 cm-1 Nu=3193,3176,3134,3128,1679,1674,1497(2),1444,1427,1386,1312,1312, 1300,1226.5,1107(2),942,921,812,745,668,598,578,565,400,266,158 REF=Burcat G3B3 HF298=-23.1+/-0.3 kcal exper REF=Miroshnichenko et al Russ Chem. Bul {HF298=-26.14+/-8. kcal REF=Burcat G3B3} HF298(liq)=-42.6+/-0.1 kcal REF=Miroshnichenko et al ibid. Max Lst Sq Error Cp @ 6000 K 0.57%. 1,2-C2H4(NO2)2 T 4/12C 2.H 4.N 2.O 4.G 200.000 6000.000 B 120.06424 1 1.43529977E+01 1.68114636E-02-6.35596443E-06 1.05306727E-09-6.40116269E-14 2 -1.79978546E+04-4.14649274E+01 4.16496294E+00 2.05652549E-02 4.77904116E-05 3 -8.16586258E-08 3.49355489E-11-1.40574963E+04 1.69052185E+01-1.16243050E+04 4 557-75-5 C2H4O Vinyl Alcohol SIGMA=1 STATWT=1 A0=1.990 B0=0.352 C0=0.299 BROT(OH)=27.732 ROSYM=1 V(1)=229.63 V(2)=1413.54 V(3)=208.75 v(4)=-20.32 NU=3633.5,3121.7,3062.3,3009.4,1663,1411.8,1300.0,1259.7,1118,947.6,486.1,960, 816.66,698.9 REF=Ruscic ATcT E 2016 vibs and rot consts from Jacox 2003 except nu3 and nu4 from B2PLYPD3/aug-cc-pVTZ quartic field calcs torsion from B2PLYPD3/aug-cc-pVTZ relaxed scan HF298=-29.8 kcal REF=Holm & Losing JACS 104, (1982),2648. {HF298=-28.85+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.42% C2H3OH Vinyl alc A 5/16C 2.H 4.O 1. 0.G 200.000 6000.000 B 44.05256 1 7.20200781E+00 9.59749604E-03-3.34348031E-06 5.28604398E-10-3.11832760E-14 2 -1.79990363E+04-1.34267646E+01 1.95966153E+00 2.01744811E-02-1.09658218E-06 3 -1.62414813E-08 9.15736550E-12-1.64393370E+04 1.43785378E+01-1.49958326E+04 4 75-21-8 C2H4O OXYRANE (ETHYLENE OXIDE) SIGMA=2 IA=3.2793 IB=3.8059 IC=5.9511 NU=3006,1498,1271,1120,877,3063,1300,860,3006,1472,1151,892,3065,1142,822 REF=SHIMANOUCHI HF298=-52.635 kJ FROM JANAF 1985. HF0=-40.082 kJ {HF298=-53.668 kJ REF=Burcat G3B3 calc 1/2005; HF298=-52.681+/-1.32 REF=ATcT C 2011) Max Lst Sq Error Cp @ 200 K ***1.17%*** @ 6000 K 0.59%. C2H4O OXYRANE L 8/88C 2H 4O 1 0G 200.000 6000.000 B 44.05256 1 0.54887641E+01 0.12046190E-01-0.43336931E-05 0.70028311E-09-0.41949088E-13 2 -0.91804251E+04-0.70799605E+01 0.37590532E+01-0.94412180E-02 0.80309721E-04 3 -0.10080788E-06 0.40039921E-10-0.75608143E+04 0.78497475E+01-0.63304657E+04 4 75-07-0 C2OH4 ACETALDEHYDE (CH3CHO) STATWT=1. SIGMA=1. IA=2.76748 IB=6.9781 IC=9.03498 Ir=0.44 ROSYM=3 V(3)=412.03 cm-1 Nu=3005,2967,2917,2822,1743,1441, 1420,1400,1352,1113,919,867,763,509 HF298=-166.19 kJ REF=CHAO, HALL,MARSH & WILHOIT JCPRD 15, (1986) p.1369 {HF298=-165.364+/-0.3 kJ REF=ATcT C; HF298=-170.7+/-1.5 kJ REF=Wiberg & Croker JACS 113,(1991),3447} Max Lst Sq Error Cp @ 6000 K 0.59%. CH3CHO L 8/88C 2H 4O 1 0G 200.000 6000.000 B 44.05256 1 0.54041108E+01 0.11723059E-01-0.42263137E-05 0.68372451E-09-0.40984863E-13 2 -0.22593122E+05-0.34807917E+01 0.47294595E+01-0.31932858E-02 0.47534921E-04 3 -0.57458611E-07 0.21931112E-10-0.21572878E+05 0.41030159E+01-0.19987949E+05 4 60427-04-5 C2H4O- Acetaldehyde anion CH3CHO- SIGMA=1 STATWT=2 IA=1.6643 IB=8.5882 IC=9.6490 Ir=0.44 ROSYM=3 V3=412.03 cm-1 Nu=2974,2924,2664,2599,1539,1470, 1465,1388,1328.5,1104,1013,864,639,408 REF=Burcat G3B3 HF298=76.0+/-2.5 kJ REF=Ruscic ATcT D 2013 {HF298=-55.597+/-1.91 kJ REF=ATcT C 2011; HF298=-70.84 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.67%. C2H4O- CH3CHO- T 4/14C 2.H 4.O 1.E 1.G 298.150 6000.000 B 44.05311 1 5.67450200E+00 1.16560818E-02-4.24331335E-06 6.90949475E-10-4.16051947E-14 2 -1.18454271E+04-4.64267330E+00 3.87000269E+00 5.37882936E-03 2.35266108E-05 3 -2.99887734E-08 1.09499453E-11-1.06873224E+04 7.69334337E+00-9.14064689E+03 4 141-46-8 C2H4O2 Acetaldehyde-1-ol (Glycolaldehyde) OHCH2CH=O SIGMA=1 STATWT=1 IA=2.1757 IB=19.2373 IC=20.8858 Ir(OH)=0.14418 ROSYM=1 V(3)=258.8 cm-1 as in OHCH2CH2OH Ir(CHO)=0.44 ROSYM=1 V(3)=412.03 cm-1 as in CH3CH=O Nu=3772, 3024,2994,2937,1845,1515,1451,1391,1246,1241,1112,1107,1000,741,544,322 HF298=-73.268 kcal REF=Burcat G3B3 {HF298=-75.02 kcal REF=Curran Therm Private comm; HF298=-75.8+/-1.3 kcal exper -76.1+/-0.5 kcal CCSD(T)/VPT2 REF=Stanton et al JPC A 144,(2016) DOI:10.1021/acs.jpca6b00652} Max Lst Sq Error Cp @ 6000 K 0.52% C2H4O2 acetaldeh T11/09C 2.H 4.O 2. 0.G 200.000 6000.000 B 60.05196 1 6.91088832E+00 1.23280849E-02-4.38373062E-06 7.03055164E-10-4.19009846E-14 2 -4.00211587E+04-6.96132551E+00 6.14926095E+00-5.96828114E-03 5.96003337E-05 3 -7.16663578E-08 2.74014411E-11-3.88356849E+04 1.86644598E+00-3.68696787E+04 4 64-19-7 C2H4O2(L) Acetic Acid liq CH3C(O)OH From Barin's tables 1987 HF298=-484.21+/- 0.17 kJ REF=Ruscic ATcT D 2013 {HF298=-248.089 kJ REF=Barin 1987} Max Lst Sq Error Cp @ 3oo K 0.0%. C2H4O2(L) Aceti acB 5/16C 2.H 4.O 2. 0.L 298.150 389.000 C 60.05196 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.48334956E+01 3.75831727E-05-5.46807947E-08 3 0.00000000E+00 0.00000000E+00-6.26605392E+04-6.53011500E+01-5.82367452E+04 4 64-19-7 C2H4O2 ETHANOIC (ACETIC) ACID STATWT=1 SIGMA=1 IA=7.40342 IB=8.85376 IC=15.7599 Brot(CH3)=5.6488 ROSYM=3 V(3)=168.23 cm-1 Brot(OH)=21.255 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192.4 cm-1 NU=3583,3051,2944,1788,1430,1382,1264, 1182,989,847,657,581,2996,1430,1048,642,(565,75 TORSION) HF298=-432.25 kJ. REF=CHAO & ZWOLINSKI JPCRD 7,(1978),363. {HF298=-432.216+/-1.5 kJ REF=ATcT A HF298=-433.2 kJ REF=Burcat G2B3 calc} HF298(liq)=-484.216+/-0.17 kJ REF=ATcT A Max Lst Sq Error Cp @ 1300 K 0.87%. CH3COOH g 6/00C 2.H 4.O 2. 0.G 200.000 6000.000 B 60.05196 1 7.67084601E+00 1.35152602E-02-5.25874333E-06 8.93184479E-10-5.53180543E-14 2 -5.57560970E+04-1.54677315E+01 2.78950201E+00 9.99941719E-03 3.42572245E-05 3 -5.09031329E-08 2.06222185E-11-5.34752488E+04 1.41053123E+01-5.19873137E+04 4 N/A C2H4O2+ Acetic Acid Cation SIGMA=1 STATWT=2 IA=7.2116 IB=9.0049 IC=15.6693 Brot(CH3)=5.6488 ROSYM=3 V(3)=168.23 Brot(OH)=21.255 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192.4 cm-1 Nu=3581,3161.5,3110,3032,1578,1461,1437,1396,1292, 1201,1010,994,851,669,545,456 REF=Burcat G3B3 HF298=888.25+/-5.5 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.89%. C2H4O2+ Acetic T 8/11C 2.H 4.O 2.E -1.G 298.150 6000.000 B 60.05141 1 7.84748155E+00 1.32422705E-02-5.13410586E-06 8.70236660E-10-5.38279314E-14 2 1.03067936E+05-1.53850393E+01 1.32659489E+00 2.34219123E-02-2.11451166E-06 3 -1.12288445E-08 5.36690386E-12 1.05433094E+05 2.06480551E+01 1.06831311E+05 4 107-31-3 C2H4O2 MethylFormate HCOOCH3 SIGMA=1 STATWT=1 IA=4.1878 IB=12.2832 IC=15.9404 Ir(CH3)=0.51926 ROSYM=3 V(3)=272. cm-1 Nu=3188,3154,3079,3071, 1832,1524,1514,1488,1417,12461197,1185,1037,947,760,348,300 HF298=-357.796+/- 0.6 kJ REF=ATcT C 2011 {HF298=-363.6+/-8. kJ; REF=Burcat G3B3 calc; HF298=-362. kJ REF=Hine & Klueppel JACS 96,(1974),2924; HF298=-355.5 kJ REF=Hall & Baldt JACS 93,(1971),140; HF298=-358.15+/-7. kJ REF=Allendorf-Melius, Sandia Database BAC/MP4 2008; HF298=-371.5+/-15. kJ/mol REF=Catoire et al IJCK 39,(2007),481} Max Lst Sq Error Cp @ 6000 K 0.58 %. C2H4O2 methylfor T 7/11C 2.H 4.O 2. 0.G 200.000 6000.000 B 60.05196 1 6.33360880E+00 1.34851485E-02-4.84305805E-06 7.81719241E-10-4.67917447E-14 2 -4.61313237E+04-6.91542601E+00 5.96757028E+00-9.38085425E-03 7.07648417E-05 3 -8.29932227E-08 3.13522917E-11-4.48709982E+04 7.50341113E-01-4.30327223E+04 4 79-14-1 C2H4O3 Glycolyc acid HO-CH2-COOH SIGMA=1 STATWT=1 A0=0.356783 B0=0.135128 C0=0.099891 NU=3561(2),2928,2919,1774,1452,1439,1332,1265,1231,1143,1090,1019, 854,642,621,495,468,281,270 Ir(COOH)=1.9292 ROSYM=1 HF298=-583.0+/-10 kJ HF0=-567.9 kJ REF=Dorofeeva JPCRD 30 (2001),475 Calculated from original tables {HF298=-134.9 kcal REF=Vasiliu et al JPC C 115,(2011),15686 } Max Lst Sq Error Cp @ 200 K 0.44% C2H4O3 Glycolic T 8/03C 2.H 4.O 3. 0.G 200.000 6000.000 B 76.05136 1 1.27662941E+01 1.02143437E-02-3.63547001E-06 5.83491588E-10-3.47179974E-14 2 -7.53528536E+04-3.96511752E+01 2.80443702E+00 2.10851644E-02 3.35863233E-05 3 -7.02669107E-08 3.26849274E-11-7.20649998E+04 1.51180675E+01-7.01183834E+04 4 14523-98-9 C2H4O4 METHANOIC(FORMIC) ACID (HCOOH)2 DIMER STATWT=1 SIGMA=2 IA=13.615 IB=37.724 IC=51.340 NU=3200,2956,1672,1395,1350,1204,675,232,215,1063,677,519, 1073,917,164,68,3110,2957,1754,1450,1365,1218,697,248 HF298=-820.94 kJ REF=CHAO & ZWOLINSKI JCPRD 7,(1978),363 Max Lst Sq Error Cp @ 1300 K 0.52% (HCOOH)2 g 6/01H 4.C 2.O 4. 0.G 200.000 6000.000 B 92.05076 1 1.16290877E+01 1.48350430E-02-5.39529730E-06 8.78327649E-10-5.28913935E-14 2 -1.03759141E+05-3.25539474E+01 5.12766712E+00 1.68445847E-02 2.91126892E-05 3 -5.07453504E-08 2.15546790E-11-1.01180748E+05 4.89873978E+00-9.87361420E+04 4 917-59-9 C2H4S Vinyl thiol Ethene-thiol CH2=CHSH SIGMA=1 STATWT=1 IA=1.6955 IB=14.5309 IC=16.1077 Nu=3253,3195,3169,2685,1685,1440,1317,1079,994,938,910, 706,598,364,170 HF298=19.234+/-2. kcal {HF298=19.24 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.48%. C2H4S CH2=CHSH T 4/14C 2.H 4.S 1. 0.G 200.000 6000.000 B 60.11916 1 6.98505218E+00 1.04577373E-02-3.70232241E-06 5.91750605E-10-3.51754597E-14 2 6.68367919E+03-1.06970967E+01 2.91045262E+00 1.43828432E-02 1.16180074E-05 3 -2.72888281E-08 1.26745671E-11 8.11714537E+03 1.19800597E+01 9.67886935E+03 4 157458-71-4 C2H4S2 Methane(dithioic)acid? S=CH-S-CH3 SIGMA=1 STATWT=1 IA=2.6708 IB=15.6384 IC=17.2795 Nu=3178,3175,3121,3080,1494,1484,1389,1324,1057,1001, 991,836,755,688,421,241,203,138 HF298=18.682+/-2 kcal REF=Burcat G3B3 {HF298=18.47 kcal REF=RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.45%. CH3SCH=S HF298= T 4/14C 2.H 4.S 2. 0.G 200.000 6000.000 B 92.18516 1 9.06656776E+00 1.13119147E-02-4.01874724E-06 6.43940281E-10-3.83481630E-14 2 5.62885980E+03-2.01531240E+01 3.89587362E+00 1.64083352E-02 1.49287565E-05 3 -3.39124904E-08 1.56448524E-11 7.43797666E+03 8.59260340E+00 9.40109375E+03 4 95241-02-4 C2H4S4 Ethylenetetrathiol 2(HS)C=C(SH)2 SIGMA=4 STATWT=1 IA=50.7592 IB=61.5320 IC=111.3179 [Ir(SH)=0.55764 ROSYM=1 V(3)=1100. cm-1]x4 Nu=2664.5(2),2659,1581.5,1033,1000,975,927,905.5,848,685,523,421.5,362,326,301, 277,240,228 HF298=38.091+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.27%. C2H4S4 (HS)2C=C( T 5/14C 2.H 4.S 4. 0.G 200.000 6000.000 B 156.31716 1 1.76798784E+01 7.46105440E-03-2.69247596E-06 4.35870239E-10-2.61404906E-14 2 1.31166685E+04-5.50858759E+01 6.56698976E-01 9.02111376E-02-1.60455728E-04 3 1.36722432E-07-4.42763533E-11 1.61309593E+04 2.42713239E+01 1.91680260E+04 4 291-22-5 C2H4S4 Cy 1,2,4,5-Tetrathiane (cy) SIGMA=4 STATWT=1 IA=40.4571 IB=52.5418 IC=74.7574 Nu=3146.2(2),3079(2),1468(2),1238,1249,1140,1131,859,856,702,695, 640,626.5,500,477,394.5,304.5,248.5,192,186,64.56 HF298=25.110+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.39%. C2H4S4 HexaCy-1245T 5/14C 2.H 4.S 4. 0.G 200.000 6000.000 B 156.31716 1 1.44577255E+01 1.20086638E-02-4.30719586E-06 6.94788051E-10-4.15755210E-14 2 7.01399808E+03-4.56988894E+01 1.68376272E+00 5.40614623E-02-5.64601939E-05 3 2.86043138E-08-5.07693893E-12 1.01755855E+04 1.85198854E+01 1.26357705E+04 4 2025-56-1 C2H5 ETHYL RAD. STATWT=2 SIGMA=1 IA=0.2917 IB=3.6874 IC=3.9786 IR=0.1812 ROSYM=6. V6=16.6 cm-1 NU=3128.7,3037,2987,2920,2842,1440(2),1425,1366,1175, 1138,958,780,528.1 HF298=119.7+/-0.7 kJ REF=Ruscic IUPAC Task Group {HF298=119.9+/-0.4 kJ REF=ATcT C 2011; HF298=28.36 Kcal. REF= Chen, Rauk & Tschuikow-Roux (1990)} Max Lst Sq Error Cp & 6000 K 0.58% C2H5 ethyl radic IU1/07C 2.H 5. 0. 0.G 200.000 6000.000 B 29.06110 1 4.32195633E+00 1.23930542E-02-4.39680960E-06 7.03519917E-10-4.18435239E-14 2 1.21759475E+04 1.71103809E-01 4.24185905E+00-3.56905235E-03 4.82667202E-05 3 -5.85401009E-08 2.25804514E-11 1.29690344E+04 4.44703782E+00 1.43965189E+04 4 14936-94-8 C2H5+ Ethyl cation SIGMA=1 STATWT=1 IA=0.7921 IB=3.1545 IC=3.5368 Ir=0.1812 ROSYM=3 V(3)=1253. cm-1 Nu=3270,3254,3157,3156,2166,1593,1493,1373, 1305,1261.6,1152,1142,1085,847 REF=Burcat G3B3 HF298=909.095+/-0.38 kJ REF=ATcT C 2011 {HF298=906.65+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.59% C2H5+ Ethyl cat T 7/11C 2.H 5.E -1. 0.G 298.150 6000.000 B 29.06055 1 4.51216952E+00 1.21494198E-02-4.29520899E-06 6.85862484E-10-4.07424866E-14 2 1.07008271E+05-1.65830449E+00 2.18581188E+00 8.68221475E-03 1.98613711E-05 3 -2.90897285E-08 1.13718311E-11 1.08177421E+05 1.28725734E+01 1.09338374E+05 4 25013-41-6 C2H5- Ethyl anion SIGMA=1 STATWT=1 IA=0.8785 IB=3.8646 IC=4.0153 Ir=0.1812 ROSYM=3 V(3)=1253 cm-1 Nu=2899,2871,2780,2764,2457,1531,1503,1478,1425,1273, 1128,943,885,804 REF=Burcat G3B3 HF298=138.43+/-2.4 kJ REF=ATcT C 2011 {HF298=145.24+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.69%. C2H5- Ethyl anio T 7/11C 2.H 5.E 1. 0.G 298.150 6000.000 B 29.06165 1 4.66552747E+00 1.24688799E-02-4.51362795E-06 7.32101899E-10-4.39606976E-14 2 1.42369193E+04-2.35820915E+00 1.80036726E+00 1.32986725E-02 7.56686833E-06 3 -1.55255634E-08 6.16857594E-12 1.54822601E+04 1.44296633E+01 1.66492072E+04 4 74-96-4 C2H5Br ETHYL-BROMIDE SIGMA+1 STATWT=1 IA=2.8052 IB=22.5748 IC=24.3415 Ir=0.5218 ROSYM=3 V(3)=1361.6 cm-1 REF=Burcat G3B3 Nu=3018,2982(2),2937, 2880,1451(3),1386,1252,1248,1061,964(2),770,583,290 REF=Shimanouchi HF298=-63.54+/-0.27 kJ REF=ATcT D 2011 {HF298=-61.60+/-1.01 kJ REF=ATCT A; HF298=64.015 kJ REF=Stull Westrum & Sinke (1969); HF298=64.48 kJ REF=Burcat G3B3; HF298=-61.9 kJ HF0=-39.95 kJ REF=CRC 2001} Max Lst Sq Error Cp @ 200 K & 6000 K 0.54%. C2H5Br Ethyl Br T 5/14C 2.H 5.BR 1. 0.G 200.000 6000.000 B 108.96510 1 6.95070251E+00 1.28745879E-02-4.60677674E-06 7.41546349E-10-4.42963110E-14 2 -1.08737940E+04-1.00581106E+01 3.62922182E+00 6.37339669E-03 3.97781783E-05 3 -5.78260426E-08 2.39610095E-11-9.25586666E+03 1.07157820E+01-7.64206189E+03 4 540-51-2 BrC2H5O Bromoethanol BrCH2CH2OH SIGMA=1 STATWT=1 IA=2.9591 IB=51.1539 IC=53.04975 Ir(BrCH2)=0.5218 ROSYM=1 V(3)=1381.6 cm-1 Ir(OH)=0.1363 ROSYM=1 V(3)=1049. cm-1 Nu=3757,3200,3130,3050,3014,1556,1517,1468.5,1313,1288,1227, 1212.5,1073.1023,1016,792,672,331,219 HF298=-220.75+/-0.53 kJ REF=ATcT C 2011 {HF298=-212.75+/-8. kJ REF=Burcat G3B3; HF298=-214.9 kJ REF=NIST 94; HF298=-217.6 kJ REF=Liebmann JPCRD 17 Supl 1 1988} Max Lst Sq Error Cp @ 6000 K 0.44% BrC2H4OH ATcT C T 7/11C 2.H 5.O 1.BR 1.G 200.000 6000.000 B 124.96450 1 9.09810264E+00 1.27482258E-02-4.46427461E-06 7.08490316E-10-4.19127568E-14 2 -3.04612030E+04-1.78056974E+01 3.37269618E+00 1.68569661E-02 2.26813656E-05 3 -4.54484327E-08 2.05860362E-11-2.84250725E+04 1.42911026E+01-2.65499711E+04 4 75-00-3 C2H5CL CHLOROETHANE SIGMA=1 STATWT=1 IA=2.6708 IB=15.6384 IC=17.2795 Ir=0.5123 ROSYM=3 V3=1341 cm-1 REF=Burcat G3B3 Nu=3014,2986,2967,2946,2881, 1463,1448(2),1385,1289,1251,1081,974(2),786,677,336 REF=Shimanouchi HF298=-111.235+/-0.2 kJ HF0=-96.65 kJ REF=ATcT C {HF298=-112.1+/-0.7 kJ REF=Manion JPCRD 31,(2002),123; HF298=-109.62 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 200 K & 6000 K 0.58% C2H5CL T06/11C 2.H 5.CL 1. 0.G 200.000 6000.000 B 64.51380 1 6.77417343E+00 1.30492053E-02-4.67370081E-06 7.52809912E-10-4.49899075E-14 2 -1.65816334E+04-1.05157529E+01 3.58369774E+00 5.02103864E-03 4.39001544E-05 3 -6.22537878E-08 2.56063949E-11-1.49469870E+04 9.85386437E+00-1.33784192E+04 4 107-07-3 ClC2H4OH ChloroEthanol SIGMA=1 STATWT=1 IA=2.8622 IB=34.7231 IC=36.5245 Ir(CH2CL)=0.5123 ROSYM=1 V(3)=1341 cm-1 Ir(OH)=0.1363 ROSYM=1 V(3)=1049. Nu=3761,3181,3118,3049,3013,1557.6,1521,1475,1322.5,1315,1246,1218,1080,1077, 1024,811,762,386,249 HF298=-266.76+/-0.6 kJ REF=ATcT C 2011 {HF298=-257.14 +/-8. kJ REF=Burcat G3B3; HF298=-257.6 kJ REF=NIST 94; HF298=-259.4 kJ REF=Liebmann JPCRD 17 Supl. 1 1988} Max Lst Sq Error Cp @ 200 & 6000 K 0.45%. ClC2H4OH ATcT C T 7/11C 2.H 5.O 1.CL 1.G 200.000 6000.000 B 80.51320 1 8.83347592E+00 1.30143842E-02-4.56709437E-06 7.25868907E-10-4.29855768E-14 2 -3.59426847E+04-1.77645837E+01 3.29692646E+00 1.55882422E-02 2.61100777E-05 3 -4.87088753E-08 2.16772781E-11-3.39041549E+04 1.36162832E+01-3.20836706E+04 4 81475-21-0 C2H5O2Cl Alfa-CHLORO-PEROXYETHANE CH3CHClO-OH SIGMA=3 IA=39.142 IB=24.814 IC=16.91 IR(C-C)=0.511373 IR(C-O)=4.14245 IR(O-O)=0.144446 V(3)(C-C)=1490. cm-1 V(3)(C-O)=1479.46 cm-1 V(3)(O-O)=2427.3 cm-1 NU=3652,3019,2989,2977,2909, 1469,1464,1428,1416,1359,1300,1167,1122,1068,1009,890,632,518,430,316,305 HF298=-50.9 KCAL REF=Lay et al JPC 100,(1996),8240 Max Lst Sq Error Cp @ 6000 K 0.6% C2H5O2CL T01/97C 2.H 5.O 2.CL 1.G 200.000 6000.000 B 96.51320 1 1.15961106E+01 1.46988166E-02-5.56315884E-06 9.24997440E-10-5.64231971E-14 2 -3.06724523E+04-3.20337220E+01 3.19878206E+00 2.50806853E-02 1.51506919E-05 3 -4.08074392E-08 1.89776224E-11-2.77443750E+04 1.43864750E+01-2.56137283E+04 4 353-36-6 C2H5F ETHYL-FLUORIDE SIGMA=1 IA=2.3264 IB=8.9839 IC=10.2529 Ir=0.5138 ROSYM=3 V(3)=1196.2 cm-1 REF=Burcat G3B3 calc NU=415,810,880,1048(2),1108, 1277,1365,1395,1449(2),1479,2915,2941,3003(3) REF=Shimanouchi HF298=-272.54+/- 0.94 kJ REF=ATcT C 2011 {HF298=-261.5 kJ HF0=-246.7 kJ REF=Zachariah, Westmoreland, Burgess, Tsang & Melius JPC 100,(1996),8737-8747} Max Lst Sq Error Cp @ 6000 K 0.58%. C2H5F T 6/11C 2.H 5.F 1. 0.G 200.000 6000.000 B 48.05950 1 6.18081698E+00 1.35890229E-02-4.87040213E-06 7.84862029E-10-4.69209214E-14 2 -3.58341343E+04-7.96594699E+00 4.00577312E+00-3.11043983E-04 5.57188865E-05 3 -7.28404563E-08 2.90642195E-11-3.43213851E+04 7.92813391E+00-3.27788408E+04 4 371-62-0 FC2H4OH 2-FluoroMethanol SIGMA=1 STATWT=1 IA=2.69555 IB=21.3667 IC=23. Ir(CH3)=0.5138 ROSYM=1 V(3)=1196.2 cm-1 Ir(OH)=0.1362 ROSYM=1 V(3)=1049. Nu=3768,3115,3063,3037,3004,1564,1551,1498,1410,1314,1260,1241,1184,1095,1091, 1030,834,471,286 HF298=-424.32+/-1.05 kJ REF=ATcT C 2011 {HF298=-415.998+/-8. kJ REF=Burcat G3B3; HF298=-418.4 kJ REF=Liebmann JPCRD 17, Supl. 1 1988; HF298=-407.8 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.49%. FC2H4OH ATcT C T 7/11C 2.H 5.O 1.F 1.G 200.000 6000.000 B 64.05890 1 8.09431582E+00 1.37687296E-02-4.86041044E-06 7.75609878E-10-4.60619283E-14 2 -5.47148138E+04-1.49326638E+01 3.70077938E+00 1.04757814E-02 3.59870877E-05 3 -5.59705286E-08 2.35390631E-11-5.28211263E+04 1.13051082E+01-5.10336749E+04 4 75-03-6 C2H5I ETHYL-IODIDE SIGMA=1 STATWT=1 IA=3.01101 IB=24.4525 IC=26.4039 Ir=0.5225 ROSYM=3 REF=Burcat PM3 calc V(3)=1126.2 cm-1 REF=Kasuya J. Phys. Soc Jap. 15,(1960),296. Nu=3024,2924,2979,2929,2884,1454,1444,1393,1378,1218, 1077,992,962(2),741,525,510,262 REF=IR Webbook; V17 from Sheppard JCP 17,(1949), 79-83. HF298=-7.047+/-0.56 kJ REF=ATcT A HF0=+8.25 kJ {HF298=-8.37 kJ REF=Stull Westrum Sinke 1969} Max Lst Sq Error Cp @ 6000 K 0.51%. C2H5I ATcT/AC 2.H 5.I 1. 0.G 200.000 6000.000 B 155.96557 1 7.97461860E+00 1.28549646E-02-4.59993101E-06 7.40450718E-10-4.42307467E-14 2 -4.37826965E+03-1.45972741E+01 2.63041302E+00 1.89595239E-02 1.17450857E-05 3 -3.10554440E-08 1.46462936E-11-2.52381380E+03 1.49681231E+01-8.47554456E+02 4 624-76-0 C2H5IO 2-IodoEthanol ICH2CH2OH SIGMA=1 STATWT-1 IA=7.3114 IB=48.0926 IC=52.9445 Nu=3740,3178,3108,3059,3010,1509,1469,1425,1405,1281,1196.5,1177, 1091,1005,916,816,506,433,372,244,126.5 REF=Burcat B3LYP/6-311G* HF298=-150.2 +/-2.36 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.49%. C2H5IO 2-Iodoeth T 9/11C 2.H 5.I 1.O 1.G 200.000 6000.000 C 171.96497 1 8.66482987E+00 1.41417601E-02-4.99265774E-06 7.96793535E-10-4.73238005E-14 2 -2.19508561E+04-1.67170365E+01 4.08070878E+00 1.14618353E-02 3.47887057E-05 3 -5.48634796E-08 2.30956318E-11-2.00007499E+04 1.05058787E+01-1.80648048E+04 4 593-67-9 C2H5N EthenylAmine (VinylAmine) CH2=CHNH2 SIGMA=1 STATWT=1 IA=1.4821 IB=8.4336 IC=9.8204 Ir(NH2)=0.2934 ROSYM=2 V(3)=1301. cm-1 Nu=3629,3530, 3258,3176,3166,1742,1682,1474,1350,1304,1090,1008,969,809,738,635,470,[356 int. rotation] Max Lst Sq Error Cp @ 200 K 0.51%. C2H3NH2 VinylAmin T 2/16C 2.H 5.N 1. 0.G 200.000 6000.000 B 43.06784 1 6.67334716E+00 1.23709019E-02-4.25613709E-06 6.67035118E-10-3.91035959E-14 2 3.82681764E+03-1.09013899E+01 1.91662403E+00 1.74371981E-02 1.36388889E-05 3 -3.33091093E-08 1.57324418E-11 5.42511104E+03 1.53255753E+01 6.83368232E+03 4 151-56-4 C2H5N Aziridine (Ethylenimine) cy(-CH2-CH2-NH-) SIGMA=1 STATWT=1 IA=3.6677 IB=3.9698 IC=6.2577 Nu=3338,3079(2),3015(2),1482,1463,1268,1237,1211,1131, 1095,1090,998,904,856,817,773 HF298=31.0275+/-2. kcal REF=Burcat G3B3; vib= Shimanouchi HF298(liq)=91.90+/-0.59 kJ REF=Nelson Jessup J.Res. NBS 48,(1952), 206 Max Lst Sq Error Cp @ 200 K ***1.4%*** @ 6000 K 0.57%. C2H5N Aziridine T12/14C 2.H 5.N 1. 0.G 200.000 6000.000 B 43.06784 1 5.87827047E+00 1.41670268E-02-5.04892684E-06 8.10736599E-10-4.83535217E-14 2 1.24586906E+04-9.25342869E+00 3.44266014E+00-9.03190609E-03 9.17957419E-05 3 -1.17866449E-07 4.74187067E-11 1.43880955E+04 1.00400668E+01 1.56135551E+04 4 79-24-3 C2H5NO2 Nitro-Ethane STATWT = 1 IA = 7.8351 IB = 20.3280 IC = 27.1176 Ir(NO2) = 5.97 ROSYM = 2 V(2) = 0.08 kcal/mole Ir(CH3) = 0.51666 ROSYM = 3 V(3) = 3.5 kcal/mole NU=3003,(2961),2956,(2929),2754,1582,1561,(1465),1460, (1447),1400,1386,1252,1141,1117,996,881,774,(639,591,501,286). HF298=-25.806+/- 2. kcal REF=Burcat G3B3 {HF298=-24.5+/-0.3 kcal REF=Mirishnichenko et al Russ Chem Bul 59,(2010),890; HF298=-24.8 kcal REF=Melius Database 1988 D74B} HF298(liq)=-34.4+/-0.1 REF=Mirisnichenko et al ibid Max Lst Sq Error Cp @ 1300 K 0.61% C2H5NO2 NitroEth T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 B 75.06664 1 9.29092218E+00 1.61241540E-02-5.95122756E-06 9.76015021E-10-5.90147816E-14 2 -1.73718622E+04-2.11218316E+01 4.43720206E+00 8.25501813E-03 5.01013815E-05 3 -7.12335325E-08 2.88207797E-11-1.49913491E+04 9.09921108E+00-1.29860093E+04 4 56-70-6 C2H5NO2 Glycine NH2-CH2-C(O)OH SIGMA=1 STATWT=1 IA=8.1465 IB=21.2300 IC=28.4581 Ir(NH2)=0.3042 ROSYM=2 V(3)=1224. cm-1 est Ir(-C(O)OH)=3.1684 ROSYM=1 V(3)=1224. Cm-1 Nu=3685,3579,3489,3083,2942,1853,1677,1526,1471,1355, 1281,1233,1167,1119.5,1038,871,847,689,630,524,461,284 HF298=-93.62+/-2 kcal REF=Burcat G3B3 calc {HF298=-390.5+/-4.6 kJ REF=Thermochim Acta 20,(1977),371; HF298=-94.2 kcal REF=Karton Martin et al Theor Chem Acc 133,(2014),1483} Max Lst Sq Error Cp @ 6000 K 0.43% Glycine NH2-CH2 T06/10C 2.H 5.N 1.O 2.G 200.000 6000.000 B 75.06664 1 1.04280565E+01 1.41734637E-02-4.97241630E-06 7.86325514E-10-4.63337386E-14 2 -5.15744846E+04-2.19428452E+01 2.15850684E+00 2.95219643E-02 2.14978903E-06 3 -2.87489338E-08 1.52877693E-11-4.90362594E+04 2.22831375E+01-4.71111443E+04 4 598-55-0 C2H5NO2 Methyl Carbamate CH3-O-C(O)-NH2 SIGMA=1 STATWT=1 IA=7.9098 IB=19.1979 IC=26.5461 Ir(CH3)=0.5166 ROSYM=3 V(3)=1224. cm-1 Ir(NH2)=0.312 ROSYM=2 V(3)=1106. cm-1 REF=Burcat G3B3 HF298=412+/-3 kJ REF=Marochkin and Dorofeeva Ind Eng Chem Res 51,(2012),5372 G4 {HF298=-425.3 kJ Bernard Boukari Thermochim Acta 16,(1976),267; HF298=-439.8 kJ REF=Zeng et al Ind Eng Chem Res 49,(2010),5543} HF298(cr)=-485.6 kJ REF=Marochkin & Dorofeeva Ind Eng Chem Res 51,(2012),5372 G4 Max Lst Sq Error Cp @ 6000 K 0.44%. CH3-O-C(O)-NH2 H T07/12C 2.H 5.N 1.O 2.G 200.000 6000.000 B 75.06664 1 1.01702746E+01 1.43671285E-02-5.02605594E-06 7.97251028E-10-4.71522360E-14 2 -5.38853940E+04-2.66661973E+01 1.98310225E+00 3.43813760E-02-1.64579732E-05 3 -5.14920923E-09 5.50415007E-12-5.15183518E+04 1.61848243E+01-4.95519279E+04 4 625-58-1 C2H5ONO2 Ethyl Nitrate STATWT = 1 IA = 9.9190168 IB = 32.356995 IC = 36.4527 Ir(NO2) = 5.96 ROSYM =2 V(2) = 9.1 kcal/mole Ir(CH3) = 0.5166 ROSYM = 3 V(3) = 3.5 kcal NU= 3003,2959,2946,2933,2877,1703,1481,1468,1455,1427, 1403,1355,1296,1172,1086,1066,968,878,815,790,692,589,396,342,207. REF = Melius Database 1988 P73BN HF298 = -37.04 kcal REF = Gray, Pratt & Larkin J. Chem. Soc (1956),210 Max Lst Sq Error Cp @ 1300 K 0.65% C2H5NO3 EtNitrate T06/10C 2.H 5.N 1.O 3.G 200.000 6000.000 B 91.06604 1 1.21643589E+01 1.69576945E-02-6.41389027E-06 1.06794641E-09-6.52240812E-14 2 -2.42021013E+04-3.77101876E+01 3.65328660E+00 1.99454003E-02 3.75082751E-05 3 -6.52184413E-08 2.78223648E-11-2.08315245E+04 1.12569939E+01-1.86401517E+04 4 871-31-8 C2H5N3 Ethyl Azide SIGMA=1 STATWT=1 IA=6.1562 IB=25.6515 IC=29.3530 Ir(CH3)=0.52082 ROSYM=3 V(3)=5533 cm-1 Ir(N3)=4.17776 ROSYM=2 V(3)=3186 cm-1 Nu=3143,3132,3117,3055,3043,2257,1537,1522,1520,1438,1400,1345,1301,1172,1105, 1005,856,808,663,576,400,282 HF298=63.784 kJ HF0=68.689 kJ REF=Burcat G3B3 calc {HF298=64.5 kcal REF=G2 calc Rogers & McLafferty JCP 103(18),(1995),8302} Max Lst Sq Error Cp @ 6000 K 0.69% C2H5N3 EthylAzyd A12/04C 2.H 5.N 3. 0.G 200.000 6000.000 B 71.08132 1 8.45447539E+00 1.82737204E-02-6.90153724E-06 1.13973210E-09-6.90183206E-14 2 2.79139524E+04-1.89068556E+01 3.12866430E+00 1.66008875E-02 3.04096708E-05 3 -4.97574008E-08 2.05155505E-11 3.02464801E+04 1.27193417E+01 3.20971718E+04 4 41719-24-8 C2H5N3O5 NENA Nitrato Ethyl NitrAmide HN(NO2)CH2CH2ONO2 SIGMA=1 STATWT=1 IA=18.5 IB=171.1916 IC=177.1192 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2 Nu=3600,3169,3137,3099,3084,1765,1706,1544,1503,1458,1437.5,1393,1632,1345,1325, 1258,1174,1128,1090,1033,965,876,831,777,761,734,709,649,582,531,379.5,325,282, 180,158.6,113,77.6 REF=Burcat B3LYP/6-31G(d) HF298=-75.07+/-3. kJ REF=Turker & Atalar J.Hazardous Materials 162,(2009),193 cis {HF298=-13.2 kcal REF=Therm 94 very rough approx.} HF298=-64.09+/-3 kJ trans REF=Turker & Atalar IBID Max Lst Sq Error Cp @ 6000 K 0.55%. C2H5N3O5 NENA T 4/14C 2.H 5.N 3.O 5.G 200.000 6000.000 B 151.07832 1 1.79523968E+01 2.19528560E-02-8.17143067E-06 1.34694555E-09-8.17155502E-14 2 -1.69496915E+04-6.01602075E+01 6.89114299E+00 2.09075976E-02 6.69839610E-05 3 -1.06507631E-07 4.47239816E-11-1.24151009E+04 4.46589106E+00-9.02879424E+03 4 2154-50-9 C2H5O ETHYL-OXIDE RAD (CH3CH2O) SIGMA=1 STATWT=2 IA=2.1281 IB=8.8117 IC=9.9060 Ir=0.4303 ROSYM=3 V(3)=737.5 cm-1 NU=3015,3004,2937,2824, 2790,1468,1458,1378,1360,1321,1206,1064,1046,872,856,475,406 T0=355 IA=2.3996 IB=8.1338 IC=9.4591 IR=0.4375 V(3)=1029.5 cm-1 ROSYM=3 NU=3040,3028,2951, 2866,2850,1514,1471,1445,1356,1268,1216,1107,934,912,874,577,369,(249 torrsion) HF298=-11.47+/-0.5 kJ REF=ATcT C 2011 {HF298=-13.6+/-4.0 kJ HF0=-0.2+/-4.0 kJ REF=DeTuri & Ervin JPC 103 (1999),6911 for HF298 and G3MP2B3 calculations for the vibrations and moments of inertia. Ruscic et al JPCRD 34,(2005),573} MAX LST SQ ERROR @ 6000 K 0.56 %. C2H5O CH3CH2O* T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1 6.55053877E+00 1.32525511E-02-4.74726060E-06 7.64699226E-10-4.57008357E-14 2 -4.47191998E+03-9.61231141E+00 3.26905655E+00 9.33562904E-03 2.96317166E-05 3 -4.53411341E-08 1.88795595E-11-2.95022955E+03 1.04200942E+01-1.37951605E+03 4 16331-64-9 C2H5O- Ethoxy anion SIGMA=1 STATWT=1 IA=2.1897 IB=8.6895 IC=9.8236 Ir(CH3)=0.4303 ROSYM=3 V(3)=735.5 cm-1 Nu=3046,3019,2928,2423,2286,1561,1511, 1492,1439,1359.5,1281,1280,1204.6,1051,786.5,771,415 REF=Burcat G3B3 HF298=-184.37+/-0.93 kJ REF=ATcT C 2011 {HF298=-180.48+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.74%. C2H5O- Ethoxy a T 8/11C 2.H 5.O 1.E 1.G 298.150 6000.000 B 45.06105 1 5.60271948E+00 1.44833784E-02-5.28185233E-06 8.61137450E-10-5.19004263E-14 2 -2.51161257E+04-5.48046164E+00 3.88372350E+00 3.62648836E-03 3.51129473E-05 3 -4.19767979E-08 1.49671213E-11-2.37279385E+04 7.57798845E+00-2.21744877E+04 4 4422-54-2 C2H5O (CH2CH2OH) RADICAL SIGMA=1 STATWT=2 IA=2.1001 IB=8.6720 IC=10.0014 REF=Chem3D Ir(CH2)=0.79 Ir(OH)=.1363 ROSYM(OH)=1 V(3)=70.3 cm-1 ROSYN(CH2)=2 V(3)=1049 cm-1 REF= Burcat, Miller & Gardiner TAE Report 504 1983 NU=3705, 3093,2985,2855,2811,1501,1458,1409,1254,1223,1102,1042,951,853,433,376 REF=Yamada, Bozzelli, Lay JPC A 103 (1999),7646 Vib=scaled x 0.9; HF298=-25.82 +/-0.6 kJ REF=ATcT C 2011 {HF298=5.70+/-0.85 kcal REF=Bozzelli JCP 105,(2001), 9543 MAX LST SQ ERROR Cp @ 6000 K 0.48 % C2H5O CH2CH2OH T05/11C 2.H 5.O 1. 0.G 200.000 6000.000 C 45.06050 1 7.01348674E+00 1.20204391E-02-4.21992012E-06 6.70675981E-10-3.97135273E-14 2 -6.16161779E+03-8.62052409E+00 4.20954137E+00 9.12964578E-03 2.47462263E-05 3 -3.92945764E-08 1.66541312E-11-4.91511371E+03 8.30445413E+00-3.10541451E+03 4 2348-46-1 C2H5O (CH3CHOH) RADICAL SIGMA =1 STATWT=2 IA=1.8971 IB=8.9667 IC=10.2405 IR(CH3)=.47087 IR(OH)=.14477 ROSYM(CH3)=3 V(3)=1158. cm-1 ROSYM(OH)=1 V(3)=70.3 cm-1 NU=3734,3203,3164,3027,2956,1519,1500,1459,1425, 1327,1213,1072,1037,923,612,407. REF=Janoschek & Rossi Int.J. Chem. Kinet 36 (2004),661 HF298=-55.29+/-0.6 kJ REF=ATcT C 2011 {HF298=-54.03+/-4.0 kJ REF=Janoschek & Rossi Int.J. Chem. Kinet 36 (2004),661; HF298=-13.34+/-.85 kcal REF=Bozzelli et al JCP 105,(2001),9543; HF298=-5.0 KCAL REF= Benson.} Max Lst Sq Error Cp @ 6000 K 0.48% C2H5O CH3CH*OH T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1 6.35842302E+00 1.24356276E-02-4.33096839E-06 6.84530381E-10-4.03713238E-14 2 -9.53018581E+03-6.05106112E+00 4.22283250E+00 5.12174798E-03 3.48386522E-05 3 -4.91943637E-08 2.01183723E-11-8.35622088E+03 8.01675700E+00-6.64945980E+03 4 18682-96-7 C2H5O+ CH3C*HOH+ Radical cation SIGMA=1 STATWT=1 IA=1.5989 IB=8.6167 IC=9.7974 Ir=(CH3)=0.4303 ROSYM=3 V(3)=735.5 Nu=3591,3192,3158,3050.5,3013.5,1667,1454, 1449,1441.5,1364,1311,1144,1112,961,934,661,490 REF=Burcat G3B3 HF298=601.016 +/-0.4 kJ REF=ATcT C 2011 {HF298=594.8+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.56% C2H5O+ CH3C*HOH T08/11C 2.H 5.O 1.E -1.G 298.150 6000.000 B 45.05995 1 5.50385517E+00 1.37897604E-02-4.85148796E-06 7.72187876E-10-4.57680453E-14 2 6.95543458E+04-4.64258701E+00 2.68209398E+00 1.20727100E-02 1.65744477E-05 3 -2.68361777E-08 1.06754734E-11 7.08504967E+04 1.23760095E+01 7.22851978E+04 4 88032-18-2 C2H5O- CH3C*HOH- Radical anion SIGMA=1 STATWT=1 IA=2.2970 IB=9.0903 IC=10.3524 Ir(CH3)=0.4303 ROSYM=3 V(3)=735.5 cm-1 Ir(OH)=0.1363 ROSYM=1 V(3)=800. cm-1 est. Nu=3769,2954,2891,2735.5,2654,1540,1480,1399,1350.5,1214, 1101,1032,911,893,723,383 REF=Burcat G3B3 HF298=-39.32+/-2.4 kJ REF=ATcT C 2011 {HF298=-8.15+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.52% C2H5O- CH3C*HOH T08/11C 2.H 5.O 1.E 1.G 298.150 6000.000 B 45.06105 1 6.84195991E+00 1.23350454E-02-4.37118087E-06 6.99224927E-10-4.15909399E-14 2 -7.74897294E+03-9.52238007E+00 2.73686117E+00 2.06277200E-02-7.16876459E-06 3 -3.02068315E-09 2.28832499E-12-6.39368976E+03 1.25982451E+01-4.72908205E+03 4 16520-04-0 C2H5O CH2-O-CH3 RAD SIGMA=1 STATWT=2. IA=1.7787 IB=7.8857 IC=9.0727 IR(CH2)=0.30289 V(3)=700 cm-1 ROSYM=2 IR(CH3)=0.47197 V(3)=951 cm-1 ROSYM=3 NU=3262,3155,3112,3079,3020,1530,1521,1515,1479,1301,1264,1183,1151, 976,678,431 HF298=0.98 kJ HF0=14.08 kJ REF=Janoshcek Rossi IJCK 36,(2004), 661 {HF298=-2 kcal REF=Benson; HF298=-2.8+/-1.2 kcal REF=MacMillen Golden 1982 HF298=-1.2 kcal REF=NIST 94} MAX LST SQ ERROR Cp @ 6000 K 0.52 %. C2H5O CH3-O-CH2 A10/04C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1 5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 -2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 -2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4 23653-97-6 C2H5O+ Oxonium MethylMethylene CH3O=CH2+ SIGMA=1 STATWT=1 IA=1.5384 IB=8.2382 IC=9.2349 Nu=3256,3227,3224,3113,3100,1714,1514,1497,1471,1447,1284,1207,1180, 1165,790,582,435,167 HF298=676.909+/-8 kJ REF=Burcat G3B3 (thermal electron) {HF298=663. kJ REF=Lias et al JPCRD 17,(1988),Suppl. 1 (thermal electron} Max Lst Sq Error Cp @ 1300 K 0.60% C2H5O+ CH3-O=CH2+ T11/14C 2.H 5.O 1.E -1.G 298.150 6000.000 B 45.05995 1 5.23682452E+00 1.45674929E-02-5.15192045E-06 8.22867349E-10-4.88896791E-14 2 7.87093166E+04-3.31148010E+00 3.32715925E+00 7.43454980E-03 2.71006098E-05 3 -3.59610292E-08 1.35250850E-11 7.99157892E+04 9.75450337E+00 8.14129756E+04 4 38607-31-7 C2H5O+ Oxyrane (Ethyleneoxide) Protonated (Oxonium) [CH2CH2]OH+ SIGMA=2 STATWT=1 IA=3.9183 IB=4.1357 IC=6.6672 Nu=3599,3303,3293,3188,3185,1539, 1507,1307,1236,1233,1220,1158,1104,1014,887,818,775,610 REF=Burcat G3B3 HF298=715.07+/-0.62 kJ REF=Ruscic ATcT D 2013 {HF298=716.8+/-8. kJ REF=Burcat G3B3; HF298=697. kJ REF=Lias et al JPCRD 17,(1988),Supplement 1 (all thermal electron)} Max Lst Sq Error Cp @ 1300 K 0.55%. C2H5O+ (CH2CH2)OH+T12/14C 2.H 5.O 1.E -1.G 298.150 6000.000 B 45.05995 1 5.70791482E+00 1.39321006E-02-4.87755699E-06 7.73937429E-10-4.57782079E-14 2 8.30274882E+04-8.39211861E+00-5.22964914E-01 2.30971327E-02 5.20358577E-06 3 -2.33955821E-08 1.11084462E-11 8.51270059E+04 2.57116207E+01 8.60026628E+04 4 28287-76-5 C2H5O2 Ethane-di-ol Radical HOCH2CH2O* SIGMA=1 STATWT=2 IA=4.6786 IB=16.0865 IC=18.2884 Ir(OH)=0.143166 ROSYM=1 V(3)=258.8 Ir(HOCH2)=2.46911 ROSYM=1 V(3)=220. cm-1 Nu=3760,3033,2982,2960,2927,1538,1475,1412,1379,1295, 1269,1162,1106,1088,983,883,562,358,327 HF298=-38.154+/-2 kcal REF=Burcat G3B3 {HF298=-39.9 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.52%. C2H5O2 HOCH2CH2O T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1 7.58428721E+00 1.43740979E-02-5.10671374E-06 8.15279734E-10-4.84032333E-14 2 -2.27651071E+04-9.23005718E+00 6.13357017E+00-6.35577514E-03 7.27612203E-05 3 -8.99937127E-08 3.50732453E-11-2.12275131E+04 4.07629916E+00-1.91997287E+04 4 3250-66-6 C2H5O2 Ethane-di-ol radical HOCH2C*HOH SIGMA=1 STATWT=2 IA=4.4630 IB=16.6775 IC=18.7581 Ir(OH)=0.14458 ROSYM=1 V(3)=258.8 cm-1 Ir(OH)=0.1392 ROSYM=1 V(3)=70.3 cm-1 Ir(HoC*H-)=2.53627 ROSYM=1 V(3)=1400. cm-1 Nu=3768,3738,3149, 3119,3014,1513,1472,1420,1364,1318,1223,1178,1046,985,904,678,491.8,413 HF298=-49.58 kcal REF=Burcat G3B3 {HF298=-49.38 kcal REF=Curran THERM, Priv. Commun.} Max Lst Sq Error Cp @ 200 K 0.50% C2H5O2 HOCH2C*HO T11/09C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1 8.59824247E+00 1.25009736E-02-4.31593745E-06 6.75073388E-10-3.94924873E-14 2 -2.86549311E+04-1.34388128E+01 5.17814747E+00 3.74290406E-03 5.05538715E-05 3 -7.19063043E-08 2.98502407E-11-2.69783399E+04 8.23089080E+00-2.49494823E+04 4 3170-61-4 C2H5OO PEROXYETHYL RADICAL STATWT=2 IA=2.4505 IB=18.5705 IC=19.984 Ir(CH3)=0.49487 ROSYM=3 V(3)=1144. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=1479. cm-1 NU=2955,2936,2934,2901,2874,1493,1467,1454,1410,1371,1259,1152,1145,1129, 1006,860,786,491,300,231,91.9 REF=Melius MP4 A40 1988 HF298=-6.86 kcal REF=Atkinson et. al, JPCRD 28 (1999),191 {HF298= -2.32 kcal REF=Melius 1988; HF298=-4. kcal REF=NIST 1994 estimate} Max Lst sq Error Cp @ 200 & 6000 K 0.52% C2H5O2 C2H5OO T10/10C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1 8.88872432E+00 1.35833179E-02-4.91116949E-06 7.92343362E-10-4.73525704E-14 2 -7.44107388E+03-1.90789836E+01 4.50099327E+00 6.87965342E-03 4.74143971E-05 3 -6.92287127E-08 2.87395324E-11-5.39547911E+03 7.91490068E+00-3.45206633E+03 4 126898-98-4 C2H4OOH HydroperoxylEthyl Radical SIGMA=1 STATWT=2 IA=2.5032 IB=19.3176 IC=20.7280 Nu=3699,3295,3187,3029,2972,1529,1477,1398,1380,1239,1160,1070,1004, 932,823,510,461,299,206,130,121 HF298=11.841+/-2. kcal REF=Burcat G3B3 {HF298=12.2+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033} Max Lst Sq Error Cp @ 6000 K 0.44%. C2H4OOH hydroper T 4/15C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1 9.41379980E+00 1.33542122E-02-4.68067639E-06 7.43230845E-10-4.39824231E-14 2 1.98459602E+03-2.24516643E+01 5.07456388E+00 1.32389561E-02 2.53758646E-05 3 -4.38089546E-08 1.89061540E-11 3.71063204E+03 2.72289544E+00 5.95858854E+03 4 14836-22-7 C2H5S Ethyl Thio Radical CH3-CH2S* SIGMA=1 STATWT=2 IA=2.5376 IB=15.7884 IC=17.2917 Ir=0.2602 ROSYM=3 V(3)=600. cm-1 Nu=3140,3120,3052,3045,3031, 1526,1517,1465,1440,1309,1270,1083,986,916,662,484,330.8 HF298=23.324 kcal REF=Burcat G3B3 calc {HF298=22.2 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.55%. C2H5S ethyl thio T11/08C 2.H 5.S 1. 0.G 200.000 6000.000 B 61.12710 1 6.06146203E+00 1.35096776E-02-4.79809612E-06 7.68421362E-10-4.57369490E-14 2 8.87147183E+03-5.21760983E+00 4.12080784E+00 6.77995700E-03 2.82399071E-05 3 -3.90230535E-08 1.53781094E-11 1.00274180E+04 7.80653672E+00 1.17370255E+04 4 74-84-0 C2H6 ETHANE STATWT=1. SIGMA=6. IA=1.0481 IB=IC=4.22486 Ir=.26203 ROSYM=3 V0=2.96 kcal NU=2954,1388,995,2896,1379,2969(2),1468(2),1190(2),2985(2), 1469(2),822(2) HF298=-83.863 kJ REF=CHAO WILHOIT & ZWOLINSKI JPCRD 2,(1973), 427 {HF298=-83.77 +/-0.16 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 6000K 0.63%. C2H6 g 8/88C 2.H 6. 0. 0.G 200.000 6000.000 B 30.06904 1 4.04666411E+00 1.53538802E-02-5.47039485E-06 8.77826544E-10-5.23167531E-14 2 -1.24473499E+04-9.68698313E-01 4.29142572E+00-5.50154901E-03 5.99438458E-05 3 -7.08466469E-08 2.68685836E-11-1.15222056E+04 2.66678994E+00-1.00849652E+04 4 34488-65-8 C2H6+ Ethane cation SIGMA=6 STATWT=2 IA=1.08295 IB=4.2745 IC=4.3227 Nu=3302,3294,3197(2),2719,2676,1525,1491,1254,1244,1195,1187,1077,951,844,567, 530 REF=Kurosaki et al Chem Phys Letters 277,(1997),978 HF298=1036.13+/-0.6 kJ REF=ATcT C 2011 {HF298=1030.44 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000. K 0.52%. C2H6+ Ethane cat T 8/12C 2.H 6.E -1. 0.G 298.150 6000.000 B 30.06849 1 5.57740765E+00 1.36167978E-02-4.76087430E-06 7.54222607E-10-4.45455694E-14 2 1.21958220E+05-7.83714700E+00 6.25380235E-01 2.71003148E-02-1.74237981E-05 3 4.60102580E-09 2.40085502E-13 1.23370837E+05 1.78647659E+01 1.24617085E+05 4 54064-82-3 C2H6- Ethane anion SIGMA=6 STATWT=2 IA=1.1588 IB=IC=4.2047 Ir=0.26203 ROSYM=3 V(3)=1035. cm-1 Nu=2653.6,2650(2),2370(3),1388.6(2),1236.7(2),1227, 1170.7(2),1085,994,754.5(2) REF=Burcat G3B3 HF298=-13.22+/-3.1 kJ REF=ATcT C 2011 {HF298=-9.56+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.79% C2H6- Ethane ani T 7/11C 2.H 6.E 1. 0.G 298.150 6000.000 B 30.06959 1 5.73313123E+00 1.46155489E-02-5.38662704E-06 8.84188763E-10-5.35341391E-14 2 -4.66703887E+03-1.00648256E+01 1.34656638E+00 1.59809653E-02 1.28320060E-05 3 -2.35894561E-08 9.22262609E-12-2.77288074E+03 1.56005995E+01-1.58999147E+03 4 N/A C2H6Bi DiMethylBismuth Radical Bi(CH3)2 SIGMA=1 STATWT=2 IA=10.9546 IB=16.2941 IC=26.2118 [Ir(CH3)=0.1176 ROSYM=3 V(3)=1000. cm-1 as in Sb(CH3)2]x2 Nu=3225(2),3126(2),3115.5(2),1423.7(2),1417.5(2),1274,1259,736,690, 680,658.7,498.8,489.4,145.6 REF=Burcat PM3 MOPAC 2000 calc HF298=265.+/-22 kJ REF=Martinho Simoes estim in Webbook 2009 on base of Bi(CH3)3 {HF298=174.8 kJ REF=Burcat PM3 calc} Max Lst Sq Error Cp @ 6000 K 0.40% Bi(CH3)2 HF298 T04/09BI 1.C 2.H 6. 0.G 200.000 6000.000 F 239.04942 1 8.71255588E+00 1.27909537E-02-4.40201846E-06 6.89479162E-10-4.03835921E-14 2 2.84442200E+04-1.41921332E+01 1.65002609E+00 4.28821919E-02-5.55774660E-05 3 4.06890316E-08-1.18931969E-11 2.98902877E+04 1.97205989E+01 3.18719925E+04 4 15337-44-7 (CH3)2N DIMETHYLAZIDE Dimethyl-Amidogen RADICAL SIGMA=2 STATWT=2 IA=2.1047 IB=8.6639 IC=9.7229 (Ir=0.48229 ROSYM=3 V3=1253 cm-1)x2 Nu=3118(2),3006, 2998,2968,2957,1522,1518,1501,1493,1444,1420,1222,1219,1034,1025,938,919,433 HF298=159.854 kJ. HF0=177.58 kJ REF=Burcat G3B3 {HF298=158.2+/-4.2 kJ REF=Luo Comp Handbook Chem Bond Ener. CRC press 2007; HF298=156.3 kJ (G4) REF=Marochkin & Dorofeeva Comp & Theor Chem 991(2012),181} Max Lst Sq Error Cp @ 6000 K 0.55%. C2H6N Dimethyl a T10/10C 2.H 6.N 1. 0.G 200.000 6000.000 B 44.07578 1 6.51947990E+00 1.52842779E-02-5.42514094E-06 8.68466317E-10-5.16752370E-14 2 1.60207986E+04-5.72125083E+00 4.35206979E+00 2.20630036E-03 5.25356948E-05 3 -6.99538041E-08 2.80551471E-11 1.74911221E+04 9.92896542E+00 1.92259075E+04 4 31277-24-4 C2H6N Methyl-Methylen-Amine Radical *CH2-NH-CH3 SIGMA=1 STATWT=2 Ia=1.9758 Ib=8.6300 Ic=9.0053 Ir(CH3)=0.46839 ROSYM=3 V(3)=1253. cm-1 Ir(CH2)=0.30207 ROSYM=2 V(3)=1253. cm-1 Nu=3550,3249,3143,3128,3084,2993,1556,1525,1513,1493, 1467,1304,1261,1149,1053,973,722,675,392 HF298=156.58 kJ HF0=174.070 kJ REF=Janoschek & Rossi Int. J. Chem Kin. 36,(2004), Max Lst Sq Error Cp @ 6000 K 0.48% CH2-NH-CH3 A09/04C 2.H 6.N 1. 0.G 200.000 6000.000 B 44.07578 1 6.97606586E+00 1.44632740E-02-5.03598536E-06 7.95670852E-10-4.69087405E-14 2 1.56142819E+04-1.14299775E+01 3.14378173E+00 1.40061918E-02 2.35060038E-05 3 -4.17414861E-08 1.82376254E-11 1.71384932E+04 1.08365098E+01 1.88321380E+04 4 N/A C2H6N Ethylamine Radical C2H5NH* SIGMA=1 STATWT=2 IA=2.2851 IB=9.059 IC=10.3064 Ir(CH3)=0.48229 ROSYM=3 V(3)=1253. cm-1 Nu=3347,3132,3126,3057, 2959,2943,1531,1520,1469,1446,1416,1282,1266,1082,1036(2),902.5,738,418,320 HF298=150.2+/-8. kJ REF=Burcat G3B3 {HF298=147.2+/-3.3 kJ G4 REF=marochkin & Dorofeeva Comp Theor Chem 991,(2012),182} Max Lst Sq Error Cp @ 6000 K 0.54%. C2H6N C2H5NH* T 1/13C 2.H 6.N 1. 0.G 200.000 6000.000 B 44.07578 1 6.57009633E+00 1.55707719E-02-5.50295648E-06 8.78420655E-10-5.21657737E-14 2 1.48227836E+04-1.08297258E+01 3.85938788E+00 5.20510615E-03 4.71051064E-05 3 -6.50879630E-08 2.63825293E-11 1.63849609E+04 7.33693995E+00 1.80669880E+04 4 4143-41-3 C2H6N2 AZOMETHANE (CH3NNCH3) STATWT=1 SIGMA=2 IA=2.063 IB=19.082 IC=20.029 {Ir=0.425 ROSYM=3 V3=594.6 cm-1]x2 REF=PAMIDIMUKKALA, ROGERS & SKINNER JPCRD 11,(1982),83 Nu=2977,2916,1580,1434,1380,1176,916,589,2966,1438,1109,312, 2982(2),1447,1010,2926,1445,1393,1300,1009,352,(222,223 TORSION) REF=Shimanouchi HF298=46.335+/-2 kcal REF=Burcat G3B3 {HF298=35.54 kcal. REF=PAMIDIMUKKALA, ROGERS & SKINNER JPCRD 11,(1982),83 MAX LST SQ ERROR Cp @ 1300. 0.63%. C2H6N2 Azomethan T10/15C 2.H 6.N 2. 0.G 200.000 6000.000 B 58.08252 1 7.27217536E+00 1.76238311E-02-6.34553684E-06 1.02572234E-09-6.14509707E-14 2 1.96805763E+04-1.31904515E+01 6.43140410E+00-3.04519571E-03 6.24212495E-05 3 -7.35825911E-08 2.72898742E-11 2.11154122E+04-3.06536925E+00 2.33165442E+04 4 4164-28-7 C2H6N2O2 N-methyl N-nitromethanamine (CH3)2N-NO2 SIGMA=2 IAIBIC=11752E-117 IR(CH3)=0.59 IR(NO2)=3.94 ROSYM(CH3)=3 ROSYM(NO2)=2 V3(CH3)=1050 cm-1 V2(NO2)=2800 cm-1 NU=3033(2),2948(2),2993(2),1528,1462,1456,1454,1450,1441, 1411,1304,1292,1248,1144,1110,1050,1023,838,762,626,619,427,350,225 HF298=-4.8 kJ REF=Dorofeeva & Tolmach Thermochim Acta 240,(1994),47-66 Max Lst Sq Error Cp @ 1300 K 0.60 %. (CH3)2N-NO2 T10/99C 2.H 6.N 2.O 2.G 200.000 6000.000 B 90.08192 1 1.24703937E+01 1.86034893E-02-6.89301702E-06 1.13154966E-09-6.84339128E-14 2 -6.24684007E+03-3.95039089E+01 4.22510053E+00 2.24381715E-02 3.20605902E-05 3 -5.84889497E-08 2.50090693E-11-3.01379947E+03 7.74519704E+00-5.77304014E+02 4 64-17-5 C2H5OH liquid Ethanol (L)DATA FROM TRC 12/84 HF298=-277.51 kJ {HF298=-277.028 +/-0.2 kJ REF=ATcT C 2011} C2H5OH(L) P12/84C 2.H 6.O 1. 0.C 159.000 390.000 B 46.06844 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 7.56212501E+00 6.05917882E-02-4.59385998E-04 3 1.40542149E-06-1.08065385E-09-3.65331092E+04-3.17590773E+01-3.33765910E+04 4 64-17-5 C2H6O ETHANOL (C2H5OH) STATWT=1. SIGMA=3 ROSYM(CH3)=3. ROSYM(OH)=1 This is an equilibrium mixture of one trans and two gauche isomers, therefore sigma was set artificialy to 3. The two gauche isomers are equal. The trans values are: IAIBIC=218.459 Brot(CH3)=6.4144 cm-1 V(3)CH3=1166. Brot(OH)=21.07 cm-1 V(OH) (1)=57 (2)=8.025 (3)=395. NU=3659,2985,2939,2900,1460,1430,1395, 1320,1245,1055,1026,883,422,2887(2),1460,1270,1117,801 The cis values are: IAIBIC=233.455E-117 Brot(CH3)=6.416 cm-1 Brot(OH)=20.94 cm-1 V(3) CH3=1331 V(OH) as for trans NU=3675,2985,2939,2900,1460(2),1430,1395,1320,1245,1055,1026, 887,596,2887(2)1270,1070,801 HF298=-234.95 kJ REF=CHAO, HALL, MARSH & WILHOIT JPCRD 15 (1986),1369. {HF298=-234.56+/-0.2 kJ REF=ATcT A} C2H5OH L 8/88C 2H 6O 1 0G 200.000 6000.000 B 46.06904 1 0.65624365E+01 0.15204222E-01-0.53896795E-05 0.86225011E-09-0.51289787E-13 2 -0.31525621E+05-0.94730202E+01 0.48586957E+01-0.37401726E-02 0.69555378E-04 3 -0.88654796E-07 0.35168835E-10-0.29996132E+05 0.48018545E+01-0.28257829E+05 4 34480-55-2 97182-24-6 C2H5OH+ Ethanol cation SIGMA=1 STATWT=2 IA=2.1777 IB=9.1882 IC=10.3737 Brot(CH3)=6.4144 ROSYM=3 V(3)=1166. cm-1 Brot(OH)=21.07 ROSYM=1 V(3)=1800. cm-1 Nu=3648,3242,3209,3171,3072,3058,1508,1452,1416,1352,1313,1263,1115,1108, 942,866,845,511,383 REF=Lu et al Chem. Phys Letter Supl. 443,(2007),178 HF298=784.495+/-0.74 kJ REF=ATcT C 2011 Max Lst Sq Error Cp 6000 K 0.45% C2H6O+ Ethanol+ T08/12C 2.H 6.O 1.E -1.G 298.150 6000.000 B 46.06789 1 7.92588096E+00 1.35959671E-02-4.72181213E-06 7.44887370E-10-4.38727921E-14 2 9.07982576E+04-1.61681179E+01-1.62663530E-01 3.57026999E-02-2.34581471E-05 3 3.16839831E-09 2.25076300E-12 9.30140758E+04 2.55855068E+01 9.43525235E+04 4 115-10-6 C2H6O DIMETHYL-ETHER SIGMA=2 IAIBIC=170.493 IR=0.4291 ROSYM=3 V(3)=903.4 cal Nu=2999(2),2935,2920,2820(2),1485,1467,1463,1459,1449,1432,1250, 1179,1178,1148,1104,931,424 HF298=-183.935+/-0.46 kJ REF=ATcT A {HF298=-184.02 +/-0.43 kJ REF=ATcT C 2011; HF298=-184.05 kJ REF=CHAO, HALL, MARSH & WILHOIT JPCRD 15, (1986),1369} Max Lst Sq Error Cp @ 1300 K 0.64% C2H6O CH3OCH3 A T03/10C 2.H 6.O 1. 0.G 200.000 6000.000 B 46.06844 1 5.64844274E+00 1.63381875E-02-5.86802189E-06 9.46836384E-10-5.66504295E-14 2 -2.50864216E+04-5.96267354E+00 5.30562273E+00-2.14253958E-03 5.30873092E-05 3 -6.23146897E-08 2.30730916E-11-2.39655820E+04 7.13244569E-01-2.21221696E+04 4 N/A C2H6O+ Oxonium Methyl-Methylene-Proton cation CH3-OH-CH2+ SIGMA=1 STATWT=2 IA=1.5384 IB=8.2382 IC=9.2349 Nu=3625,3366,3249,3243,3200,3119,1503,1496, 1483,1466,1431,1263,1165,1086,992,792,690,618,350,206,158 HF298=797.630+/-8. kJ REF=Burcat G3B3 (thermal electron) Max Lst Sq Error Cp @ 6000 K O.48%. C2H6O+ CH3-OH-CH2+T 5/15C 2.H 6.O 1.E -1.G 298.150 6000.000 B 46.06789 1 6.85380737E+00 1.52932218E-02-5.29722518E-06 8.34043510E-10-4.90531913E-14 2 9.27293683E+04-1.05689378E+01 2.50821748E+00 2.11152697E-02 2.81122644E-06 3 -1.66091478E-08 7.80922851E-12 9.42502585E+04 1.34228867E+01 9.59322919E+04 4 129976-27-8 C2H6OS 1,1-Ethanol-mercaptan CH3CHOHSH SIGMA=1 STATWT=1 IA=9.6105 IB=19.2211 IC=26.1686 Ir(CH3)=0.5166 ROSYM=3 V(3)=1800. cm-1 Nu=3736,3158, 3131,3063,3021,2675,1525,1512.5,1448.5,1412,1346,1298.5,1153.5,1109,1035,928, 870,603.5,462,434.5,356,321,259 HF298=-52.13+/-2 kcal REF=Burcat G3B3 {HF298=-52.20 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 6000 K 0.47%. C2H6OS CH3CHOHSH T 4/14C 2.H 6.S 1.O 1.G 200.000 6000.000 B 78.13444 1 1.01285667E+01 1.50828711E-02-5.33544723E-06 8.52664918E-10-5.06915378E-14 2 -3.06684728E+04-2.71932399E+01 2.74928186E+00 2.69192728E-02 4.42392865E-06 3 -2.66614134E-08 1.32468941E-11-2.82415117E+04 1.29119274E+01-2.62326848E+04 4 107-21-1 C2H6O2 1,2 EthaneDiOl HO-CH2-CH2-OH (Ethylene Glycol) SIGMA=2 STATWT=1 IA=5.7128 IB=14.7075 IC=18.3044 [Ir(OH)=0.14418 ROSYM=1 V(3)=258.8 cm-1]x2 Ir(-CH2-OH)=2.835945 ROSYM=1 V(3)=1400 cm-1 Nu=3749(2),3104,3101,3027,3020, 1526,1520,1433,1419,1413,1408,1260,1210,1121,1061,1051,886,878,538,523 HF298=-389.362+/-0.614 kJ REF=ATcT A {HF298=389.42+/-0.47 kJ REF=ATcT C 2011; HF298=-387.36 kJ REF=Burcat G3B3 calc HF298=-394.4+/-2.8 kJ REF=Knauth & Sabbah Stuct. Chem 1,(1990),43; HF298=388.+/-2. kJ REF=Gardner & Hussain J Chem Thermod. 4,(1972),819} HF298(liq)=-455.169+/-0.375 kJ REF=ATcT Max Lst Sq Error Cp @ 200 K 0.65% C2H6O2 1,2-diOl T05/07C 2.H 6.O 2. 0.G 200.000 6000.000 B 62.06784 1 7.91471937E+00 1.58415156E-02-5.53486929E-06 8.73346629E-10-5.14003705E-14 2 -5.06036554E+04-1.23696999E+01 6.12883088E+00-7.72943096E-03 8.65891028E-05 3 -1.09211943E-07 4.32667518E-11-4.88825925E+04 3.34129960E+00-4.68292178E+04 4 3031-74-1 C2H6O2 PEROXYETHANE C2H5O-OH SIGMA=1 STATWT=1 IA=21.607 IB=20.135 IC=2.7509 IR(CH3)=0.49484 ROSYM=3 V(3)(CH3)=1143.7 cm-1 IR(C2H5)=2.859 ROSYM=1 V(3)(C2H5)=1479.46 cm-1 IR(OH)=0.1428 ROSYM=1 V(3)(OH)=2427.3 cm-1 REF=Lay et al JPC 100,(1996),8240 NU=3697,3141,3135,3068,3063,3021,1561,1532,1514,1441, 1407,1387,1286,1201,1171,1051,960,836,478,296 HF298=-38.738+/-2 kcal REF=Burcat G3B3 {HF298=-41.5 Kcal REF=Lay et al JPC 100,(1996),8240} Max Lst Sq Error Cp @ 200 & 6000 K 0.50% C2H6O2 Peroxyeth T02/10C 2.H 6.O 2. 0.G 200.000 6000.000 B 62.06784 1 9.58691079E+00 1.48603589E-02-5.29787964E-06 8.47317148E-10-5.03436325E-14 2 -2.38367900E+04-2.28310676E+01 4.14672004E+00 9.78668137E-03 4.91492257E-05 3 -7.42532076E-08 3.11169441E-11-2.14671219E+04 9.84024999E+00-1.94936072E+04 4 690-02-8 C2H6O2 Dimethyl Peroxide CH3-O-O-CH3 SIGMA=2 STATWT=1 IAIBIC=1123.E-117 (Ir(CH3)=0.4910 ROSYM=3 V(3)=900 cm-1)x2 Ir(CH3O-)=1.5928 ROSYM=1 V(0)=1341.3 V(1)=2081 V(2)=1052.2 V(3)=225.5 cm-1 NU=2945,2917,2900,1487,1474,1433(2), 1198,1165,1020,786,448,3000,2965,2818,1483,1430,1119,1112,1032,376 HF298=-125.5 +/-5.0 kJ HF0=-106.5 kJ REF=Dorofeeva et al JPCRD 30,(2001),475 Max Lst Sq Error Cp @ 1300 K 0.68%. C2H6O2 Di Methyl T12/10C 2.H 6.O 2. 0.G 200.000 6000.000 62.06784 1 1.04078451E+01 1.56960067E-02-5.77179854E-06 9.47186201E-10-5.74289209E-14 2 -1.99986102E+04-2.96876016E+01 5.86458153E+00 2.81675280E-03 5.83992747E-05 3 -7.31378593E-08 2.72790608E-11-1.73521140E+04 3.50761136E-01-1.50940945E+04 4 75-08-1 C2H5SH ETHANETHIOL SIGMA=1 STATWT=1 IA=2.9405 IB=15.6679 IC=17.5541 Ir(SH)=0.55764 ROSYM=1 V(3)=600. cm-1 Ir(CH3)=0.25918 ROSYM=3 V(3)=600. cm-1 Nu=3139,3124,3116,3076,3057,2670,1534,1524,1520,1443,1326,1286,1124,1062,1001, 867,800,665,302.8 HF298=-10.4 kcal REF=Burcat G3B3 calc; {HF298=-11.02 kcal REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 6000 K 0.55%. C2H6S ethane thi T11/08C 2.H 6.S 1. 0.G 200.000 6000.000 B 62.13504 1 6.32502214E+00 1.54070231E-02-5.45709466E-06 8.72281676E-10-5.18467041E-14 2 -8.26561807E+03-5.41769249E+00 5.40529602E+00 2.42610602E-03 4.12377755E-05 3 -5.18768956E-08 1.99031036E-11-7.22408589E+03 3.16335395E+00-5.23345332E+03 4 75-18-3 C2H6S DIMETHYL SULFIDE CH3-S-CH3 SIGMA=2 STATWT=1 IA=4.7619 IB=11.3567 IC=15.0473 Ir(CH3)=0.4605 ROSYM=3 V(3)=600. cm-1 One Rotor Only. Nu=3152.7(2), 3133,3127,3055,3053,1518,1510,1504,1495,1401,1376,1071,1006,969,929,739,686.8, 258.7,184 HF298=-8.455 kcal REF=Burcat G3B3 calc { HF298=-8.97 kcal REF=Stull WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 6000 K 0.54%. C2H6S CH3SCH3 T12/08C 2.H 6.S 1. 0.G 200.000 6000.000 B 62.13504 1 6.46633952E+00 1.55897399E-02-5.49135107E-06 8.74455165E-10-5.18380108E-14 2 -7.34925770E+03-8.01940674E+00 5.28055093E+00 2.44703498E-03 4.47525603E-05 3 -5.76668384E-08 2.25740377E-11-6.22993885E+03 2.04977549E+00-4.25469691E+03 4 624-92-0 C2H6S2 DIMETHYL DISULFIDE CH3-S-S-CH3 SIGMA=2 STATWT=1 IA=10.3496 IB=31.5977 IC=34.1526 [Ir(CH3)=2.3899 ROSYM=3 V(3)=600. cm-1]x2 Ir(CH3S)=2.7087 ROSYM=1 V(3)=0. cm-1 Nu=3167.5(2),3150(2),3065.5(2),1510,1507,1494,1488,1384,1376, 992.6(2),987,983,686,684,488,256,228 HF298=-4.238 kcal REF=Burcat G3B3 calc {HF298=-5.77 kcal REF=STULL WESTRUM & SINKE 1969) Max Lst Sq Error Cp @ 6000 K 0.47%. C2H6S2 (CH3SSCH3) T12/08C 2.H 6.S 2. 0.G 200.000 6000.000 B 94.20104 1 8.66744614E+00 1.53613187E-02-5.38418885E-06 8.48499416E-10-4.98817416E-14 2 -5.82973381E+03-1.15626016E+01 6.42098234E+00 1.10345565E-02 2.22539025E-05 3 -3.40780175E-08 1.38117698E-11-4.67328713E+03 2.63989643E+00-2.13263223E+03 4 69382-62-3 C2H6S2 1,1-Ethane Dithyol CH3CH(SH)2 SIGMA=1 STATWT=1 IA=13.4031 IB=28.129 IC=38.9376 [Ir(SH)=0.55764 ROSYM=1]x2 V(3)=1500. V(3)=3200 cm-1 Nu=3141(2), 3116,3065,2681.5(2),1527,1523,1441,1313,1250,1144,1118,993.5,886,873,689.5,614, 364,308,269,250 HF298=-2.113+/-2. kcal REF=Burcat G3B3 {HF298=-3.68 kcal REF=Green RMG database} Max Lst Sq Error Cp @ 1300 K 0.53%. C2H6S2 CH3CH(SH)2 T11/13C 2.H 6.S 2. 0.G 200.000 6000.000 B 94.20104 1 1.11729125E+01 1.45615100E-02-5.33356132E-06 8.71371692E-10-5.25722180E-14 2 -5.80944526E+03-2.90920686E+01 2.62318278E+00 3.40619895E-02-1.38570466E-05 3 -8.32255855E-09 6.71409350E-12-3.22364412E+03 1.61016122E+01-1.06329681E+03 4 N/A C2H6Sb DiMethyl Antimon Radical Sb(CH3)2 SIGMA=2 STATWT=2 IA=10.2764 IB=14.5163 IC=23.7543 [Ir(CH3)=0.4972 ROSYM=3 V(3)=245. cm-1]x2 HF298=34.4 +/-1.07 kcal REF=Allendorf & Melius JPC A 110,(2006),5919 Max Lst Sq Error Cp @ 6000 K 0.54%. SB(CH3)2 T04/09SB 1.C 2.H 6. 0.G 200.000 6000.000 C 151.82904 1 6.74202280E+00 1.59118082E-02-5.63150175E-06 8.99396716E-10-5.34173531E-14 2 1.42205311E+04-4.60822517E+00 4.74741966E+00 1.27189509E-02 1.70266233E-05 3 -2.86489118E-08 1.20242266E-11 1.52304029E+04 7.86382523E+00 1.73106533E+04 4 N/A C2H7+ Ethane Protonated cation CH3-H-CH3+ SIGMA=2 STATWT=1 IA=1.1621 IB=6.3461 IC=6.3669 Nu=3277,3275,3218,3215,3074(2),2089,1979,1465,1459,1438, 1435,1363,1269,1131,1103,997.5,841,309,228,209 HF298=865.155+/-8 kJ REF=Burcat G3B3 also CCCBDB.NIST.GOV thermal electron HF0=876.184+/-8 kJ {HF298=845 kJ REF=LIAS et al JPCRD 17,(1986) Souppl 1} Max Lst Sq Error Cp @ 1300 K 0.61%. C2H7+ Protonated T 6/16C 2.H 7.E -1. 0.G 298.150 6000.000 B 31.07643 1 4.68120753E+00 1.75453429E-02-6.17615771E-06 9.83116590E-10-5.82645942E-14 2 1.01439751E+05-1.77030476E+00 4.47824079E+00 3.42985394E-03 3.67175737E-05 3 -4.30530508E-08 1.54026271E-11 1.02319415E+05 3.11386257E+00 1.04053636E+05 4 124-40-3 C2H7N DIMETHYLAMIN CH3-NH-CH3 SIGMA=2 STATWT=1 IA=2.4308 IB=9.0358 IC=10.2300 (IR=0.48178 ROSYM=3 V(3)=1253. cm-1)x2 Nu=3494,3117(2),3069(2), 2947,2939,1548,1543,1526,1513,1497(2),1467,1284,1203,1183,1112,1045,955,792,387 HF298=-15.259 kJ HF0=6.501 kJ REF=Burcat G3B3 calc. {HF298=-15.88+/-0.67 kJ REF=ATcT C 2011; HF298=-19+/-2 kJ REF=Cox & Pilcher 1970; HF298=-18.4+/-0.5 kJ REF=Pedley & Reelance 1977; HF298=-20.92 kJ REF=NIST 94; V(3) see East & Radom JCP106,(1997),6655} Max Lst Sq Error Cp @ 6000 K 0.57%. CH3-NH-CH3 A09/04C 2.H 7.N 1. 0.G 200.000 6000.000 B 45.08372 1 6.04266054E+00 1.81505461E-02-6.40296907E-06 1.02080428E-09-6.05674188E-14 2 -5.07188602E+03-8.95081700E+00 4.84262853E+00-2.23650748E-03 6.82702875E-05 3 -8.54283982E-08 3.33024641E-11-3.62971842E+03 2.86477868E+00-1.83523118E+03 4 75-04-7 C2H7N EthylAmine C2H5NH2 SIGMA=2 STATWT=1 IA=2.5785 IB=9.4426 IC=10.7523 Ir(CH3)=0.51926 ROSYM=3 V(3)=1253. cm-1 Ir(NH2)=0.3219 ROSYM=2 V(3)=1106. Nu=3537,3452,3132,3109,3063,3044,2949,1697,1550,1528,1520,1453,1423,1347,1282, 1168,1108,1017,914.5,882.5,814,414 HF298=-11.432+/-2. kcal REF=Burcat G3B3 {HF298=-57.7 kcal REF=NIST Webbook based on 1907 data} Max Lst Sq Error Cp @ 200 & 6000 K 0.53%. C2H5NH2 Ethyl a T 7/11C 2.H 7.N 1. 0.G 200.000 6000.000 B 45.08372 1 6.32493839E+00 1.76575862E-02-6.17090139E-06 9.77516780E-10-5.77372896E-14 2 -9.00803453E+03-9.89967541E+00 3.89535332E+00 5.25551488E-03 5.18067952E-05 3 -7.09274284E-08 2.87011677E-11-7.47885738E+03 7.07511548E+00-5.75277292E+03 4 40613-93-2 (CH3)2N-NH* UNSYMETRICAL DIMETHYL HYDRAZINE RADICAL SIGMA=2 STATWT=2 Ia=8.5287 Ib=9.4466 Ic=16.6828 (Ir(CH3)=0.50137 V(3)=1049 cm-1 ROSYM=3)x2 Ir(NH)=0.162277 ROSYM=2 V(3)=3778 cm-1 Nu=3371,3170,3130,3099,3089,3004,2991, 1545,1530,1517,1504,1490,1478,1456,1376,1211,1173,1136,1114,1058,840,548,492,416 HF298=207.685 kJ HF0=232.276 kJ REF=G3B3 calc. {HF298=40.2+/-2. kcal REF=Bozzelli & Ritter} Max Lst Sq Error Cp @ 6000 K 0.64%. (CH3)2N-NH* A10/04C 2.H 7.N 2. 0.G 200.000 6000.000 B 59.09046 1 7.94121637E+00 1.96086909E-02-7.11650271E-06 1.15466458E-09-6.93050294E-14 2 2.09691279E+04-1.71912552E+01 3.09064932E+00 1.73629496E-02 3.01166251E-05 3 -4.98285239E-08 2.07770639E-11 2.31080463E+04 1.17272562E+01 2.49786689E+04 4 760115-05-7 ?? C2H7N2 UNSYMETRICAL METHYL METHENYL HYDRAZINE RADICAL *CH2(CH3)N-NH2 STATWT=2 SIGMA=1 IA=8.5947 IB=9.3234 IC=16.6130 Ir(CH#)=0.5021 ROSYM=3 V(3)=1200. cm-1 Ir(NH2)=0.3073 ROSYM=1 V(3)=1105. cm-1 Ir(CH2)=0.3102 ROSYM=1 V(3)=1049. cm-1 Nu=3505,3375,3251,3159,3145,3104,3000,1704,1537,1511,1504, 1465,1367,1341,1320,1153,1126,1063,970,842,705,468,434,361 HF298=61.82 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.46%. *CH2(CH3)-N-NH2 T 2/07C 2.H 7.N 2. 0.G 200.000 6000.000 B 59.09046 1 9.24072869E+00 1.71697391E-02-5.96838001E-06 9.41907149E-10-5.54852305E-14 2 2.70244973E+04-2.01283471E+01 2.29771601E+00 3.30028106E-02-1.10780085E-05 3 -1.02852712E-08 7.39126266E-12 2.90716287E+04 1.64347339E+01 3.11088543E+04 4 861994-86-7 C2H7O+ Oxonium Dimethyl Proton cation (CH3)2OH+ SIGMA=2 STATWT=1 IA=2.4286 IB=9.6793 IC=10.8782 Nu=3644,3242(2),3226.4(2),3110.6(2),1514,1506,1502, 1495(2),1470,1443,1270,1201,1147,1095,915,806,666,342,208,160 HF298=562.238 +/-8. kJ REF=Burcat G3B3 (Thermal electron) {HF298=548 kJ REF=Lias et al JPCRD 17,(1988), Supplement 1 (thermal electron)} Max Lst Sq Error Cp @ 1300 K 0.57%. C2H7O+ (CH3)2OH+ T11/14C 2.H 7.O 1.E -1.G 298.150 6000.000 B 47.07583 1 5.81266575E+00 1.89420633E-02-6.61986229E-06 1.04878304E-09-6.19569490E-14 2 6.44582085E+04-7.03041901E+00 3.49195920E+00 9.77638270E-03 3.50079732E-05 3 -4.70880441E-08 1.79334219E-11 6.59209412E+04 8.89898119E+00 6.76213030E+04 4 763023-19-4 C2H7O+ Ethyl Oxonium C2H5-OH2+ SIGMA=1 STATWT=1 IA=2.7307 IB=9.9890 IC=11.4822 Ir(CH3)=0.5218 ROSYM=3 V(3)=580. cm-1 Nu=3679,3588,3219,3164, 3138,3129,3066,1693,1522,1518,1500,1440,1408,1294,1211,1149,963,930,828,731,654, 367,258 HF298=527.762+/-8. kJ REF=Burcat G3B3 (Thermal Electron) {HF298=513. kJ REF=REF=Lias, Liebman, Levine JPCRD 13,(1984),695} Max Lst Sq Error Cp @ 6000 K 0.52% C2H7O+ C2H5OH2+ T11/14C 2.H 7.O 1.E -1.G 298.150 6000.000 B 47.07583 1 6.18891803E+00 1.79926340E-02-6.24009542E-06 9.83369694E-10-5.78725674E-14 2 6.03219647E+04-7.85592076E+00 2.86917130E+00 1.73908141E-02 1.49889555E-05 3 -2.77297126E-08 1.13477254E-11 6.17634220E+04 1.17829996E+01 6.34748169E+04 4 868-85-9 C2H7PO3 DiMethylPhosphonate (CH3O)2PH=O SIGMA=2 STATWT=1 IA=21.1387 IB=34.9291 IC=50.5021 [Ir(CH3O-)=2.082 ROSYM=1 V(3)=600. cm-1]x2 Nu=3242, 3140.5,3129,3098,3087,3024,3021,1520.3(2),1506(2),1488(2),1204(2),1180(2),1099, 1068,1042,840,748,727,453,426,400,282,241,193,119,106,[92,65.94 internal rotor] HF298=-719.769+/-8. kJ REF=Burcat G3B3 {HF298=-837. kJ estim REF=Lias et al JPCRD 17,(1988),Suppl. 1; HF298=-854.66 kJ REF=Glaude et al JPC A 119(42), (2015),10527 CBS calc} Max Lst Sq Error Cp @ 6000 K 0.49%. C2H7PO3 (CH3O)2 T 7/16C 2.H 7.P 1.O 3.G 200.000 6000.000 B 110.04894 1 1.31958837E+01 1.99715380E-02-7.08424384E-06 1.12956752E-09-6.70426556E-14 2 -9.21891819E+04-3.51500111E+01 7.74666706E+00 2.03139065E-02 2.48995223E-05 3 -4.43816013E-08 1.85672081E-11-8.99214629E+04-3.33058085E+00-8.65678598E+04 4 95120-13-1 C2H7PO3+ DiMethylPhosphonate cation (CH3O)2PH=O+ SIGMA=2 STATWT=1 IA=18.3823 IB=38.8340 IC=54.03 [Ir(CH3O-)=2.082 ROSYM=1 V(3)=600. cm-1]x2 Nu=3762,3214(2),3198(2),3091(2),1498(2),1492.6(2),1478(2),1177.7(2),1161(2), 1056,1043,973,893,802,722,421,396,344,252,193,162,97.1,89,[72,71 internal rot] HF298=102.22+/-8. kJ Thermal Electron REF=Burcar G3B3 {HF298=179. kJ estim REF=Lias et al JPCRD 17,(1988),Suppl. 1} Max Lst Sq Error Cp @ 6000 K 0.44%. WARNING! The electron is calculated in the polynomial but taken into account only in NEWNASA polynomial and in THERM.DAT file for use with enhanced CHEMKIN. C2H7PO3+ (CH3O) T 7/16C 2.H 7.P 1.O 3.G 298.150 6000.000 B 110.04839 1 1.35536731E+01 1.92367196E-02-6.72754509E-06 1.06231524E-09-6.26248802E-14 2 6.64986966E+03-3.58094684E+01 7.09618826E+00 2.73955106E-02 6.24818169E-06 3 -2.51735193E-08 1.14961767E-11 8.94991503E+03 6.17997245E-03 1.22941701E+04 4 593-68-0 C2H7P Ethyl Phosphine C2H5PH2 SIGMA=1 STATWT=1 IA=3.2628 IB=16.8019 IC=18.4139 Ir(CH3)=0.5123 ROSYM=3 V(3)=2000. cm-1 Nu=3123,3112,3090,3059, 3047,2396,2382,1532.3(2),1506,1444,1304,1286,1140,1098,1072,996,851,819,703,634, 282.5,241,[167 int rot] HF298=-30.861+/-8. kJ REF=Burcat G3B3 {HF298=-34.9 kJ REF=Dorofeeva & Moiseeva G3X JPC A 110(28),(2006),8925; HF298=-36.5+/-1.5 kJ REF=Korcher Baer et al JPC 111(1),(2007),16 mass spectrom} Max Lst Sq Error Cp @ 1300 K 0.59%. C2H7P C2H5PH2 T 7/16C 2.H 7.P 1. 0.G 200.000 6000.000 B 62.05074 1 8.21992520E+00 1.72348379E-02-6.21084217E-06 1.00475164E-09-6.02352642E-14 2 -7.78138992E+03-1.93334799E+01 3.54510637E+00 9.50265531E-03 4.88537932E-05 3 -7.03276462E-08 2.86145287E-11-5.49721156E+03 9.76766439E+00-3.71172613E+03 4 921756-47-0 or 110596-43-5 C2H7P+ Ethyl Phosphine cation C2H5PH2+ SIGMA=1 STATWT=2 IA=3.0723 IB=16.6936 IC=18.4320 Ir(CH3)=0.5123 ROSYM=3 V(3)=1800. cm-1 Nu=3162,3155, 3107,3079,2992,2562,2514,1522,1518,1450,1432,1294,1244,1092,1076,1032,968,775.5, 690,601,537.5,262,223,[147.7 int rot] HF298=834.725+/-8 kJ Thermal Electron REF=Burcat G3B3 {HF298=790.2+/-1.9 kJ REF=Korcher Baer et al JPC 111(1), (2007),16 mass spectrom} Max Lst Sq Error Cp @ 1300 K 0.57%. C2H7P+ C2H5PH2+ T 7/16C 2.H 7.P 1.E -1.G 298.150 6000.000 B 62.05019 1 8.55475164E+00 1.67218488E-02-5.97480232E-06 9.60941657E-10-5.73714647E-14 2 9.63748158E+04-1.96906887E+01 8.98410979E-01 3.38927570E-02-1.47915914E-05 3 -3.66695584E-09 3.87274759E-12 9.87555826E+04 2.09950280E+01 1.00393769E+05 4 N/A C2H7P- Ethyl Phosphine anion C2H5PH2- SIGMA=1 STATWT=2 IA=3.4178 IB=17.2884 IC=19.0237 Ir(CH3)=0.5123 ROSYM=3 V(3)=1800. cm-1 Nu=3082,3047,3028,2971, 2956,1534,1511,1500,1432,1402,1274,1253,1097,1054,987,972,906,795,701,672,568.5, 302,245,[165.5 int rot] HF298=114.687+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.59%. C2H7P- C2H5PH2- T 7/16C 2.H 7.P 1.E 1.G 298.150 6000.000 B 62.05129 1 1.04362806E+01 1.54289585E-02-5.60369301E-06 9.11465345E-10-5.48551339E-14 2 8.98486732E+03-3.08371431E+01-3.32495165E-01 3.88424756E-02-1.42578549E-05 3 -1.06907218E-08 7.55675251E-12 1.23098304E+04 2.64289820E+01 1.37935970E+04 4 676-59-5 C2H7P Dimethyl Phosphine (CH3)2PH SIGMA=2 STATWT=1 IA=5.2945 IB=12.2869 IC=15.9008 [Ir(CH3)=0.5123 ROSYM=3 V(3)=2200. cm-1]x2 Nu=3135(2),3131(2), 3051.5(2),2374,1510.3(2),1502,1497,1366,1349,1042,1030,984,843,734.5,727,699, 650,252,[193,185 internal rotation] HF298=-50.459+/-8. kJ REF=Burcat G3B3 {HF298=-55.0 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925 KxMax Lst Sq Error Cp @ 1300 K 0.55%. C2H7P (CH3)2PH T 7/16C 2.H 7.P 1. 0.G 200.000 6000.000 B 62.05074 1 9.19210240E+00 1.58937463E-02-5.72346381E-06 9.25610980E-10-5.54832702E-14 2 -1.03862799E+04-2.52271288E+01 2.26666647E+00 2.05495579E-02 2.39811940E-05 3 -4.74209200E-08 2.08560142E-11-7.78596913E+03 1.39915832E+01-6.06879299E+03 4 58864-26-9 C2H7P+ Dimethyl Phosphine cation (CH3)2PH+ SIGMA=2 STATWT=2 IA=3.9563 IB=13.7998 IC=16.3859 [Ir(CH3)=0.5123 ROSYM=3 V(3)=1600. cm-1]x2 Nu=3171.2(2),3135.4(2),3043,3038,2538,1470,1453.5,1450,1439,1367,1351,1046,1006, 975,828,769,729.5,659,517,222,[151,133 internal rot]x2 HF298=765.566+/-8. kJ Thermal electron REF=Burcat G3B3 {HF298=763. kJ estim thermal REF=Lias et al JPCRD 17,(1988), Suppl 1} Max Lst Sq Error Cp @ 1300 K 0.50%. C2H7P+ (CH3)2PH T 7/16C 2.H 7.P 1.E -1.G 298.150 6000.000 B 62.05019 1 9.16730951E+00 1.54987800E-02-5.48040395E-06 8.75146185E-10-5.19854216E-14 2 8.79769091E+04-2.33487598E+01-2.38290801E-01 4.29456769E-02-3.40801663E-05 3 1.21764816E-08-7.94855087E-13 9.05155552E+04 2.48944153E+01 9.20759010E+04 4 540-73-8 CH3NH-NHCH3 SYMETRICAL DIMETHYL HYDRAZINE SIGMA=1 IA=2.9954 IB=20.2056 IC=21.6926 [Ir(CH3)=0.50567 ROSYM=3 V(3)=1049 cm-1]x2 Ir(NH2)=3.0882 ROSYM=1 V(3)=3778 cm-1 Nu=3442,3421,3123.8(2),3075(2),3003.5(2),1564,1345.5(2),1512, 1508,1470.7(2),1447,1325,1200,1168,1122,1117,1055,981,924,830,478,295 HF298=25.376.kcal REF=Burcat G3B3 calc {HF298=22.584+/-1.8 kcal REF=C. Melius BAC/MP4 Calculations, Private Communication} Max Lst Sq Error Cp @ 1300 K 0.61% CH3-NH-NH-CH3 Sy T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 B 60.09840 1 8.19444240E+00 2.19114364E-02-7.91705523E-06 1.27708162E-09-7.62825877E-14 2 8.51591857E+03-1.75013084E+01 5.41669242E+00 2.50625018E-03 7.35471056E-05 3 -9.60748911E-08 3.79944655E-11 1.05653849E+04 3.29278506E+00 1.27696261E+04 4 57-14-7 (CH3)2N-NH2 UNSYMETRICAL DIMETHYL HYDRAZINE SIGMA=1 STATWT=1 IAIBIC=14.6897E-115 Ir(CH3)=0.50785 Ir(NH2)=0.3219 REF Burcat G3B3 NU=3338,3315,2980(2),2961(2), 2816,2777,1587,1464(2),1449(2),1402(2),1319,1246,1215,1144,1060,1032,966,908, 808,459,441,411 ROTINT BARRIER V3(CH3)=4.69 kcal V3(NH2)=3.16 kcal REF=J.R. Durig & W.C. Harris JCP 51 (1969), 4457. HF298=22.344 kcal REF=Burcat G3B3 calc MAX LST SQ ERROR Cp @ 6000 K 0.54% (CH3)2-N-NH2 UDMH T 2/07C 2.H 8.N 2. 0.G 200.000 6000.000 B 60.09840 1 1.00991722E+01 1.96942065E-02-7.01998170E-06 1.12731748E-09-6.72363206E-14 2 6.39011154E+03-2.86818626E+01 3.29841167E+00 1.74056072E-02 4.64342989E-05 3 -7.52764190E-08 3.19715794E-11 9.21024915E+03 1.13157939E+01 1.12438732E+04 4 N/A C2H5PH3 Ethyl Phosphine protonated SIGMA=3 STATWT=2 IA=3.6368 IB=17.3471 IC=19.0416 Ir(CH3)=0.5218 ROSYM=3 V(3)=580. cm-1 Nu=3130,3112,3105,3049, 2456,1768,1531,1527,1501,1440,1408,1309,1284,1181,1087,1061,1001,968,834,821, 751,639,628,309,236,[49.52 internal rot] HF298=155.021+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.61%. C2H5PH3 protonate T 7/16C 2.H 8.P 1. 0.G 200.000 6000.000 B 63.05868 1 9.03576869E+00 1.92962703E-02-6.98007100E-06 1.13210982E-09-6.79940459E-14 2 1.40833385E+04-2.50030812E+01 4.12759848E+00 6.77524732E-03 6.46816315E-05 3 -8.86384282E-08 3.54700346E-11 1.66998148E+04 6.63053471E+00 1.86446345E+04 4 N/A C2H5PH3+ Ethyl Phosphine protonated cation SIGMA=3 STATWT=1 IA=3.4950 IB=16.9640 580. cm-1 Nu=3155(2), 3122,3077,3072,2594(2),2558,1526,1520,1474,1453,1315,1278,1126(2),1078,1074, 1040,974,805,710,619,575,259,233,[160 int rotation] HF298=645.136+/-8.kJ REF=Burcat G3B3 thermal electron Max Lst Sq Error Cp @ 1300 K 0.63%. C2H5PH3+ cation T 7/16C 2.H 8.P 1.E -1.G 298.150 6000.000 B 63.05813 1 7.58475593E+00 2.02449060E-02-7.23611654E-06 1.16391325E-09-6.94889867E-14 2 7.36931017E+04-1.55675530E+01 1.77614476E+00 2.74587580E-02 2.56563392E-06 3 -1.84870667E-08 8.37449965E-12 7.58514840E+04 1.68815136E+01 7.75915839E+04 4 N/A C2H5PH3- Ethyl Phosphine protonated anion SIGMA=3 STATWT=1 IA=3.6368 IB=17.3471 IC=19.0416 IC=18.5642 Ir(CH3)=0.5218 ROSYM=3 V(3)=1280. cm-1 Nu=3091,3057,3041,3011,2989,2172,1245,1189,1129,1059,1020,976,933,851,701,594, 345,249,175,[100.6 internal rot] HF298=79.5+/-8. kJ REF=Burcat G3B3 thermal electron Max Lst Sq Error Cp @ 1300 K 0.64%. C2H5PH3- anion T 7/16C 2.H 8.P 1.E 1.G 298.150 6000.000 B 63.05923 1 1.02867625E+01 1.82944273E-02-6.64690745E-06 1.08128572E-09-6.50769393E-14 2 4.61780524E+03-3.15689391E+01 1.07615360E+00 3.17685880E-02 5.15097624E-06 3 -2.81521697E-08 1.31069430E-11 7.83266578E+03 1.91340708E+01 9.56159774E+03 4 4120-02-9 CCN RADICAL SIGMA=1 STATWT=2 B0=0.398 NU=1923,324(2),1051 T0=40.34 SIGMA=1 STATWT=2 B0=0.398 Nu=1923,324(2),1051 T0=21259.20 SIGMA=1 STATWT=4 B0=0.414 Nu=1771,451(2),1242 T0=22413.25 SIGMA=1 STATWT=2 B0=0.405 Nu=1771,445(2),1242 T0=26661.73 SIGMA=1 STATWT=2 B0=0.413 Nu=1859,470(2),1257 REF=Jacox 98 HF298=679.07+/-6.23 kJ REF=ATcT A {HF298=678.32+/-4.3 kJ REF=ATcT C 2011; HF298=604.85+/-20 kJ REF=Gurvich 91; HF298=584.51 REF=JANAF 66} Max Lst Sq Error Cp @ 1300 K 0.34%. CCN Radical ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 B 38.02814 1 5.51786423E+00 1.95500288E-03-7.53385165E-07 1.27744269E-10-7.82860791E-15 2 7.97839404E+04-3.83516102E+00 3.40722586E+00 9.44213617E-03-1.30137091E-05 3 1.06894447E-08-3.68570001E-12 8.03329359E+04 6.78654202E+00 8.16728827E+04 4 N/A C2N+ C-CN Cation SIGMA=1 STATWT=1 B0=0.393884 Nu=2270,1131,180(2) REF=Burcat G3B3 HF298=1721.81+/-6.08 kJ REF=ATcT C 2011 {HF298=1711.+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.29%. C2N+ C-CN H T 8/12C 2.N 1.E -1. 0.G 298.150 6000.000 B 38.02759 1 5.34016048E+00 2.03394263E-03-7.56937413E-07 1.25032963E-10-7.60287394E-15 2 2.05305134E+05-3.04025027E+00 4.81706187E+00 2.13639849E-03 1.20197168E-06 3 -2.18392780E-09 7.63091548E-13 2.05547137E+05 6.82564940E-02 2.07084964E+05 4 N/A C2N- C-CN- SIGMA=1 STATWT=1 B0=0.39468 Nu=1861,1164,574,390 REF=Burcat G3B3 HF298=403.05+/-5.83 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.38% C2N- C-CN- T 7/11C 2.N 1.E 1. 0.G 298.150 6000.000 B 38.02869 1 5.33834740E+00 2.13231101E-03-8.16632513E-07 1.37442450E-10-8.46568289E-15 2 4.65771045E+04-4.92240385E+00 2.88095621E+00 8.92072707E-03-7.97916405E-06 3 3.69578131E-09-7.35297873E-13 4.72835799E+04 7.84109795E+00 4.84754965E+04 4 53590-27-5 CNC RADICAL SIGMA=2 STATWT=2 IB=6.173 NU=1100,157.4,1453,275.9 T0=26.41 SIGMA=2 STATWT=2 IB=6.173 NU=1100,270.4,1453,484.6 REF=Gurvich 91 HF298=675.85+/-5.89 kJ REF=ATcT A {HF298=674.70+/-3.9 kJ REF=ATcT C 2011; HF298=654.94+/-40 kJ REF=Gurvich 91; HF298=472.79 kJ REF=JANAF 70} Max Lst Sq Error Cp @ 1300 K 0.30%. CNC Radical ATcT/AC 2.N 1. 0. 0.G 200.000 6000.000 B 38.02814 1 5.93219820E+00 1.57955995E-03-6.12495852E-07 1.03897382E-10-6.43334740E-15 2 7.92421706E+04-6.60234593E+00 3.98662721E+00 5.23128299E-03-6.00388565E-07 3 -3.37882585E-09 1.75803055E-12 7.98756324E+04 3.89919746E+00 8.12856079E+04 4 78271-45-1 CNC+ CNC Cation SIGMA=2 STATWT=1 B0=0.4575 Nu=2040,1335,165(2) REF=Jensen J. Mol. Spetroc. 129(1),(1988),216 HF298=1623.85+/-6.04 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.34%. C2N+ C=N-C T 8/12C 2.N 1.E -1. 0.G 298.150 6000.000 C 38.02759 1 5.29580484E+00 2.12348324E-03-8.01436533E-07 1.33599115E-10-8.17479699E-15 2 1.93510451E+05-3.55137652E+00 5.37857671E+00-1.87384669E-03 1.00226082E-05 3 -1.01155205E-08 3.33145818E-12 1.93712683E+05-2.95637182E+00 1.95303151E+05 4 439586-06-8 C2N cy *N(CC) Radical SIGMA=2 STATWT=2 IA=1.5906 IB=2.5066 IC=4.0971 Nu=1611,896,658 REF=Burcat G3B3 HF298=725.46+/-5. kJ REF=ATcT C 2011 {HF298=725.42+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.31% C2N N(CC) cy T 8/12C 2.N 1. 0. 0.G 200.000 6000.000 B 38.02814 1 5.31957216E+00 1.68318589E-03-6.50522050E-07 1.10121243E-10-6.80945770E-15 2 8.53725842E+04-2.56453754E+00 3.24444516E+00 4.85727791E-03 2.60431956E-06 3 -8.16719307E-09 3.91669823E-12 8.60603450E+04 8.74664697E+00 8.72522855E+04 4 160727-65-1 C2NO CYANOOXOMETHYL Radical OC*CN T0=0 STATWT=2 SYMNO=1 IAIBIC=183 E-117 NU=2249,1703,909,488,174,233 T0=15500. [above values repeated]. HF298=210.0 +/-10.0 kJ HF0=207.2+/-10.0 kJ REF=Dorofeeva et al JPCRD 30 (2001),475. Max Lst Sq Error Cp @ 1300 K 0.40%. C2NO OC*CN RAD g /01C 2.N 1.O 1. 0.G 200.000 6000.000 B 54.02754 1 6.73206516E+00 3.16535587E-03-1.21983158E-06 2.11386461E-10-1.32957980E-14 2 2.29243121E+04-6.22708465E+00 4.17831827E+00 1.30289906E-02-1.93104852E-05 3 1.71821589E-08-6.20330248E-12 2.35717677E+04 6.48584348E+00 2.52570506E+04 4 749252-54-8 C2NO2 NitroAcetylene Radical *CC-NO2 SIGMA=1 STATWT=2 G3B3 calc failed. 2460-19-5 C2N2 Dicyanogen NC-CN Calculated from original Gurvich 79 tables HF298=309.28+/-1.03 kJ REF=ATcT A {HF298=310.10+/-0.42 kJ REF=ATcT C 2011; HF298=309.1+/-0.8 kJ REF=Gurvich 79} Max Lst Sq Error Cp @ 1300 K 0.40% C2N2 Dicyanogen ATcT/AC 2.N 2. 0. 0.G 200.000 6000.000 A 52.03488 1 6.70549520E+00 3.64271185E-03-1.30939702E-06 2.16421413E-10-1.31193815E-14 2 3.48824335E+04-1.04803146E+01 2.32928126E+00 2.61540993E-02-4.90009889E-05 3 4.61923035E-08-1.64325831E-11 3.56900732E+04 9.86348075E+00 3.71976220E+04 4 37354-81-7 C2N2+ Dicyanogen cation NC-CN+ SIGMA=2 STATWT=2 IB=18.1005 Nu=2309,1939, 916,542,454,229,202 REF=Burcat G3B3 HF298=1606.684+/-0.43 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.37% C2N2+ NC-CN+ H T 9/11C 2.N 2.E -1. 0.G 298.150 6000.000 B 52.03433 1 6.89744290E+00 3.41975279E-03-1.27933116E-06 2.12072960E-10-1.29278320E-14 2 1.90828241E+05-1.07661989E+01 3.64279409E+00 1.60592856E-02-2.27952386E-05 3 1.82537952E-08-5.92362658E-12 1.91606802E+05 5.29830686E+00 1.93238567E+05 4 7800-21-2 C2N2+ Diisocyanogen cation CNNC+ SIGMA=2 STATWT=2 IA=9.7890 IB=14.7996 IC=14.8975 Nu=1757,1718,1005,428,241,217 REF=Burcat G3B3 HF298=1832.17+/-3.4 kJ REF=Ruscic ATcT D 2013 {HF298=1832.58+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.38%. C2N2+ CNNC+ T 3/14C 2.N 2.E -1. 0.G 298.150 6000.000 B 52.03433 1 7.02837839E+00 2.92524455E-03-1.11878228E-06 1.88119738E-10-1.15794263E-14 2 2.17879168E+05-7.68234556E+00 5.04993928E+00 5.90169003E-03 1.30451186E-07 3 -3.67437377E-09 1.60367424E-12 2.18595546E+05 3.26684983E+00 2.20358145E+05 4 N/A N=N-CC- Diazoethenylidene anion SIGMA=1 STATWT=2 IA=0.5887 IB=37.9191 IC=38.5078 Nu=1898.5,1389,738.5,428.5,267.5,176 REF=Burcat G3B3 HF298=532.3 +/-5.8 kJ REF=Ruscic ATcT D 2013 {HF298=515.97+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.33%. N=N-CC- Diazoetyl T 4/16C 2.N 2.E 1. 0.G 298.150 6000.000 B 52.03543 1 7.41862877E+00 2.54351935E-03-9.73484091E-07 1.63774121E-10-1.00848059E-14 2 6.14515133E+04-9.35564956E+00 4.54744153E+00 1.07370597E-02-1.02988848E-05 3 5.47236903E-09-1.31563215E-12 6.22683580E+04 5.50382441E+00 6.40206098E+04 4 83951-85-3 C2N2 Isocyanogen linear? *C=N-CN SIGMA=1 STATWT=1 IB=16.3131 Nu=2404,2139, 965,884,470,223,1? REF=Burcat G3B3 + Jacox Webbook HF298=413.04+/-1.54 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.39%. C2N2 Isocyanogen T 2/12C 2.N 2. 0. 0.G 200.000 6000.000 F 52.03488 1 6.46649365E+00 3.78555679E-03-1.40601100E-06 2.31961539E-10-1.40933704E-14 2 4.73797350E+04-3.46539789E+00 3.79225700E+00 1.28464481E-02-1.49556179E-05 3 1.06206280E-08-3.23980757E-12 4.80880378E+04 1.00650264E+01 4.96770104E+04 4 133415-63-1 C2N2+ Isocyanogen cation CNCN+ SIGMA=1 STATWT=2 IA=5.2816 IB=16.3283 IC=16.3811 Nu=2048,1812,1002,415.5,405,178 REF=Burcat G3B3 HE298=1660.3+/-1.7 kJ REF=Ruscic ATcT D 2013 {HF298=1657.72+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.39%. CNCN+ Isocyanog T 3/14C 2.N 2.E -1. 0.G 298.150 6000.000 B 52.03433 1 6.69552362E+00 3.19749430E-03-1.21026686E-06 2.02147063E-10-1.23864127E-14 2 1.97328557E+05-5.53209011E+00 4.53522746E+00 8.80155123E-03-7.36611610E-06 3 4.10510550E-09-1.20325638E-12 1.98001209E+05 5.86130615E+00 1.99687053E+05 4 N/A C2N2 Isocyanogen anion CNCN- SIGMA=1 STATWT=2 IA=0.3521 IB=15.9721 IC=16.3242 Nu=2166.6,1534,890,507.5,328,114 REF=Burcat G3B3 HF298=381.4+/-2.9 kJ REF=Ruscic ATcT D 2013 {HF298=379.55+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.36%. CNCN- Isocyanoge T 3/14C 2.N 2.E 1. 0.G 298.150 6000.000 B 52.03543 1 6.94616703E+00 2.95374398E-03-1.11786400E-06 1.86708579E-10-1.14405580E-14 2 4.34422448E+04-7.79098482E+00 4.36244069E+00 1.03480943E-02-9.89457202E-06 3 5.65013352E-09-1.50878148E-12 4.41879772E+04 5.60396169E+00 4.58716148E+04 4 592-04-1 C2N2Hg Mercury DiCyanogen SIGMA=2 STATWT=1 IA=19.7329 IB=50.3096 IC=70.4252 Nu=2470,2467,358,330,325,284,281,278,69.4 REF=MOPAC PM3 HF298=-372.4+/-9.4 kJ REF=Estim of Webbook 2010 Max Lst Sq Error Cp @ 1300 K 0.29% C2N2Hg (CN)2Hg T10/10C 2.N 2.HG 1. 0.G 200.000 6000.000 F 252.62488 1 9.40308167E+00 3.23546278E-03-1.16875850E-06 1.89237718E-10-1.13471594E-14 2 -4.77569394E+04-1.35032605E+01 4.39103077E+00 3.64692796E-02-8.11855906E-05 3 8.22233460E-08-3.02503893E-11-4.71502382E+04 8.10841753E+00-4.47891698E+04 4 628-86-4 Hg(CNO)2 Mercury Fulminat SIGMA=2 STATWT=1 IA=0.7730 IB=160.0698 IC=160.5257 Nu=2519,2408,1599,1477,566.5,565,498,484,394,352,286,268,207.5,180,65.1 HF298=94.860 kcal REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 400 & 1300 K 0.42% Hg(CNO)2 Fulminat T10/10HG 1.C 2.N 2.O 2.G 200.000 6000.000 F 284.62368 1 1.28478827E+01 5.79819666E-03-2.16001672E-06 3.57133261E-10-2.17332705E-14 2 4.33158723E+04-3.30649767E+01 2.90402098E+00 5.71106802E-02-1.10740733E-04 3 1.05062360E-07-3.75148655E-11 4.51193841E+04 1.30742018E+01 4.77351329E+04 4 88466-66-4 C2(NO2)2 DiNitroAcethylene NO2-CC-NO2 SIGMA=2 STATWT=1 IA=12.8841 IB=95.4463 IC=95.4591 Ir=3.2220 ROSYM=2 [V(3)=1753 cm-1 (5.04 kcal) REF=Burcat JPCRD, 28 (1999),63-130] One Rotor Only. Nu=2334,1644(2),1380,1378,1072,867,748(2),697, 602(2),366,272(2),101(2) HF298=349.05 kJ HF0=356.25 kJ REF=Burcat G3B3 calc {HF298=152 kJ est REF=THERGAS} Max Lst Sq Error Cp @ 1300 K 0.42% C2(NO2)2 A 1/05C 2.N 2.O 4. 0.G 200.000 6000.000 B 116.03248 1 1.49179250E+01 6.67809195E-03-2.60703718E-06 4.39898434E-10-2.70718721E-14 2 3.63490468E+04-4.64070026E+01 3.67763481E+00 3.74702265E-02-3.06683850E-05 3 7.87653935E-09 1.04579070E-12 3.94733196E+04 1.17296150E+01 4.19803471E+04 4 13223-78-4 C2(NO2)4 TetraNitroEthylene SIGMA=4 STATWT=1 IA=87.6957 IB=115.3279 IC=177.3303 (Ir=5.84 ROSYM=2 V3=1763 cm-1)x4 Nu=1713,1707,1696,1684,1672, 1410,1392,1355,1346,1138,987,953,866,805,802,769,755,726,678,608,550,541,424, 406,346,250,242,208,188.6,157,153.4,109.5 *** HF298=N/A *** {HF298=20.58 kcal REF=MOPAC 2000 PM3} Max Lst Sq Error Cp @ 1300 K 0.47%. C2(NO2)4 NO HF A 6/05C 2.N 4.O 8. 0.G 200.000 6000.000 B 208.04356 1 2.93745614E+01 9.52232507E-03-4.15475512E-06 7.43640117E-10-4.73972776E-14 2 -1.11737134E+04-1.18329714E+02 5.73270594E+00 6.71446931E-02-3.79861174E-05 3 -1.32109381E-08 1.37580306E-11-4.33836220E+03 5.47592016E+00 N/A 4 148781-71-9 C2N6O3 FTDO explosive [1,2,5] Oxadiazolo[3,4-e][1,2,3,4]tetrazine,5,7-dioxide (5,6(3'4'furazano)-1,2,3,4-tetrazine-1,3-dioxide SIGMA=1 STATWT=1 IA=41.4166 IB=71.2124 IC=112.629 Nu=1656,1619,1568,1511,1466,1354,1238,1167,1039,945,929, 894,861,747,740,695,642,616,592,553,477,404,365,332,216,176,111 REF=Burcat B3LYP/6-31G(d) HF298=158.+/-4. kcal REF=Kiselev et al Comb. Explo. Shock Wave 43(5),(2007),562 Max Lst Sq Error Cp @ 1300 K 0.53%. C2N6O3 FTDO exploT10/15C 2.N 6.O 3. 0.G 200.000 6000.000 B 156.06004 1 1.95783312E+01 1.15167995E-02-4.46869384E-06 7.58385166E-10-4.69762481E-14 2 7.15198622E+04-7.55310766E+01-1.31532520E-02 6.02394416E-02-3.60224744E-05 3 -6.80735472E-09 9.94138659E-12 7.71617148E+04 2.68811744E+01 7.95082332E+04 4 918-37-6 C2N6O12 HEXANITROETHANE C2(NO2)6 SIGMA=6 IAIBIC=6364500.E-117 [IR(NO2)=5.96]x6 IR(C(NO2)3)=68.4 V(2)-NO2=28 cm-1 V(3)-C(NO2)3=1000 cm-1 NU=1627,1353, 1143,858,375,335,113,1630(2),1268(2),1003(2),665(2),391(4),238(2),103(2),1621, 1333,888,582,376,240,1639(2),1285(2),820(2),633(2),383(2),347(2),155(2),92(2), 642,774 REF= Olga Dorofeeva Unpublished Results 1999 HF298=142.256+/-0.84 kJ REF= Miroshnichenko et al Russ Chem Bull Int Ed 59,(2010),890 {HF298=179. +/-5.9 kJ REF= Pepekin Miroshnichenko, Lebedev, Aspin Rus J. Phys. Chem. Eng. Trans. 42,(1968),1583-1584; HF298=179.0 kJ REF=Keshavarz et al Indian J Eng Mater Sci 13,(2006),542} HF298(liq)=80.333+/-0.42 kJ REF=Miroshnichenko et al ibid. Max Lst Sq Error Cp @ 1300 K 0.64% C2(NO2)6 HexaNit T 4/12C 2.N 6.O 12. 0.G 200.000 6000.000 B 300.05464 1 4.45909925E+01 1.34251175E-02-6.44997624E-06 1.20667563E-09-7.88596878E-14 2 2.86585566E+02-1.89446262E+02 8.62431792E+00 1.21633391E-01-1.40857753E-04 3 8.72738322E-08-2.39798386E-11 1.02151223E+04-4.71546844E+00 1.71093666E+04 4 1031883-92-7 COC Methylidyne 1,1'-oxybbis SIGMA=2 STATWT=1 (singlet) IA=2.0105 IB=2.2624 IC=4.273 Nu=1414,944,942 REF=Burcat G3B3 HF298=725.2+/-1.7 kJ REF=Ruscic ATcT D 2013 {HF298=519.58+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 400 K 0.44%. COC singlet T 4/16C 2.O 1. 0. 0.G 200.000 6000.000 B 40.02080 1 5.25948553E+00 1.76090380E-03-6.84510832E-07 1.16293701E-10-7.20844688E-15 2 8.53031032E+04-3.02266623E+00 3.87909015E+00-2.43068068E-03 2.30850612E-05 3 -3.04283613E-08 1.23398544E-11 8.60228513E+04 5.91435166E+00 8.72210148E+04 4 83483-98-1 COC+ doublet cation SIGMA=2 STATWT=2 IA=1.7320 IB=2.6717 IC=4.4037 Nu=1401,534,347 REF=Burcat G3B3 HF298=1589.1+/-2.3 kJ REF=Ruscic ATcT D 2013 {HF298=1607.4+/-8 kJ REF=Burcat G3B3 Thermal Electron} Max Lst Sq Error Cp @ 1300 K 0.22%. COC+ doublet HF T 4/16C 2.O 1.E -1. 0.G 298.150 6000.000 B 40.02025 1 5.91158038E+00 1.09956875E-03-4.27157908E-07 7.25512431E-11-4.49653228E-15 2 1.89159669E+05-4.79607250E+00 3.66874865E+00 8.42606647E-03-1.00289209E-05 3 6.14582640E-09-1.55967471E-12 1.89732556E+05 6.53561346E+00 1.91123710E+05 4 12071-23-7 C2O CCO Dicarbon Monoxide SIGMA=1 STATWT=3 B0=0.385 NU=1971,379.53(2),1063 T0=5310. SIGMA=1 STATWT=2 B0=0.385 NU=1950,379.53(2),1063 T0=8190. SIGMA=1 STATWT=1 B0=0.385 NU=2010,379.53(2),1063 T0=11651. SIGMA=1 STATWT=6 B0=0.407 Nu=2046,594.75(2),1284 REF=Jacox 98 HF298=378.86+/-1.2 kJ REF=ATcT C 2011 {HF298=291.04+/-12 kJ HF0=287.0 kJ REF=Gurvich 91; HF298=286.6 kJ REF=JANAF; both values were declared erroneous by Newmark JCP 108,(1998),4070 and Williams & Fleming Proc. Comb. Inst 31,(2007), 1109} Max Lst Sq Error Cp @ 1200 K 0.23%. C2O CCO T 8/11C 2.O 1. 0. 0.G 200.000 6000.000 B 40.02080 1 5.42468378E+00 1.85393945E-03-5.17932956E-07 6.77646230E-11-3.53315237E-15 2 4.37161379E+04-3.69608405E+00 2.86278214E+00 1.19701204E-02-1.80851222E-05 3 1.52777730E-08-5.20063163E-12 4.43125964E+04 8.89759099E+00 4.55661248E+04 4 12074-23-1 & 119754-08-4 CCO singlet Dicarbon Monoxide singlet SIGMA=1 STATWT=1 B=03379625 Nu=2042.5,1118,448.4,296.5 REF=Burcat G3B3 HF298(singlet)=457.9+/-1.3 kJ REF=Ruscic ATcT D 2013 {Hf298=453.93+/-8. kJ Burcat G3B3; HF298=286.6 kJ REF=JANAF 1966} Max Lst Sq Error Cp @ 1300 K 0.37%. CCO singlet T 2/14C 2.O 1. 0. 0.G 200.000 6000.000 B 40.02080 1 5.34552033E+00 2.08883708E-03-7.91639041E-07 1.32338757E-10-8.11385722E-15 2 5.32272617E+04-4.33487230E+00 3.05788472E+00 1.06853263E-02-1.56012295E-05 3 1.31996373E-08-4.57467555E-12 5.37996706E+04 7.06173493E+00 5.50723975E+04 4 83483-97-0 CCO+ cation Dicarbon monoxide cation SIGMA=1 STATWT=2 B=0.347597 Nu=2209.7, 671,285,250 REF=Burcat G3B3 HF298=1442.8+/-2.2 kJ REF=Ruscic ATcT D 2013 {HF298=1438.9+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.24%. CCO+ T 2/14C 2.O 1.E -1. 0.G 298.150 6000.000 B 40.02025 1 5.69084509E+00 1.70244794E-03-6.33401546E-07 1.04619459E-10-6.36166106E-15 2 1.71668624E+05-4.60465343E+00 3.75248650E+00 1.04342459E-02-1.71224259E-05 3 1.46712435E-08-4.87740079E-12 1.72069977E+05 4.65998597E+00 1.73527965E+05 4 87191-88-6 CCO- anion Dicarbon Monoxide anion SIGMA=1 STATWT=2 B=0.3796664 Nu=1953, 1187,516,438 REF=Burcat G3B3 HF298=150.08+/-1.35 kJ REF=Ruscic ATcT D {HF298=146.5+/-8. kJ REF=Burcat G3B3; HF298=154.+/-10. kJ REF=Garand et al JCP 129,(2008),074312} Max Lst Sq Error Cp @ 1300 K 0.38%. CCO- T 2/14C 2.O 1.E 1. 0.G 298.150 6000.000 B 40.02135 1 5.26111456E+00 2.19297854E-03-8.36325877E-07 1.40377016E-10-8.63061162E-15 2 1.61853933E+04-3.68583732E+00 2.87459883E+00 9.17549532E-03-9.13760781E-06 3 5.14064052E-09-1.30361323E-12 1.68566752E+04 8.62474467E+00 1.80503722E+04 4 N/A C2O- C=O=C- anion SIGMA=2 STATWT=2 B=0.3796663 Nu=1593,1187,516,438 REF=Burcat G3B3 (results considered doubtful) HF298=547.95+/-2.02 kJ REF=Ruscic ATcT C {HF298=152.7+/-8. kJ REF=Burcat G3B3 ***} Max Lst Sq Error Cp @ 1300 K 0.38%. C2O- C=O=C- T 1/14C 2.O 1.E 1. 0.G 298.150 6000.000 E 40.02135 1 5.26111461E+00 2.19297847E-03-8.36325842E-07 1.40377009E-10-8.63061118E-15 2 6.40378825E+04-4.37898453E+00 2.87459883E+00 9.17549532E-03-9.13760779E-06 3 5.14064050E-09-1.30361322E-12 6.47091644E+04 7.93159775E+00 6.59028614E+04 4 83917-77-5 C2S2 Dicarbon Disulfide S=C=C=S From original TRC(6/01) data to 2000 extrapo- lated using Wilhoit's polynomials to 6000. HF298=376.66 kJ HF0=373.8 kJ Max Lst Sq Error Cp @ 5500 K 0.40% C2S2 g 6/01C 2.S 2. 0. 0.G 200.000 6000.000 D 88.15340 1 7.55839728E+00 3.57346918E-03-1.44439554E-06 2.47666128E-10-1.53533628E-14 2 4.26904697E+04-1.15835580E+01 2.93494482E+00 2.52355574E-02-4.45369876E-05 3 4.04727658E-08-1.41864967E-11 4.36250292E+04 1.03727472E+01 4.53015271E+04 4 C2Si see SiC2 12075-35-3 C3 Singlet STATWT=1 CALCULATED FROM TSIV TABLES 1979 HF0=813.077+/-8. kJ REF=Karton Martin Mol Phys 107,(2009),977 {HF298=823.63+/-1. kJ REF=ATcT C 2011; HF298=839.96 kJ HF0=831. kJ REF=Gurvich 79; HF298=832.6+/-12.5 kJ REF=Van Orden & Saykally Chem. Rev 98,(1998), 2313; HF0=805.2+/-8 REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.66%. C3 singlet T04/09C 3. 0. 0. 0.G 200.000 6000.000 B 36.03210 1 4.80363533E+00 2.14513832E-03-1.07293374E-06 2.60738413E-10-2.01634398E-14 2 9.72408769E+04 3.89374482E-01 5.43290497E+00-4.46759757E-03 1.49323279E-05 3 -1.47954918E-08 5.01427143E-12 9.73400585E+04-1.58722640E+00 9.88663633E+04 4 N/A C3+ linear SIGMA=2 STATWT=1 IB=4.031 Nu=5583,1235.3,178(2) REF=CCCBDB NIST 2014 HF298=1988.9+/-3. kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 6000 K 0.09%. C3+ linear HF2 T12/14C 3.E -1. 0. 0.G 298.150 6000.000 B 36.03155 1 5.68816867E+00 6.63167995E-04-6.23943112E-08-5.71349227E-12 9.06731010E-16 2 2.37405137E+05-5.93324048E+00 4.79969148E+00 2.25798073E-03 7.64283219E-07 3 -2.96815809E-09 1.43033825E-12 2.37675373E+05-1.17388535E+00 2.39208324E+05 4 500574-36-7 C3- Cyclo anion SIGMA=6 STATWT=2 IA=1.6930 IB=2.3921 IC=4.0851 Nu=1559,935,769 HF298=663.5+/-8 kJ Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.36%. C3- Cyclo anion T12/14C 3.E 1. 0. 0.G 298.150 6000.000 B 36.03265 1 5.24576555E+00 1.76341648E-03-6.82903637E-07 1.15746531E-10-7.16313941E-15 2 7.79232938E+04-3.44948829E+00 2.76231532E+00 7.24094742E-03-2.96110499E-06 3 -2.16382317E-09 1.55652720E-12 7.86845334E+04 9.73608185E+00 7.98002528E+04 4 N/A C3Br2 1,3-Dibromoallene biradical BrC*=C=CBr* SIGMA=2 STATWT=1 IA=4.1793 IB=206.7524 IC=210.9316 Nu=2126,1211,604,573,551,395,227,175,75.59 HF298=146.16 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K 0.31%. C3Br2 BrC*=C=CBr T 3/08C 3.BR 2. 0. 0.G 200.000 6000.000 B 195.84010 1 1.01638968E+01 2.77667962E-03-1.05896957E-06 1.77781236E-10-1.09325783E-14 2 7.01089996E+04-1.90666656E+01 3.30785244E+00 3.36404102E-02-5.89516167E-05 3 5.13273304E-08-1.72755208E-11 7.14962581E+04 1.36421017E+01 7.35501479E+04 4 N/A (Positive ion has CAS # 26103-19-5) C3Br3 TriBromoAllenyl Radical Br2C=C=C*Br SIGMA=1 STATWT=2 IA=67.7340 IB=258.8045 IC=326.5385 Nu=2128,1298,787,614,552,518,290,260,229.9,149,106, 56,53 HF298=107.53 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K 0.29% C3Br3 TribromoAl T06/07C 3.BR 3. 0. 0.G 200.000 6000.000 B 275.74410 1 1.27776056E+01 3.17065847E-03-1.21289917E-06 2.04022493E-10-1.25630625E-14 2 4.98061682E+04-2.72462128E+01 4.44060622E+00 4.02240313E-02-6.97675821E-05 3 6.00874964E-08-2.00577275E-11 5.15062066E+04 1.26178402E+01 5.41108881E+04 4 N/A C3Br3 1,2,3-TriBromoCycloPropene-1-yl Radical SIGMA=2 STATWT=2 IA=130.6645 IB=136.5555 IC=263.4822 Nu=1774,1206,992,563,537,518,426.5(2),257,103,72.19, 67.4 HF298=126.48 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K 0.31%. C3Br3 1,2,3 Trib T07/07C 3.BR 3. 0. 0.G 200.000 6000.000 B 275.74410 1 1.28738387E+01 3.14753638E-03-1.22045952E-06 2.07058253E-10-1.28235862E-14 2 5.92270144E+04-2.44086154E+01 3.78077921E+00 4.06542529E-02-6.59705840E-05 3 5.39200032E-08-1.73893011E-11 6.11971498E+04 1.97121645E+01 6.36468439E+04 4 18669-56-2 C3Br4 PerBromoAllene Br2C=C=CBr2 SIGMA=4 STATWT=1 IA=135.5012 IB=356.7890 IC=356.8082 Nu=2047,1327,748(2),511,497(2),324(2),253,183.8,114.5,56.35(2),50 HF298=75.62 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K 0.28%. C3Br4 PerbromoAl T06/07C 3.BR 4. 0. 0.G 200.000 6000.000 B 355.64810 1 1.55724531E+01 3.40305682E-03-1.30886129E-06 2.20929768E-10-1.36362827E-14 2 3.28405665E+04-4.01093035E+01 5.07977591E+00 5.10555796E-02-9.07965123E-05 3 7.90758670E-08-2.65407681E-11 3.49278913E+04 9.80964904E+00 3.80532443E+04 4 N/A C3Cl2 biradical C*(Cl)=C=C*(Cl) SIGMA=2 STATWT=1 IA=2.8783 IB=88,0657 IC=90.9457 Nu=2155,1231,721,645,415(2),185,171.6,94.92 HF298=519.875+/-8. kJ REF=Burcat G3B3 calc {HF298=540.1 kJ REF=Burcat Catoire's method; HF298=387.43+/-250. kJ REF=Thergas approx; HF298=636.38 kJ REF=Thergas} Max Lst Sq Error Cp @ 1300 K 0.30%. ClC*=C=CCl* HF T 1/08C 3.CL 2. 0. 0.G 200.000 6000.000 B 106.93750 1 1.00836954E+01 2.84925956E-03-1.08525650E-06 1.82040943E-10-1.11880232E-14 2 5.91016113E+04-2.05779316E+01 3.81527369E+00 2.97273166E-02-4.94946088E-05 3 4.17595300E-08-1.37889601E-11 6.04286374E+04 9.63469062E+00 6.25261804E+04 4 153723-30-9 C3Cl2 Cyclo (-CCl=C=CCl-) SIGMA=2 STATWT=1 IA=8.1861 IB=55.1878 IC=63.374 Nu=1799,1293,1082,676,541,522,438,269,159 HF298=105.448+/-2 kcal REF=Burcat G3B3 {HF298=214.26+/-120. kJ REF+Thergas approx; HF298=336.48 kJ REF=Therm} Cp + S Estimated by Therm and extrapolated using Max Lst Sq Error Cp @ 1300 K 0.38%. C3Cl2 Cyclo -CLC T 6/16C 3.CL 2. 0. 0.G 200.000 6000.000 B 106.93750 1 9.72568015E+00 3.28370950E-03-1.27018735E-06 2.15154313E-10-1.33104563E-14 2 4.95860263E+04-2.09740009E+01 2.43558751E+00 3.01858075E-02-4.29733017E-05 3 3.20469522E-08-9.75399931E-12 5.13162964E+04 1.51582071E+01 5.30631910E+04 4 N/A (6262-69-5 for the C3Cl3+ ion) C3Cl3 1,2,3-TrichloroCycloPropen-1-yl SIGMA=3 STATWT=2 IA=53.7161 IB=55.2114 IC=106.3053 Nu=1809,1227,1040,674,612,565,560,466,374,150,119,113.4 HF298=95.228 kcal REF=Burcat G3B3 calc. Max Lst Sq Error Cp @ 1200 K 0.33%. C3Cl3 1,2,3-tric T07/07C 3.CL 3. 0. 0.G 200.000 6000.000 B 142.39020 1 1.25058656E+01 3.51976800E-03-1.36521471E-06 2.31662484E-10-1.43493212E-14 2 4.35219413E+04-3.16727000E+01 2.60760333E+00 4.21844819E-02-6.38673214E-05 3 4.88743916E-08-1.49214234E-11 4.57426148E+04 1.68009386E+01 4.79203167E+04 4 N/A C3Cl3 TriChloroAllenyl Rad. Cl2-C=C=CCl* SIGMA=1 STATWT=2 IA=25.2203 IB=110.1465 IC=135.3403 Nu=2152,1326,891,757,500,428,385,277,249,178,82.5,53.5 HF298=74.401 kcal REF=Burcat G3B3 calc {HF298=88.76 kcal REF=Thergas up to 1000 K. Unreliable above 1000 K.}. Max Lst Sq Error Cp @ 1200 K 0.30 %. C3Cl3 triClallene T01/08C 3.CL 3. 0. 0.G 200.000 6000.000 B 142.39020 1 1.25879625E+01 3.35556135E-03-1.28320856E-06 2.15800351E-10-1.32861533E-14 2 3.31647393E+04-2.87807624E+01 4.42852756E+00 3.85066763E-02-6.47738496E-05 3 5.48501326E-08-1.81486574E-11 3.48806549E+04 1.04992217E+01 3.74400748E+04 4 N/A C3Cl3O* Trichloroallenoxy radical Cl2C=C=CCl(O*) SIGMA=1 STATWT=2 IA=34.9580 IB=108.5492 IC=141.9813 Nu=1814,1699,1059,846,699,653,613,491,457,351,276,217, 127,80.4,9.51 HF298=22.842 kcal. REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1200 K 0.34 %. Cl2C=C=CCL(O*) T 4/08C 3.CL 3.O 1. 0.G 200.000 6000.000 B 158.38960 1 1.46069591E+01 4.39743404E-03-1.69924735E-06 2.87655254E-10-1.77886860E-14 2 6.36756884E+03-3.80070852E+01 3.35205841E+00 4.95004976E-02-7.73725353E-05 3 6.15742524E-08-1.94792608E-11 8.86601215E+03 1.69090969E+01 1.14944751E+04 4 18608-30-5 C3Cl4 PerChloroAllene Cl2C=C=Cl2 SIGMA=4 STATWT=1 IA=50.1588 IB=148.8058 IC=148.8062 Nu=2059,1353,853(2),646,563.4(2),424,396.6(2),308,200.9,85.(3) HF298=32.29 kcal REF=Burcat G3B3 calc {HF298=30.6 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1200K 0.31% C3Cl4 PerchloroA T05/07C 3.CL 4. 0. 0.G 200.000 6000.000 B 177.84290 1 1.50526071E+01 3.93519133E-03-1.51722728E-06 2.56499930E-10-1.58484619E-14 2 1.10578082E+04-4.34084639E+01 2.89988671E+00 5.62602747E-02-9.46435481E-05 3 7.87158839E-08-2.55212747E-11 1.35763330E+04 1.50008598E+01 1.62488661E+04 4 1070-74-2 C3D4 Propyne-d4 CD3CCD SIGMA=3 STATWT=1 IA=1.0487 IB=IC=12.5118 Nu=2731,2300(2),2188,2089,1150,1085(2),864(2),851,463(2),311.5(2) REF=Burcat G3B3 HF0=42.935 kcal from HF0=45.811 of C3H4 Max Lst Sq Error Cp @ 1300 K .6% C3D4 Propyne d4 T12/15C 3.D 4. 0. 0.G 200.000 6000.000 B 44.08851 1 8.13961916E+00 1.01659274E-02-3.77011277E-06 6.21417037E-10-3.77331005E-14 2 1.74083754E+04-1.93764012E+01 1.82094767E+00 2.73013433E-02-2.15864327E-05 3 9.12430948E-09-1.54105001E-12 1.92730526E+04 1.35857109E+01 2.08560162E+04 4 6111-63-3 C3D4 CYCLOPROPENE-D4 STATWT=1. SIGMA=2. IA=3.861 IB=4.9423 IC=7.826 NU=2435,2142,1548,1147,1023,639,749,640,2313,885,863(2),637,2262,424 HF298=63.0 kcal REF=BURCAT(1982) MAX LST SQ ERROR CP @ 1300 K 0.61 % C3D4 Cyclopropen T11/09C 3.D 4. 0. 0.G 200.000 6000.000 B 44.08851 1 8.59810183E+00 9.91579102E-03-3.71969042E-06 6.17742529E-10-3.77056185E-14 2 2.79428599E+04-2.29962523E+01 1.15899506E-01 3.04749081E-02-1.66248896E-05 3 -3.03795042E-09 4.44627174E-12 3.04643645E+04 2.15877781E+01 3.17026499E+04 4 1517-52-8 C3D6 CYCLOPROPANE-D6 STATWT=1. SIGMA=6 IA=IB=6.0672 IC=8.75747 NU=2236, 1274,956,800,870,2336,614,2211(2),1072(2),855(2),717(2),2329(2),940(2),528(2) REF=DUNCAN & BURNS J Mol Spectr 30,(1969),253 HF298=32.85 KJ. REF= C3H6 MAX LST SQ ERROR @ 200 K 0.84 % . C3D6 Cyclopropan T11/09C 3.D 6. 0. 0.G 200.000 6000.000 B 48.11671 1 1.02482013E+01 1.40698915E-02-5.27968485E-06 8.76989997E-10-5.35365583E-14 2 -8.44386896E+02-3.47480602E+01-1.18500731E+00 3.61683427E-02-2.53516885E-06 3 -2.83414756E-08 1.57551705E-11 2.76763246E+03 2.65463496E+01 3.95092435E+03 4 666-52-4 C3D6O Acetone-D6 CD3C(O)CD3 SIGMA=2 STATWT=1 IA=9.9654 IB=13.1795 IC=21.0728 [Ir(CD3)=0.52061 ROSYM=3 V(3)=280. cm-1]x2 REF=Burcat G3B3 Nu=2264(2),2227,2219,2123(2),1732,1242,1080,1050,1035(2),1021,1004,960,887,724, 689,669,475,405,321,[79,75 int rot] REF=Shimanouchi Webbook HF298=-63.256+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.66%. C3D6O Acetone-D6 T 5/16C 3.D 6.O 1. 0.G 200.000 6000.000 C 64.11611 1 1.13886679E+01 1.49824461E-02-5.64293779E-06 9.39529666E-10-5.74448920E-14 2 -3.70284571E+04-3.48686038E+01 3.55461776E+00 1.73038456E-02 3.48849166E-05 3 -5.90131714E-08 2.48800524E-11-3.38637157E+04 1.04116300E+01-3.18314734E+04 4 144087-36-5 C3F Radical SIGMA=1 STATWT=2 IA=0.4623 IB=18.3231 Ic=18.7854 Nu=1989, 1481,984,528,207.6,201.3 HF298=564.96+/-8. kJ HF0=559.052 kJ REF=Burcat G3B3 calc {HF298=565.68 kJ HF0=559.32 kJ REF=Bauschlicher & Ricca JPC A 104,(2000), 4581.} Max Lst Sq Error Cp @ 1300 K 0.39%. C3F Radical CC A 7/05C 3.F 1. 0. 0.G 200.000 6000.000 B 55.03050 1 7.03171830E+00 2.90941364E-03-1.10990795E-06 1.86328934E-10-1.14568532E-14 2 6.54694442E+04-8.15279504E+00 4.38610072E+00 1.00099976E-02-9.11997924E-06 3 5.33167678E-09-1.60169978E-12 6.62665052E+04 5.70938026E+00 6.79483400E+04 4 268566-74-1 C3F3 PerfluoroPropargyl Radical FC=C=CF2 SIGMA=1 STATWT=2 IA=7.8325 IB=50.2709 IC=57.3421 Nu=2046,1588,1305,1110,792,563,519,488,400,338,161,105 HF298=-32.13 kcal REF Burcat B3LYP calc {HF298=-31.94 kcal HF0=-32.32 kcal REF=Bauschlicher Ricca JPC A 104 (2000),4581} Max Lst Sq Error Cp @ 1300 K 0.43%. C3F3 A12/04C 3.F 3. 0. 0.G 200.000 6000.000 B 93.02731 1 1.12378484E+01 4.72022510E-03-1.81319626E-06 3.05774873E-10-1.88599788E-14 2 -2.02557682E+04-2.73469146E+01 2.76396544E+00 3.57836163E-02-5.06266174E-05 3 3.86565828E-08-1.21457550E-11-1.82047635E+04 1.47800354E+01-1.61668418E+04 4 207602-05-9 C3F3 PerfluoroPropynyl radical CF3CC* SIGMA=3 STATWT=2 IA=14.9388 IB=27.3321 IC=27.3330 Nu=2284,1246,1202(2),814,569(2),537,408(2),120.5(2) HF298=-18.90 kcal HF0=-79.61 kJ REF=Burcat G3B3 calc. {HF298=-108.49 HF0=-108.16+/-4.4 kJ REF=Zhang JOC 63,(1998),3591 CBS-4 method} Max Lst Sq Error Cp @ 1300 0.39% C3F3 PerfluoroP A 3/05C 3.F 3. 0. 0.G 200.000 6000.000 B 93.02731 1 1.13343476E+01 4.59574371E-03-1.75919317E-06 2.96031787E-10-1.82334031E-14 2 -1.36485761E+04-2.95107171E+01 2.43391095E+00 3.54454173E-02-4.51718459E-05 3 2.97572187E-08-8.01600457E-12-1.14678345E+04 1.50070211E+01-9.51079498E+03 4 461-68-7 C3F4 PerfluoroAllene F2C=C=CF2 SIGMA=2 STATWT=1 IA=14.7610 IB=67.9178 IC=67.9238 Nu=2151,1600,1279(2),1058,736,628(2),573,551(2),389,152,90(2) HF298=-553.71 kJ HF0=-551.95 kJ REF=Burcat G3B3 calc {HF298=-132.34 kcal REF=Bauschlicher & Ricca JPC A 104 (2000),4581} Max Lst Sq Error Cp @ 1300 K 0.42% C3F4 PerfluoroA A12/04C 3.F 4. 0. 0.G 200.000 6000.000 B 112.02571 1 1.31232153E+01 5.83382768E-03-2.24315688E-06 3.78529136E-10-2.33580739E-14 2 -7.14789913E+04-3.76087467E+01 2.39178498E+00 4.14799223E-02-4.99529342E-05 3 3.11694452E-08-8.01916112E-12-6.87659176E+04 1.64654537E+01-6.65926743E+04 4 116-15-4 C3F6 HEXAFLUORO PROPENE IA=33.2512 IB=67.0866 IC=85.5099 IR=9.6027 ROSYM=3 [V(3)=1595 cm-1 REF=Ruscic & Burcat as in C2F6] NU=1851,1415,1356,1238,1231, 1201,1047,765,651,637,597,550,505,456,368,359,251,237,180,120 HF298=-1157.05 kJ HF0=-1150.95 kJ REF=Burcat G3B3 calc {HF298=-1151.7 kJ REF=Papina Kolesov Golovanova Russ JPC 61,(1987),1168 Exp spectra=NIELSEN CLAASSEN & SMITH JCP,20, (1952),1916;HF298=-268.9 KCAL REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.40%. C3F6 CF2=CF-CF3 A11/04C 3.F 6. 0. 0.G 200.000 6000.000 B 150.02252 1 1.87296098E+01 5.74055067E-03-2.31302367E-06 4.01017749E-10-2.51741915E-14 2 -1.46123551E+05-6.59853551E+01 2.35781302E+00 5.80498289E-02-6.67557556E-05 3 3.68109988E-08-7.92990472E-12-1.41947032E+05 1.68586208E+01-1.39184698E+05 4 3248-60-0 C3F7 RADICAL CF3CF*CF3 SIGMA=18 STATWT=2 IA=38.9352 IB=80.40703 IC=91.12589 NU=1393,1370,1290,1243,1238,1204,1182,969,769,687,684,598,534,522,492,443,335, 311,286.5,241,167,132,50.3,16.8 HF298=-321.91 kcal REF=Melius database 1987 AB1W {HF298=-332.41 kcal REF=Bauchlicher & Ricca JPC A 104,(2000),4581-85} Max Lst Sq Error Cp @ 1300 K 0.40% C3F7 CF3CF*CF3 M T12/99C 3.F 7. 0. 0.G 200.000 6000.000 C 169.02092 1 2.05301132E+01 7.60062764E-03-2.96491015E-06 5.04882378E-10-3.13452721E-14 2 -1.69702083E+05-7.19281430E+01 3.14241614E+00 6.03443070E-02-6.17598017E-05 3 2.79379580E-08-4.02551172E-12-1.65147364E+05 1.66897624E+01-1.62020670E+05 4 76-19-7 C3F8 OCTAFLUOROPROPANE (FC-218) SIGMA=2 STATWT=1 A=0.055 B=0.032 C=0.030 Ir(CF3)=7.498 ROSYM=3 V(3)=1595. cm-1 Nu=1378,1291,1170,775,660,532,374,312, 155,1237,556,344,219,1282,1226,614,454,210,1360,1223,1015,719,526,333,263,78 REF=NIST CCCBDB Benchmark 2013 HF298=-1784.70+/-8.8 kJ REF=Kolesov & Kozina Russ Chem Rev 55,(1986),912 {F298=-1760.12 KJ. REF=DOMALSKI & HEARING JPCRD 22 (1993), p. 1065.} Max Lst Sq Error Cp @ 1300 K 0.41% C3F8 FC-218 T10/13C 3.F 8. 0. 0.G 200.000 6000.000 B 188.01933 1 2.33774960E+01 7.32505755E-03-2.96502990E-06 5.14876577E-10-3.23403531E-14 2 -2.23381239E+05-9.06055418E+01 2.48205931E+00 7.14711532E-02-7.54292550E-05 3 3.48910587E-08-5.19495633E-12-2.17965631E+05 1.56529649E+01-2.14648849E+05 4 53590-28-6 C3H RAD CC-CH T0=0 STATWT=2. SIGMA=1. IA=0.0353 IB=7.5023 IC=7.5376 Nu=3238,1825,1167,467,[72.5,275.5] T0=19187 STATWT=2 IA=0.0353 IB=7.5023 IC=7.5376 Nu=2800,1836,1091,881,460(2) T0=20538. STATWT=2 IA=0.0353 IB=7.5023 IC=7.5376 Nu=2800,1836,1091,784,493(2) HF298=171.94+/-1.9 kcal HF0=170.67 kcal REF=Burcat G3B3 calc; Vibrations from Jacox (Webbook 2005) and G3B3 calc[] {HF0=127.1 kcal REF=Duff & Bauer Los Alamos Rep 2556 1961; SPANGENBERG & BORGER Z.Phys. Chem (Leipzig) 255,(1974),1; HF298=163.5 kcal REF=Estimated from C2H C4H and C6H by Kiefer et al Comb. Sci Technol 82,(1992),101 *** Note Duff & Bauer expect SIGMA=4 and Spangenberg gives SIGMA=3 for HCC-C linear configuration} MAX LST SQ ERROR Cp @ 1300K 0.3%. C3H Radical HCCC A 7/05C 3.H 1. 0. 0.G 200.000 6000.000 B 37.04004 1 6.14184491E+00 3.39661013E-03-1.21915444E-06 1.97782838E-10-1.18312807E-14 2 8.44225753E+04-6.44480148E+00 3.34917187E+00 1.65822626E-02-2.77115653E-05 3 2.51382364E-08-8.85285352E-12 8.49863168E+04 6.80362439E+00 8.65225703E+04 4 N/A C3HBr2* 1,3-DibromoAllenyl Radical BrHC=C=C*Br SIGMA=1 STATWT=2 IA=5.0829 IB=211.9806 IC=217.0635 Nu=3251,2120,1299,1194,693,566,556,440,436.262,172, 75.01 HF298=100.39 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.33%. C3HBr2* Radical T02/08C 3.H 1.BR 2. 0.G 200.000 6000.000 B 196.84804 1 1.05206434E+01 4.97123335E-03-1.81045440E-06 2.95093947E-10-1.77880068E-14 2 4.68151450E+04-2.01458045E+01 2.71123904E+00 3.86578392E-02-6.23209171E-05 3 5.18401944E-08-1.69296272E-11 4.84474934E+04 1.74145349E+01 5.05179211E+04 4 N/A C3HBr2* 1,1-DibromoAllenyl Radical Br2C=C=C*H SIGMA=1 STATWT=2 IA=35.4494 IB=67.8454 IC=103.2948 Nu=3486,2054,1204,795,625,458,451,392,376.178,164, 132. HF298=97.04 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.26 C3HBr2* 1,1-RadicaT02/08C 3.H 1.BR 2. 0.G 200.000 6000.000 B 196.84804 1 1.12263133E+01 4.19017982E-03-1.49485122E-06 2.40421349E-10-1.43619816E-14 2 4.50245988E+04-2.33204033E+01 2.82156892E+00 4.42975471E-02-7.89597871E-05 3 6.92627879E-08-2.32744155E-11 4.65937239E+04 1.61701729E+01 4.88321452E+04 4 N/A C3HBr2O* 1,3-DibromoAllenoxy Radical BrHC=C=CBr(O*) SIGMA=1 STATWT=2 Ia=24.3327 IB=178.6799 Ic=193.6023 Nu=3219,1862,1703,1180,982,722,629,571, 542,399,341,290,140.7,48.59,15.61 HF298=46.64 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.35% C3HBr2O* Radica T07/08C 3.H 1.BR 2.O 1.G 200.000 6000.000 B 212.84744 1 1.26973672E+01 5.84180451E-03-2.15683631E-06 3.54755689E-10-2.15188715E-14 2 1.89436080E+04-2.77394211E+01 3.46029101E+00 4.25935534E-02-6.35923425E-05 3 5.00254585E-08-1.57713882E-11 2.10156099E+04 1.74146111E+01 2.34700253E+04 4 N/A C3HBr2O* 1,1-DibromoAllenoxy Radical Br2C=C=CH(O*) SIGMA=1 STATWT=2 IA=70.2967 IB=77.3871 IC=144.4591 Nu=2996,1866,1533,1414,1007,944,662,656, 394,340.5,321,166.5,137.6,112.7,42.84 HF298=57.13 kcal REF=Burcat G3B3 calc Max Lst sq error Cp @ 1300 K 0.38%. C3HBr2O* Radica T03/08C 3.H 1.BR 2.O 1.G 200.000 6000.000 B 212.84744 1 1.25022756E+01 6.12224585E-03-2.28218505E-06 3.77619342E-10-2.29959864E-14 2 2.42472616E+04-2.78986223E+01 5.22277798E+00 3.06178726E-02-3.69504316E-05 3 2.50476577E-08-7.24091692E-12 2.61111026E+04 8.80599634E+00 2.87487681E+04 4 17746-36-0 C3HBr3 TriBromoAllene HBrC=C=CBr2 SIGMA=1 STATWT=1 IA=72.2493 IB=225.1097 IC=288.6832 Nu=3226,2053,1323,1185,786,747,668,494,455,398.5,276,200,169,72.93, 56.19 HF298=67.91 kcal REF=Burcat G3B3 calc. {HF298=54.4 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.31% C3HBr3 TriBromo T06/07C 3.H 1.BR 3. 0.G 200.000 6000.000 B 276.75204 1 1.31407448E+01 5.38801220E-03-1.97950228E-06 3.24545259E-10-1.96433758E-14 2 2.95674908E+04-3.06291072E+01 3.83137355E+00 4.32357726E-02-6.57286763E-05 3 5.16210482E-08-1.61053615E-11 3.15957244E+04 1.46271729E+01 3.41734438E+04 4 N/A C3HCl2 DiChloroAllenyl Rad SIGMA=1 STATWT=2 IA=3.6098 IB=90.1470 IC=93.73 Nu=3247,2141,1342,1226,798,658,516,442,339,274,103,54.27 HF298=78.48 kcal REF=Burcat G3B3 {HF298=92.6 kcal REF=THERGAS {NoNIST}} Max Lst Sq Error Cp @ 1300 K 0.33 % C3HCl2* Radical T02/08C 3.H 1.CL 2. 0.G 200.000 6000.000 B 107.94544 1 1.03875921E+01 5.09665596E-03-1.85704852E-06 3.02771651E-10-1.82537668E-14 2 3.58215658E+04-2.04692375E+01 3.59526673E+00 3.23935874E-02-4.79316734E-05 3 3.78028277E-08-1.19482910E-11 3.73346272E+04 1.26733558E+01 3.94919407E+04 4 N/A C3HCl2 1,1-DiChloroAllenyl Rad Cl2C=C=C*H SIGMA=1 STATWT=2 IA=25.2093 IB=28.7116 IC=53.9208 Nu=3485,2063,1223,902,657,528,518,455,345,283,199,161 HF298=74.48 kcal REF=Burcat G3B3 {HF298=92.6 kcal REF=THERGAS {NoNIST}} Max Lst Sq Error Cp @ 1300 K 0.29 % C3HCl2* Radical T02/08C 3.H 1.CL 2. 0.G 200.000 6000.000 B 107.94544 1 1.09739356E+01 4.44710027E-03-1.59510551E-06 2.57496681E-10-1.54222418E-14 2 3.36887053E+04-2.49689732E+01 2.00434345E+00 4.56328379E-02-7.85723356E-05 3 6.71701021E-08-2.21669431E-11 3.54266582E+04 1.75273302E+01 3.74805837E+04 4 N/A C3HCl2O* DiChloroAlleneOxy Radical HClC=C=CCl(O*) SIGMA=1 STATWT=2 IA=16.9334 IB=84.0357 IC=93.3978 Nu=3204,1856,1685,1251,1014,760,710,636,578,469,437,342, 160,54.24,36.72 HF298=104.79 kJ/mol REF=Burcat G3B3 calc {HF298=95.8 kJ REF=THERM alkoxy rad dissoc=368.2 kJ HF298=71.48 kJ REF=Catoire Meth} Max Lst Sq Error Cp @ 1300 K 0.37%. ClHC=C=CCl(O*) T 7/08C 3.H 1.CL 2.O 1.G 200.000 6000.000 B 123.94484 1 1.23941504E+01 6.15882078E-03-2.28222585E-06 3.76277113E-10-2.28616302E-14 2 8.09192711E+03-2.96799301E+01 2.87459127E+00 4.15061203E-02-5.67132585E-05 3 4.10466276E-08-1.20899198E-11 1.03273381E+04 1.74070529E+01 1.26035646E+04 4 N/A C3HCl2O* 1,1-DiChloroAlleneOxy Radical Cl2C=C=CH(O*) SIGMA=1 STATWT=2 IA=26.9461 IB=60.7423 IC=84.6043 Nu=3000,1864,1520,1415,1028,946,799,677,476, 423,409,263,149,117,54.83 HF298=36.228+/-2. kcal REF=Burcat G3B3 calc. Max Lst Sq Error Cp @ 1300 K 0.4%. Cl2C=C=CH(O*) 1 T 3/08C 3.H 1.CL 2.O 1.G 200.000 6000.000 B 123.94484 1 1.22512414E+01 6.38152303E-03-2.38425931E-06 3.95105135E-10-2.40860479E-14 2 1.37315525E+04-2.97221153E+01 4.09812502E+00 3.31193046E-02-3.81659130E-05 3 2.38747129E-08-6.30670531E-12 1.58296179E+04 1.14947815E+01 1.82305334E+04 4 20170-70-1 C3HCl3 TriChloroAllene Cl-CH=C=CCl2 SIGMA=1 STATWT=1 IA=28.3174 IB=98.9083 IC=120.8720 Nu=3217,2065,1362,1222,854,821,762,592,519,493,383,265,236,105.4, 88.04 HF298=35.58 kcal REF=Burcat G3B3 calc {HF298=31.2 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.34% C3HCL3 TriChlor T05/07C 3.H 1.CL 3. 0.G 200.000 6000.000 B 143.39814 1 1.26850305E+01 5.85275907E-03-2.16094436E-06 3.55450987E-10-2.15622968E-14 2 1.33326275E+04-3.27480570E+01 2.61999714E+00 4.42900191E-02-6.23186585E-05 3 4.53978870E-08-1.32785108E-11 1.56223829E+04 1.67204192E+01 1.79049522E+04 4 431-89-0 C3HF7 2-HEPTAFLUORO-PROPANE CF3-CHF-CF3 (FC-227ea) SIGMA=2 STATWT=1 IA=38.9667 IB=78.08525 IC=88.49144 NU=2966,1428,1392,1324,1296,1280,1242,1224,1150,1131, 896,853,725,669,593,535,519,502,442,335,314,283,232,214,152,89.7.26.9 HF298=-374.00 KJ REF=Melius Database 1987 AB1V {HF298=-374.47 kcal REF=Zhang JOC 63,(1998),3590-94} Max Lst Sq Error Cp @ 1300 K 0.44%. C3F7H FC227EA T12/99C 3.H 1.F 7. 0.G 200.000 6000.000 C 170.02886 1 2.03195617E+01 1.04618873E-02-3.99351610E-06 6.70976809E-10-4.12886922E-14 2 -1.96070480E+05-7.39087817E+01 3.19381844E+00 5.64358210E-02-4.24435538E-05 3 6.01422805E-09 4.21730731E-12-1.91302556E+05 1.47970140E+01-1.88203033E+05 4 1070-71-9 C3HN CYANO-ACETYLENE HCC-CN SIGMA=1 STATWT=1 IB=18.4925 Nu=3489,2385,2186, 911,651(2),573.5(2),260(2) HF298=368.414 kJ HF0=367.225 kJ REF=Burcat G3B3 calc {HF298=84.6 kcal REF=ESTIMATED BY MACKIE & COLKET 22nd COMBUST SYMP 1990; HF298=84.0 kcal REF=Knight Freeman McEwan Int.J Mass. Spect.Ion Phys. 67,(1985), 317; HF298=90.7 kcal NIST 94} Max Lst Sq Error Cp @ 1300 K 0.34% C3HN Cyano-Acety A 2/05C 3.H 1.N 1. 0.G 200.000 6000.000 B 51.04678 1 7.44515032E+00 5.27107604E-03-1.86735278E-06 2.98683734E-10-1.77665376E-14 2 4.16450237E+04-1.46187448E+01 5.87779106E-01 3.84323486E-02-6.61566501E-05 3 5.72555769E-08-1.89892637E-11 4.29066005E+04 1.74909167E+01 4.43097371E+04 4 16165-40-5 C3H2 CYCLOPROPENYLIDENE SINGLET (CHCH)C SIGMA=2 STATWT=1 Ia=2.4356 Ib=2.6074 Ic=5.0428 REF=B3LYP/6-31G(d) Nu=788,887,[898,979],1063,1277,[1588,3080,3114] REF=Webbook NIST2000 +[]Vereecken, et al JCP 108,(1998),1068 HF298=496.14+/-.47 kJ REF=Ruscic ATcT F 2015 {HF298=114 kcal REF= Kiefer et.al. JPC 101,(1997), 4057; HF298=121.63+/-6.3 kcal REF=Melius 1988 P60V; HF298=136 kcal REF=PM3 RHF calculation} Max Lst Sq Error Cp @ 200 K 0.82% C3H2 CycloPropp T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1 5.69351603E+00 6.53911808E-03-2.35940987E-06 3.82093333E-10-2.29261572E-14 2 5.72315986E+04-6.88429031E+00 3.18224780E+00-3.40806945E-04 3.95339013E-05 3 -5.49720766E-08 2.28291259E-11 5.84865244E+04 9.13458246E+00 5.96715862E+04 4 N/A C3H2- CycloPropenylDiene anion C(CH-CH)- SIGMA=2 STATWT=2 IA=2.3496 IB=3.0501 IC=5.2167 Nu=3047,2750,1512,1278,1015,944,884,528,561 REF=Burcat G3B3 HF298=537.6+/-2.2 kJ thermal electron REF=Ruscic ATcT F 2015 {HF298=538.4+/-8. kJ thermal electron REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.50% C3H2- anion Cyc T 6/16C 3.H 2.E 1. 0.G 298.150 6000.000 B 38.04853 1 6.14472580E+00 6.23455377E-03-2.27210038E-06 3.70352443E-10-2.23201326E-14 2 6.21448625E+04-8.20676184E+00 7.88401216E-01 2.18844936E-02-1.91862603E-05 3 8.08664276E-09-1.11806570E-12 6.36043471E+04 1.93023974E+01 6.46580496E+04 4 60731-10-4 or 117992-80-0 C3H2 RAD PROPADIENYLIDENE H2C*-CC*. SIGMA=1 STATWT=1 Ia=0.3304 Ib=8.2074 Ic=8.5282 REF=Burcat B3LYP/6-31G(d) Nu=3116,3030,1409,1320,956, 913,615,437,344 REF=Kiefer et.al. JPC 101, (1997), 4057 HF298=555.64+/-043 kJ REF=Ruscic ATcT F 2015 (HF298=155.6 kcal triplete; Singlete = 127.5 kcal REF=Kiefer et.al. JPC 101, (1997), 4057 + Vereecken et al, JCP 108,(1998),1068 avg adition for triplet; HF298=160.7 kcal.REF=Melius Database 1988 A69D} Max Lst Sq Error Cp @ 6000 K 0.38% C3H2 H2C*-CC* T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1 6.67324582E+00 5.57729100E-03-1.99180291E-06 3.20289423E-10-1.91216473E-14 2 6.42843566E+04-1.03146324E+01 2.43417310E+00 1.73013088E-02-1.18294142E-05 3 1.02757825E-09 1.62625574E-12 6.54347265E+04 1.15155251E+01 6.68277505E+04 4 67152-18-5 C3H2(3) RAD *HC=C=CH* PROP-2-VINYLIDENE TRIPLET SIGMA=2 STATWT=2 Ia=0.075 Ib=8.2828 Ic=8.3057 {HF298=129.39 kcal} REF=Melius 1988 A69K Nu=[3318],3265,1621,[1238,434],401,[337],246,[209] REF=Webbook NIST2000 +[]Vereecken, et al JCP 108,(1998),1068 HF298=180.5 kcal REF=Kiefer et. al. JPC 101, (1997),4057 2-propargyl=87.71 kcal +92.8 kcal Vereecken et.al Max Lst Sq Error Cp @ 6000 K 0.38% C3H2 HC*=C=C*H (3)S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04888 1 7.47247827E+00 4.57765160E-03-1.56482125E-06 2.43991965E-10-1.42462924E-14 2 8.83321441E+04-1.27113314E+01 3.74356467E+00 2.51955211E-02-4.62608277E-05 3 4.34360520E-08-1.53992558E-11 8.89297787E+04 4.22612394E+00 9.08356403E+04 4 2008-19-7 C3H2(1) RAD HCC-CH** PROP-2-VINYLIDENE SINGLET SIGMA=1 STATWT=1 Ia=0.15205 Ib=8.0709 Ic=8.22298 {HF298=141.43+/-2.67 kcal} REF=Melius Database 1988 A69G Nu=3120,3115,1769,1195,936,784,436,319,285 HF298=195.5+/-10 kcal REF=Vereecken, et al JCP 108,(1998),1068 15 kcal above triplet Max Lst Sq Error Cp @ 6000 K 0.36% C3H2 HCC-CH (1) S 4/01C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04888 1 6.74647935E+00 5.43300689E-03-1.92072371E-06 3.06675624E-10-1.82157001E-14 2 9.59157420E+04-1.02270830E+01 2.87526884E+00 1.99235624E-02-2.41971222E-05 3 1.66378231E-08-4.69230977E-12 9.68191728E+04 8.88674315E+00 9.83788582E+04 4 82906-05-6 C3H2+ Propargylenide trans cation HC=C=CH+ SIGMA=2 STATWT=2 IA=1.9215 IB=IC=8.2382 Nu=3349,3344,1953,1315,916,456,444,302,266 REF=Burcat G3B3 HF298=1419.6+/-1.2 kJ REF=Ruscic ATcT F 2015 {HF298=1411.7+/-8. kJ REF=Burcat G3B3 Thermal Electron}. Max Lst Sq Error Cp @ 6000 K 0.30%. C3H2+ Propargyle T 6/16C 3.H 2.E -1. 0.G 298.150 6000.000 B 38.04743 1 6.75406281E+00 5.21340939E-03-1.79294200E-06 2.80826337E-10-1.64528197E-14 2 1.68367954E+05-8.36460261E+00 3.60620679E+00 1.87298148E-02-2.53861265E-05 3 1.94492610E-08-5.96025233E-12 1.69018654E+05 6.75667495E+00 1.70737662E+05 4 82906-05-6 C3H2- Propargylenide trans anion HC=C=CH- SIGMA=2 STATWT=2 IA=0.2326 IB=8.1356 IC=8.3441 Nu=3098,3094,1727,1182,801,635,506,402,351 REF=Burcat G3B3 HF298=432.36+/-0.98 kJ REF=Ruscic ATcT F 2015 {HF298=434.26+/-8. kJ REF=Burcat G3B3 Thermal electron} Max Lst Sq Error Cp @ 6000 K 0.35%. C3H2- Propargyle T 6/16C 3.H 2.E 1. 0.G 298.150 6000.000 B 38.04853 1 6.90688679E+00 5.29746432E-03-1.87375378E-06 2.99284583E-10-1.77814446E-14 2 4.94914162E+04-1.12142648E+01 1.93182744E+00 2.61158323E-02-3.73700458E-05 3 2.86433927E-08-8.70890618E-12 5.05415868E+04 1.28067509E+01 5.20006591E+04 4 67152-18-5 C3H2(1) cis Propynylidene singlete HCCCH cis SIGMA=2 STATWT=1 IA=0.2007 IB=7.9647 IC=8.1655 Nu=3250,3234,1840,1242,974,818,453,331,304 REF=Burcat G3B3 HF298=599.6+/-1.5 kJ REF=Ruscic ATcT F 2015 {HF298=595.26+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.35%. C3H2 cis HCCCH T 6/16C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04798 1 6.58116820E+00 5.49385714E-03-1.92309346E-06 3.05002210E-10-1.80314731E-14 2 6.97066904E+04-9.98818749E+00 2.84183774E+00 1.93147250E-02-2.27041872E-05 3 1.51236123E-08-4.13708531E-12 7.05817764E+04 8.50209796E+00 7.21148931E+04 4 904813-26-9 C3H2Br2 1,3 DiBromoAllene HBrC=C=CBrH SIGMA=2 STATWT=1 IA=9.0017 IB=185.7310 IC=190.9167 Nu=3228.7(2),2058,1323,1221,1144,845,726,676,665,460,406.5,228, 174.5,65.77 HF298=59.78 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.36%. C3H2BR2 1,3 Dib T06/07C 3.H 2.BR 2. 0.G 200.000 6000.000 B 197.85598 1 1.06977448E+01 7.38187465E-03-2.65309084E-06 4.28609852E-10-2.56762591E-14 2 2.60836688E+04-2.32167143E+01 2.81962796E+00 3.36504926E-02-3.62801358E-05 3 1.96202684E-08-3.98079099E-12 2.80295999E+04 1.63398525E+01 3.00822923E+04 4 763924-20-5 C3H2Cl* ChloroAllenyl Radical Cl-CH=C=CH* SIGMA=1 STATWT=2 IA=2.2841 IB=28.2841 Ic=30.5238 Nu=3486,3249,2050,1314,1132,791,638,527,503,403,340,194 HF298=78.433 kcal REF=Burcat G3B3 calc {HF298=97.1 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.32%. C3H2Cl Radical T05/07C 3.H 2.CL 1. 0.G 200.000 6000.000 B 73.50068 1 8.79339584E+00 6.16620068E-03-2.15998684E-06 3.42903826E-10-2.02911924E-14 2 3.62804692E+04-1.68646760E+01 1.44785633E+00 3.80091682E-02-5.84384413E-05 3 4.69334326E-08-1.48297935E-11 3.77782780E+04 1.83449724E+01 3.94687927E+04 4 83682-32-0 C3H2Cl2 1,3 Dichloroallenyl trans? Cl-CH=C=CCl-H SIGMA=2 STATWT=1 IA=6.4104 IB=80.7967 IC=83.8775 Nu=3221.6(2),2067,1364,1274,1165,866,770,761,754,539, 469,279,189,100.6 HF298=38.585 kcal REF=Burcat G3B3 calc {HF298=31.8 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.38% C3H2CL2 1,2 Dic T05/07C 3.H 2.CL 2. 0.G 200.000 6000.000 B 108.95338 1 1.03331198E+01 7.75152916E-03-2.79678347E-06 4.53008968E-10-2.71876983E-14 2 1.54593515E+04-2.42610808E+01 2.59184869E+00 3.07038429E-02-2.61040807E-05 3 8.06653577E-09 4.55540100E-13 1.74936375E+04 1.52565360E+01 1.94166151E+04 4 N/A C3HCl2OH 1,3-DichloroAllene-1-ol ClHC=C=CCl-OH SIGMA=1 STATWT=1 IA=16.6376 IB=67.6171 IC=98.9746 Ir=0.1405 ROSYM=1 V(3)=279.8 cm-1 Nu=3741,3211,2088, 1487,1296,1243,1052,827,734,676,559,509,442,349,254,159,108.5 HF298=-4.954 kJ HF0=+0.493 kJ REF=Burcat G3B3 calc {NoNIST NoThergas} Max Lst Sq Error Cp @ 1300 K 0.34%. C3HCL2OH T05/07C 3.H 2.CL 2.O 1.G 200.000 6000.000 B 124.95278 1 1.24073623E+01 7.97731621E-03-2.84599398E-06 4.57801976E-10-2.73525067E-14 2 -5.20298535E+03-3.15881511E+01 3.15709608E+00 3.99226464E-02-4.67895625E-05 3 2.89518465E-08-7.27289255E-12-2.95193121E+03 1.46502483E+01-5.95808532E+02 4 207602-02-6 C3H2F3 1,1,1-Trifluoro-2-propylene-3-yl CF3-CH=CH* SIGMA=1 STATWT=2 IA=15.3778 IB=27.8501 IC=28.3454 Ir=2.398804 ROSYM=3 V(3)=1133 cm-1 Nu=3285,3106,1711,1306,1296,1188,1175,903,854,780,718,619,541,520,430,330,251 HF298=-376.895 kJ HF0=-369.47 kJ REF=Burcat.G3B3 calculat. {HF298=90.96 kcal REF=Liu et al J. Org. Chem 63,(1998),3590}. Max Lst Sq Error Cp @ 6000 K 0.36% C3H2F3 CF3-CH=C A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 B 95.04319 1 1.27774168E+01 7.93163451E-03-2.88750413E-06 4.67651599E-10-2.80481227E-14 2 -5.02306417E+04-3.79660841E+01 6.81987133E-01 4.69264463E-02-4.86400872E-05 3 2.20469507E-08-2.75414626E-12-4.72313621E+04 2.29560885E+01-4.53297573E+04 4 207602-03-7 C3H2F3 TrifluoroAllyl Radical CF3-C*=CH2 SIGMA=3 STATWT=2 IA=15.1017 IB=29.4580 IC=29.6337 Ir=2.055274 ROSYM=3 V(3)=1133. cm-1 Nu=3203,3103, 1777,1437,1239,1203,1174,1016,932,805,636,595,545,479,415,324,198 HF298=-89.613+/-1.9 kcal HF0=-87.91 kcal REF=Burcat G3B3 calc {HF298=-90.22 kcal REF=Liu et al J. Org. Chem 63,(1998),3590}. Max Lst Sq Error Cp @ 1300 K 0.38% C3H2F3 CF3C*=CH2 A10/04C 3.H 2.F 3. 0.G 200.000 6000.000 B 95.04319 1 1.25859962E+01 8.12317961E-03-2.95982852E-06 4.80631726E-10-2.89086264E-14 2 -4.99277916E+04-3.65971752E+01 1.34293581E+00 4.37082126E-02-4.41291023E-05 3 1.98066011E-08-2.52757681E-12-4.70859152E+04 2.02494155E+01-4.50947551E+04 4 754-12-1 C3H2F4 2,3,3,3-TetraFluoro-1-propene CH2=CF-CF3 (HFO-1234yf) SIGMA=2 STATWT=1 IA=22.8858 IB=34.6316 IC=28.1975 Ir=4.12557 ROSYM=3 V(3)=1133. cm-1 (as in C3H2F3) Nu=3307,3213,1774,1440,1394,1237,1207,1176,968,915,792,760,677, 610,570,488,,413,365,232,228 HF298=-194.374+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.40% C3H2F4 2,3,3,3- T 1/10C 3.H 2.F 4. 0.G 200.000 6000.000 B 114.04159 1 1.43109945E+01 9.44785369E-03-3.52268169E-06 5.79391979E-10-3.50621207E-14 2 -1.03384074E+05-4.69130460E+01 1.00153498E+00 4.98007666E-02-4.61878165E-05 3 1.64791672E-08-3.13155879E-13-9.99486839E+04 2.07746963E+01-9.78122362E+04 4 203455-97-4 C3H2N CYANO-ETHYLENE RADICAL HC*=CH-CN SIGMA=1 STATWT=2 IA=1.2735 IB=16.6759 IC=17.9494 Ir=0.0028296 V(3)=0. ROSYM=1 Nu=3280,3087,2352,1661,1274,1018,835, 801,701,557,374 HF298=442.855 kJ HF0=445.486 kJ REF=Burcat G3B3 calc {HF298=97. kcal REF= MACKIE & COLKET 22nd COMBUST SYMP. 1990} Max Lst Sq Error Cp @ 6000 0.43% C3H2N CH=CHCN A12/04C 3.H 2.N 1. 0.G 200.000 6000.000 B 52.05472 1 6.99670220E+00 7.50618110E-03-2.68300369E-06 4.31684490E-10-2.57821318E-14 2 5.04796219E+04-1.01552187E+01 2.15324611E+00 2.06638717E-02-1.33975241E-05 3 7.77214839E-10 2.02897347E-12 5.18184058E+04 1.48728946E+01 5.32629680E+04 4 5213-49-0 C3H2N4O4 1,3-Imidazole-2,4-dinitro SIGMA=1 STATWT=1 IA=26.3082 IB=128.6032 IC=154.9114 [Ir(NO2)=5.96 ROSYM=2 V(3)=800. cm-1]x2 Nu=3624,3326,1664,1659, 1564,1542,1453,1428,1398,1384,1313,1195,1109,1021,998,842,839,826,760,749,688, 647,609.4(2),519,495,349,281,277,146.7(2) REF=Burcat B3LYP/6-31G(d) HF298=28.9 +/-3 kcal REF=Osmont Catoire et al C&F 151,(2007),263 supplement Max Lst Sq Error Cp @ 1300 K 0.53%. C3H2N4O4 ImidazoleT 7/14C 3.H 2.N 4.O 4.G 200.000 6000.000 B 158.07254 1 1.99086215E+01 1.51849722E-02-5.81733013E-06 9.75630972E-10-5.98626458E-14 2 6.38460044E+03-7.27848950E+01 2.23954339E+00 5.72594462E-02-2.96674963E-05 3 -9.60604241E-09 9.96658101E-12 1.16066265E+04 2.01399950E+01 1.45429616E+04 4 2932-78-7 C3H3 Propargyl Rad *CH2-CCH STATWT=2. SIGMA=2. IA=.29055 IB=8.8826 IC=9.16487 NU=3264,3081,2990,1912,1390,1007,930,607,585,449,364,331 REF=Kumaran et.al. Israel J. Chem, 36,(1996),223 HF298=351.506+/-0.5 kJ REF=ATcT C 2011 {HF298=331.8 kJ REF=TRC 4/98; HF298=346. kJ REF=TSANG, Int. J. Chem. Kinet 10 (1978),687} Max Lst Sq Error Cp @ 1700 K 0.13% C3H3 Propargyl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1 7.14221719E+00 7.61902211E-03-2.67460030E-06 4.24914904E-10-2.51475443E-14 2 3.95709594E+04-1.25848690E+01 1.35110873E+00 3.27411291E-02-4.73827407E-05 3 3.76310220E-08-1.18541128E-11 4.07679941E+04 1.52058598E+01 4.22762135E+04 4 21540-27-2 CH2CCH+ Propargyl Radical Cation *CH2-CCH+ SIGMA=1 STATWT=1 IA=0.3241 IB=8.9686 IC=9.2853 REF=B3LYP/6-31G(d) Nu=3237,3004,2080,1445,1120,1111,858, 607,3100,449,364,331 REF=Jacox Webbook HF298=1194.25+/-0.47 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.43 C3H3+ Propargyl T 7/14C 3.H 3.E -1. 0.G 298.150 6000.000 B 39.05537 1 6.53692307E+00 8.18501375E-03-2.88413266E-06 4.59392185E-10-2.72379381E-14 2 1.41067534E+05-1.01646822E+01 2.03504329E+00 2.49892888E-02-2.90704802E-05 3 2.01081492E-08-5.79204271E-12 1.42136831E+05 1.21137159E+01 1.43634441E+05 4 89342-91-6 C3H3 Propynyl CH3-CC* Compiled from TRC 4/98 Tables by B.McBride. HF298=528.35 +/-1. kJ REF=ATcT C 2011 {HF298=450. kJ REF=TRC 4/98} Max Lst Sq Error Cp @ 1400 K 0.73% C3H3 1-propynl T 7/11C 3.H 3. 0. 0.G 200.000 6000.000 C 39.05592 1 5.07601725E+00 9.54327408E-03-3.41355348E-06 5.52182339E-10-3.31245505E-14 2 6.13160707E+04-2.15967259E+00 4.44068226E+00 5.31924738E-04 2.99752229E-05 3 -3.79521360E-08 1.47291017E-11 6.20011226E+04 3.69024341E+00 6.35455367E+04 4 36147-87-2 C3H3- Propynyl radical anion CH3CC*- SIGMA=1 STATWT=1 IA=0.5181 IB=IC=9.1949 Nu=2898.5(2),2893,2087,1513.7(2),1442,1065.5(2),929,331.8(2) REF=Burcat G3B3 HF298=251.585+/-0.71 kJ REF=ATcT C 2011 {HF298=258.37+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K o.63%. C3H3- CH3CC*- T 9/11C 3.H 3.E 1. 0.G 298.150 6000.000 B 39.05647 1 5.00962285E+00 9.91354926E-03-3.59115171E-06 5.82800826E-10-3.50105475E-14 2 2.79671768E+04-1.76912877E+00 3.70093689E+00 5.94619716E-03 1.41300610E-05 3 -1.85780553E-08 6.68067094E-12 2.87995456E+04 7.08573098E+00 3.02585480E+04 4 6401-87-2 C3H3 Allenyl Radical CH2=C=CH* SIGMA=1 STATWT=2 IA=0.2894 IB=8.8243 IC=9.1137 REF=Burcat G3B3 Nu=3308,[3253],3028,1935,1440,1062,1017(2),687, 620(2),484 REF=Jacox Webbook 2009 + [] G3B3 HF298=348.43+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.44% C3H3 allenyl T06/09C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1 6.32980309E+00 8.34146204E-03-2.93568490E-06 4.67354593E-10-2.77041642E-14 2 3.92839304E+04-8.87103848E+00 1.31886167E+00 2.13679507E-02-1.10465018E-05 3 -3.52008462E-09 4.05500469E-12 4.06655512E+04 1.70807075E+01 4.19058711E+04 4 12542-67-5 C3H3+ Propargyl/Allenyl cation [CH2=C=CH]+ STATWT=1 SIGMA=1 A0=9.503976 B0=0.3208786 C0=0.31039872 Nu=[3139,3113,2080,1465,1183,1106],1047,[910],898, 604,335,306 REF=Burcat G3B3 [] Jacox, Webbook 2009 HF298=281+/-2 kcal REF=Burgers et al JACS 106,(1984),521 assuming stationary Electron convention, therefore HF298=287.2 kcal in thermal Electron convention. Max Lst Sq Error Cp @ 1300 K 0.49%. C3H3+ propenyl T04/09C 3.H 3.E -1. 0.G 298.150 6000.000 C 39.05537 1 7.32007334E+00 7.81719634E-03-2.83178925E-06 4.59797967E-10-2.76383338E-14 2 1.41520820E+05-1.62677634E+01 1.54909604E+00 2.33306917E-02-1.70273620E-05 3 4.66367517E-09 2.21539202E-13 1.43166102E+05 1.37174397E+01 1.44523826E+05 4 64066-06-4 C3H3- Allenyl anion [CH2=C=CH*]- SIGMA=1 STATWT=1 IA=0.4163 IB=8.8574 IC=9.0129 Nu=3104,3064,3005,1947,1490,1129,1053,879,835,512.5,440,406 REF=Burcat G3B3 HF298=255.995+/-0.73 kJ REF=ATcT C 2011 {HF298=254.94+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.47%. C3H3- CH2=C=CH*- T12/11C 3.H 3.E 1. 0.G 298.150 6000.000 B 39.05647 1 6.35133362E+00 8.46371203E-03-3.01108876E-06 4.82811871E-10-2.87624660E-14 2 2.81925063E+04-9.06991842E+00 1.19894001E+00 2.63062288E-02-2.85529356E-05 3 1.82108485E-08-4.90507544E-12 2.94808439E+04 1.67596951E+01 3.07889461E+04 4 28933-84-8 C3H3 Cyclopropenyl Radical *CH(CH=CH) SIGMA=2 STATWT=2 IA=0.2948 IB=2.1717 IC=2.4665 Nu=3305,3260,3061,1681,1254,1047,1015,990,930,877,708,608 HF298=488.064+/-8. kJ REF=Burcat G3B3 {HF298=486.8+/-0.9 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 200 K 0.87% C3H3 Cy-Propenyl T01/09C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1 6.27723528E+00 8.43464859E-03-2.98119131E-06 4.76090304E-10-2.82878393E-14 2 5.59626828E+04-1.13351064E+01 2.17577002E+00 8.16793086E-03 2.90086660E-05 3 -4.87186927E-08 2.15448208E-11 5.75182952E+04 1.22735848E+01 5.87002241E+04 4 19528-44-0 C3H3 Cyclopropenyl Radical CH2(CH=C*) SIGMA=1 STATWT=2 IA=2.2289 IB=3.9588 IC=5.6245 Nu=3352,3153,3079,1780,1541.5,1099,1059,1020,892,778,678,627 REF=Burcat G3B3 HF298=523.964+/-0.85 kJ REF=ATcT C 2011 {HF298=522.94+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 0.69%. C3H3 cycloPropen T10/11C 3.H 3. 0. 0.G 200.000 6000.000 B 39.05592 1 5.92612449E+00 8.76873956E-03-3.10581617E-06 4.96670827E-10-2.95378965E-14 2 6.04112470E+04-6.89606439E+00 2.08920077E+00 1.01086195E-02 2.03244101E-05 3 -3.70403392E-08 1.65742897E-11 6.18316423E+04 1.49148524E+01 6.30180251E+04 4 7747-84-4 C3H3Cl 1-CHLORO,1-PROPYNE Cl-CC-CH3 SIGMA=3 STATWT=1 Ia=0.5250 Ib=Ic=37.9661 No Internal Rotation Nu=3106.7(2),3044,2361,1507(2),1445,1102,1070(2),585, 336(2),191(2) HF298=184.7 kJ HF0=189.55 kJ S298=283.82 J REF=Burcat G3B3 calc {S298=283.96 J REF=STULL WESTRUM & SINKE 1969; HF298=35.2 KCAL REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.49% C3H3Cl 1 Chloro A01/05C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1 7.44950828E+00 1.02120055E-02-3.65216636E-06 5.87697151E-10-3.50986872E-14 2 1.91733144E+04-1.20833043E+01 4.62329724E+00 1.34961392E-02 1.78124553E-06 3 -9.69193752E-09 4.35320141E-12 2.02385699E+04 3.76810011E+00 2.22155061E+04 4 624-65-7 C3H3Cl 3-CHLORO,1-PROPYNE H-CC-CH2Cl SIGMA=1 IA=3.4462 IB=28.0246 IC=30.9424 NU=3494,3149,3099,2247,1500,1311,1209,980,933,704,643,602,454,321, 181 HF298=43.27+/-2. kcal REF=Burcat G3B3 {HF0=40.10 KCAL REF=Kumaran et.al. ISRAEL J. Chem 36,(1996),223} Max Lst Sq Error Cp @ 6000 K 0.41% C3H3Cl CH2CL-CCH T08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1 8.20467119E+00 9.34314543E-03-3.29667634E-06 5.25831776E-10-3.12154785E-14 2 1.84901272E+04-1.54035319E+01 1.89838967E+00 2.84072010E-02-2.35397771E-05 3 8.07352729E-09-9.35843512E-14 2.01376311E+04 1.67159061E+01 2.17741851E+04 4 17336-56-0 C3H3Cl 3-CHLOROCYCLOPROPENE SIGMA=2 STATWT=1 IA=3.9222 IB=21.7717 IC=22.9366 NU=3324,3281,3166,1720,1315,1193,1078,1050,943,901,876,718,578,350,348 HF298=57.413+/-2 kcal REF=Burcat G3B3 {HF0=53.88 kcal REF=Kumaran et.al. ISRAEL J. Chem 36,(1996),223} Max Lst Sq Error Cp @ 200 K 0.55% C3H3Cl 3CLCyPropenT08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1 8.38834895E+00 9.27817207E-03-3.29813123E-06 5.28886992E-10-3.15203754E-14 2 2.53718767E+04-1.88157076E+01 1.78933136E+00 1.97689514E-02 9.10746358E-06 3 -3.15448091E-08 1.57448191E-11 2.74534624E+04 1.68222614E+01 2.88911784E+04 4 3223-70-9 C3H3Cl CHLOROALLENE CHCl=C=CH2 SIGMA=1 IA=2.574 IB=30.024 IC=32.0219 NU=3231,3215,3144,2075,1493,1303,1148,1036,904,851,765,571,511,333,190 HF298=41.9+/-2 kcal REF=Burcat G3B3 {HF0=39.86 kcal REF=Kumaran et.al. ISRAEL J Chem 36,(1996),223 Max Lst Sq Error Cp @ 6000 K 0.44% C3H3Cl CHCl=C=CH2 T08/10C 3.H 3.CL 1. 0.G 200.000 6000.000 B 74.50862 1 8.12464702E+00 9.52645048E-03-3.38842423E-06 5.43419701E-10-3.23833415E-14 2 1.77528222E+04-1.54952187E+01 2.17405917E+00 2.33296313E-02-8.27347499E-06 3 -8.72361210E-09 6.26710622E-12 1.94870299E+04 1.57634687E+01 2.10847783E+04 4 38784-58-6 C3H3F2 1,1 DifluoroAllyl Rad CF2*-CH=CH2 SIGMA=1 STATWT=2 Ia=8.2253 Ib=20.9713 Ic=29.1966 Ir=2.49336 ROSYM=2 (V(3)=4442. cm-1 REF=Nicolaides Borden JACS 114,(1992),8682) Nu=3202,3102,1778,1436,1239,1203,1174,1015,932, 804,636,595,545,479,415,322,195 HF298=-224.44 HF0=-216.93 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.5% C3H3F2 *CF2CH=CH2 T08/10C 3.H 3.F 2. 0.G 200.000 6000.000 B 77.05273 1 1.20299700E+01 9.70691406E-03-3.73228920E-06 6.22509259E-10-3.79752629E-14 2 -3.17724415E+04-3.43106125E+01 1.41349839E+00 4.11613236E-02-3.70006457E-05 3 1.39241732E-08-9.09220611E-13-2.89448894E+04 1.99890677E+01-2.69937735E+04 4 677-21-4 C3H3F3 3,3,3-TriFluoroPropene CF3-CH=CH2 SIGMA=1 STATWT=1 IA=15.6158 IB=28.6947 IC=29.4268 Ir=4.12557 V(3)=1133. cm-1 ROSYM=3 Nu=3270,3209,3184, 1746,1476,1338,1311,1204,1189,1040,1025,990,815,722,631,541,510,428,315,273 HF298=-631.13 +/-6. kJ HF0=-619.512 kJ REF=Burcat G3B3 calc. {exper HF298= -614.2+/-6.7 kJ REF=Kolesov Martinov Skuratov Zh Fiz Khim 41, (1967),913} Max Lst Sq Error Cp @ 6000 K 0.44% C3H3F3 CF3-CH=CH2 A10/04C 3.H 3.F 3. 0.G 200.000 6000.000 B 96.05113 1 1.22166309E+01 1.11177411E-02-4.07566929E-06 6.63454514E-10-3.98729557E-14 2 -8.08780489E+04-3.63340348E+01 1.56834820E+00 3.70715693E-02-1.66534622E-05 3 -1.15669918E-08 9.46282072E-12-7.78570098E+04 1.92579065E+01-7.59072147E+04 4 659-86-9 C3H3I Propargyl-Iodide HCC-CH2I SIGMA=1 STATWT=1 IA=4.2629 IB=50.5553 IC=54.2860 Nu=3335,3008,2958,2130,1423,1160,1116,959,810,640(2),570,364,314,157 REF=Evans & Nyquist Spectrochim. Acta 19,(1963),1153 + Shimanouchi HF0=66.05+/-3 kcal REF=R. Sivaramakrishnan priv com (average of 18 DFT calc) {HF298=62.5 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.42%. C3H3I HCC-CH2I A08/05C 3.H 3.I 1. 0.G 200.000 6000.000 B 165.96039 1 8.77076155E+00 8.97879849E-03-3.19709416E-06 5.13045142E-10-3.05841243E-14 2 2.89209233E+04-1.61953422E+01 1.77065981E+00 3.23171844E-02-3.30028158E-05 3 1.72548900E-08-3.30499156E-12 3.06564929E+04 1.89621093E+01 3.23617735E+04 4 2936-44-9 C3H3I Allenyl-Iodide CH2=C=CHI SIGMA=1 STATWT=1 IA=3.2635 IB=53.3694 IC=56.0567 Nu=3070(2),3004,1425,1178,1076,995,854,807,625,609,485,387,154 REF=Nyquist, Lo, Evans Spectrochim. Acta 20,(1964),619 + Shimanouchi HF0=65.04+/-3 kcal REF=R. Sivaramakrishnan priv com (average of 18 DFT calc) {HF298=65.0 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.45%. C3H3I CH2=C=CHI A08/05C 3.H 3.I 1. 0.G 200.000 6000.000 B 165.96039 1 8.61889065E+00 9.23264155E-03-3.31619693E-06 5.35302881E-10-3.20432212E-14 2 2.82781947E+04-1.61650316E+01 1.56192699E+00 2.90621358E-02-2.07764182E-05 3 2.89078143E-09 2.30016897E-12 3.01851729E+04 2.01151502E+01 3.17658226E+04 4 107-13-1 C3H3N CYANO ETHYLENE (ACRYLONITRILE) H2C=CH-CN SIGMA=1 STATWT=2 IA=1.6625 IB=17.0159 IC=18.6784 Ir=9.9136E-04 ROSYM=1 V(3)=0. Nu=3274,3196,3184,2349, 1696,1463,1332,1119,1008,980,890,713,578,356 HF298=184.037 kJ HF0=190.96 kJ REF=Burcat G3B3 calc {HF298=43.9 KCAL REF=MACKIE & COLKET 22nd COMBUSTION SYMP 1990} Max Lst Sq Error Cp @ 6000 0.50% C3H3N CH2=CHCN A12/04C 3.H 3.N 1. 0.G 200.000 6000.000 B 53.06266 1 6.52096861E+00 1.05028771E-02-3.73734374E-06 5.99498117E-10-3.57283503E-14 2 1.92525453E+04-9.59580896E+00 3.04396646E+00 1.05333467E-02 1.96574996E-05 3 -3.42001077E-08 1.48155667E-11 2.06456740E+04 1.05816246E+01 2.21344883E+04 4 287-24-1 C3H3N Cy azete Cy(-CH=CH-CH=N-) SIGMA=1 STATWT=1 IA=4.5445 IB=6.2531 IC=10.7977 Nu=3262,3226,3161,1661,1647,1283,1191,1111,961,881,874,854,690,634, 491 HF298=110.1495 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.76% C3H3N cy azete T12/14C 3.H 3.N 1. 0.G 200.000 6000.000 B 53.06266 1 7.52011104E+00 1.01772255E-02-3.65071483E-06 5.89007091E-10-3.52526712E-14 2 5.20596563E+04-1.58356079E+01 1.53058146E+00 1.44707244E-02 2.46486215E-05 3 -4.75222668E-08 2.14727156E-11 5.41955491E+04 1.77555288E+01 5.54290641E+04 4 288-42-6 C3H3ON Oxazole (Cyclo) SIGMA=1 STATWT=1 IA=8.3293 IB=8.7018 IC=17.031 Nu=3322,3300,3283,1594,1545,1372.5,1285,1179,1132,1111,1082,928,915,865,827,755, 666,627 HF298=-15.468+/-8. kJ REF=Burcat G3B3 {HF298=-15.5+/-0.54 kJ REF=McKormick & Hamilton JCT 10,(1978),275} Max Lst Sq Error Cp @ 200 K **1.26% C3H3ON (Cy) Oxaz T03/12C 3.H 3.O 1.N 1.G 200.000 6000.000 B 69.06206 1 8.60596823E+00 1.20349057E-02-4.35801120E-06 7.07799057E-10-4.25651193E-14 2 -5.96203575E+03-2.23246073E+01 1.98826511E+00 4.21232641E-03 6.97200623E-05 3 -1.01745392E-07 4.27728353E-11-3.07551637E+03 1.76196226E+01-1.86039201E+03 4 288-14-2 C3H3ON Isoxazole (Cyclo) SIGMA=1 STATWT=1 IA=8.5671 IB=8.7688 IC=17.3359 Nu=3305,3284,3261,1617.5,1478,1415,1259.5,1165,1134,1054,933,919,906,885,865, 785,645.5,606 HF298=81.199+/-8.kJ REF=Burcat G3B3 {HF298=82.0+/-0.6 kJ REF=Steele Chirico et al JCE Data 41,(1995),1269; HF298=78.58+/-0.54 kJ REF=McKormick & Hamilton JCT 10,(1978),275} Max Lst Sq Error Cp @ 200 K **1.29% C3H3ON Isozazole T03/12C 3.H 3.O 1.N 1.G 200.000 6000.000 B 69.06206 1 8.78889204E+00 1.18769275E-02-4.30208879E-06 6.98839266E-10-4.20309398E-14 2 5.61851711E+03-2.32526741E+01 1.73903969E+00 6.41862380E-03 6.52784558E-05 3 -9.81241275E-08 4.17085473E-11 8.55963250E+03 1.86173565E+01 9.76592583E+03 4 288-47-1 C3H3NS Thiazole (Cy) SIGMA=1 STATWT=1 IA=9.9090 IB=15.4642 IC=25.3732 Nu=3284,3249,3238,1547,1460,1370,1278,1164.5,1077,901,887,865,804,745,730,615, 614,472 HF298=36.208+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.88%. C3H3NS Thiazole T03/12C 3.H 3.S 1.N 1.G 200.000 6000.000 B 85.12866 1 9.61586445E+00 1.10866686E-02-4.00459099E-06 6.49279912E-10-3.89984029E-14 2 1.39512544E+04-2.61939450E+01 2.83751674E-01 2.40768553E-02 1.93078905E-05 3 -5.07994568E-08 2.44391829E-11 1.69839945E+04 2.46536125E+01 1.82204690E+04 4 288-16-4 C3H3NS IsoThiazole (Cy) SIGMA=1 STATWT=1 IA=10.2790 IB=14.5746 IC=24.8536 Nu=3269,3242,3206,1566,1449,1360,1284,1103,1066,928,884,879,816,744,737,641, 603,477 HF298=38.177+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.92 NSC3H3 IsoThiazoleT03/12C 3.H 3.S 1.N 1.G 200.000 6000.000 B 85.12866 1 9.62100224E+00 1.11031018E-02-4.01523631E-06 6.51497807E-10-3.91515674E-14 2 1.49307094E+04-2.62983352E+01 3.05979862E-01 2.34260504E-02 2.15918764E-05 3 -5.35546333E-08 2.55519406E-11 1.79818676E+04 2.45919922E+01 1.92113027E+04 4 290-87-9 C3H3N3 1,3,5-Triazine (cy) SIGMA=6 STATWT=1 IA=IB=13.04 IC=26.0788 Nu=3198,3192(2),1612)2),1453(2),1416,1205(2),1196,1158,1038(2),1014,943,760, 692.5(2),353(2) HF298=224.6+/-8. kJ REF=Burcat G3B3 {HF298=225.9+/-0.8 kJ REF=Dorofeeva et al Sruct Chem 22.(2011),1303} Max Lst Sq Error Cp @ 200 K 0.84% C3H3N3 TRIAZINE T05/12C 3.H 3.N 3. 0.G 200.000 6000.000 B 81.07614 1 9.53950788E+00 1.41995160E-02-5.21206357E-06 8.53954515E-10-5.16598709E-14 2 2.23840443E+04-2.85582462E+01 3.07934139E+00 2.22527203E-03 7.77241531E-05 3 -1.07422514E-07 4.37230020E-11 2.55001118E+04 1.17216291E+01 2.70121674E+04 4 72241-20-4 C3H3O ACROLEIN RADICAL CH2=CH-C*=O STATWT=2 SIGMA=1 IA=1.3827 IB=18.0831 IC=19.4658 Ir=1.45434 ROSYM=1 [V(3)=200 cm-1 est] Nu=3263,3177,3139,1904, 1691,1442,1302,1118,1101,1014,1044,894,639,541,307 HF298=88.53 kJ REF=Janoschek Rossi Int J. Chem Kinet. 36 (2004), {HF298=17.3 kcal REF=McMillan & Golden Ann Rev. Phys. Chem 33,(1982),493; HF298=93.6 kJ REF=Mirochkin & Dorofeeva Comp & Theo.Chem 991,(2012),182} Max Lst Sq Error Cp @ 6000 K 0.52% C3H3O CH2=CHC*O A10/04C 3.H 3.O 1. 0.G 200.000 6000.000 B 55.05532 1 6.90703955E+00 1.02341927E-02-3.65649593E-06 5.87914100E-10-3.51359226E-14 2 7.62708561E+03-7.29856114E+00 4.11237192E+00 5.05829116E-03 3.17832265E-05 3 -4.55489258E-08 1.86325507E-11 8.99713585E+03 1.01743843E+01 1.06476509E+04 4 210548-95-1 C3H3O Acrolein Radical *CH2-CH=CO SIGMA=1 STATWT=2 IA=1.6435 IB=18.0834 IC=19.7269 Ir=0.28398 ROSYM=2 V(3)=270 cm-1 Nu=3302,3202,3177,2189,1503, 1401,1186,1108,1014,931,720,643,531,377,300 HF298=93.56 kJ REF=Janoschek Rossi Int. J. Chem Kinet 36 (2004). {HF298=93.43 kJ REF=Elke Goos DLR G3B3 calc} Max Lst Sq Error Cp @ 6000 K 0.45%. C3H3O CH2-CH=C=O A10/04C 3.H 3.O 1. 0.G 200.000 6000.000 B 55.05532 1 7.69322269E+00 9.37928910E-03-3.31475709E-06 5.29225760E-10-3.14360567E-14 2 8.15590313E+03-1.21011994E+01 3.13639619E+00 1.99890906E-02-7.99294937E-06 3 -4.77227085E-09 3.89527783E-12 9.50725768E+03 1.18910245E+01 1.12526174E+04 4 74-99-7 H4C3 PROPYNE STATWT=1. SIGMA=3. IA=.5283 IB=IC=9.8172 NU=3334,2918,2142, 1382,931,3008(2),1452(2),1053(2),633(2),328(2) REF=SHIMANOUCHI HF298=44.319 kcal REF=TRC(API #44). {HF298=185.828+/-0.36 kJ REF=ATcT C} MAX LST SQ ERROR CP @ 1300K 0.59%. H4C3 PROPYNE T 2/90H 4C 3 0 0G 200.000 6000.000 B 40.06476 1 0.60252400E+01 0.11336542E-01-0.40223391E-05 0.64376063E-09-0.38299635E-13 2 0.19620942E+05-0.86043785E+01 0.26803869E+01 0.15799651E-01 0.25070596E-05 3 -0.13657623E-07 0.66154285E-11 0.20802374E+05 0.98769351E+01 0.22302059E+05 4 463-49-0 C3H4 ALLENE STATWT=1. SIGMA=4. IA=.555 IB=IC=9.4389 NU=3015,1443,1073, 865,3007,1957,1398,3086(2),999(2),841(2),355(2) REF SHIMANOUCHI HF298=190.92 kJ REF=TRC(1988). {HF298=190.163+/-0.35.kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 1300K 0.3%. C3H4 ALLENE L 8/89C 3H 4 0 0G 200.000 6000.000 B 40.06476 1 0.63168722E+01 0.11133728E-01-0.39629378E-05 0.63564238E-09-0.37875540E-13 2 0.20117495E+05-0.10995766E+02 0.26130445E+01 0.12122575E-01 0.18539880E-04 3 -0.34525149E-07 0.15335079E-10 0.21541567E+05 0.10226139E+02 0.22962267E+05 4 2781-85-3 C3H4 CYCLOPROPENE STATWT=1 SIGMA=2 IA=2.792 IB=3.846 IC=6.085 NU=3152, 2909,1653,1483,1105,905,996,815,3116,1043,1011,769,2995,1088,569 REF=YUM & EGGERS JPC 83,(1979),501 HF298=283.93+/-0.57 kJ REF=ATcT C 2011 {HF298=277.1 kJ HF0=285.82 kJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15 (1986) 437; HF298=277.19+/-2.46 kJ REF=ATcT A} MAX LST SQ ERROR Cp @ 200 K **1.02%***. C3H4 cyPropene T 7/11C 3.H 4. 0. 0.G 200.000 6000.000 B 40.06386 1 6.28078872E+00 1.12393798E-02-4.01957416E-06 6.46920405E-10-3.86433056E-14 2 3.11629635E+04-1.11420363E+01 2.24666571E+00 5.76237942E-03 4.42080338E-05 3 -6.62906810E-08 2.81824735E-11 3.29498944E+04 1.33451493E+01 3.41487352E+04 4 1204235-98-2 C3H4CL 3-CHLOROPROPENYL-1 (*CH=CH-CH2CL) SIGMA=1 STATWT=2 IA=3.7226 IB=29.1756 IC=30.0056 Ir=2.799 ROSYM=3 [V(3)=1341. cm-1 from Burcat's CH3-CH2CL] Nu=3259,3173,3144,3103,1682,1505,1318,1282,1190,1057,944,884,839,724,634,371,294 HF298=250.253 kJ HF0=259.680 kJ REF=Burcat G3B3 calc. {HF298=56.3 kcal REF=Weismann & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.51%. C3H4Cl Burcat A 1/05C 3.H 4.CL 1. 0.G 200.000 6000.000 B 75.51656 1 8.99997348E+00 1.08934778E-02-3.85998654E-06 6.13698724E-10-3.62944135E-14 2 2.63367200E+04-1.92754080E+01 2.84325299E+00 1.88013644E-02 1.44431707E-05 3 -3.74591048E-08 1.79821858E-11 2.83529496E+04 1.43805597E+01 3.00983952E+04 4 34853-20-8 C3H4CL 1-CHLOROALLYL (CHCL=CH-CH2*) SIGMA=1 STATWT=2 IA=1.8366 IB=32.3206 IC=34.1572 Ir(CH2*)=0.2781 ROSYM=2 V(3)=272 cm-1 est Nu=3270,3237,3180,3175, 1539,1471,1294,1289,1217,1019,990,809,788,662,541,432,264 HF298=137.444 kJ HF0=147.12 kJ REF=Burcat G3B3 calc {HF298=25.6 KCAL. REF=Weisman & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.45%. ClC3H4 Burcat A 2/05C 3.H 4.CL 1. 0.G 200.000 6000.000 B 75.51656 1 8.44848616E+00 1.13179396E-02-3.99885260E-06 6.38428093E-10-3.79250140E-14 2 1.29285877E+04-1.62575139E+01 3.16995308E+00 1.57436972E-02 1.85511623E-05 3 -3.88261489E-08 1.77294125E-11 1.47902471E+04 1.32175604E+01 1.65306675E+04 4 3264-99-1 C3H4N 2-PROPIONITRILE RADICAL CH3-CH*CN STATWT=2 SIGMA=1 IA=2.1315 IB=18.4528 IC=20.0640 Ir(CH3)=0.5065 ROSYM=3 [V(3)=1087 cm-1 REF=East & Radom JCP 106, (1997),6655] Nu=3199,3149,3071,3028,2152,1519,1500,1432,1401,1153,1112,1011, 868,591,575,426,223 HF298=222.71 kJ HF0=232.213 kJ REF=Burcat G3B3 calc. Max Lst Sq Error Cp @ 6000 K 0.49% C3H4N CH3-CH*-CN A01/05C 3.H 4.N 1. 0.G 200.000 6000.000 B 54.07060 1 7.65917674E+00 1.21423335E-02-4.32088899E-06 6.93007104E-10-4.12936689E-14 2 2.34859398E+04-1.34087027E+01 2.90886208E+00 2.10250151E-02-3.11710857E-06 3 -1.06743259E-08 5.98989202E-12 2.50292497E+04 1.22020513E+01 2.67852167E+04 4 288-32-4 C3H4N2 1,3-DIAZOLE, IMIDAZOLE, GLYOXALINE SIGMA=1 STATWT=1 IA=8.6121 IB=8.9620 IC=17.5741 Nu=3653,3296,3268,3263,1576,1520,1451,1382,1293,1172,1157,1106,1082, 944,905,856,800,718,684,645,503 HF298=32.030+/-2. kcal REF=Burcat G3B3 {HF298=128.+/-7.5 - 139.3+/-1.9 kJ REF=NIST 2010 Webbook; HF298=33.69+/-6.7 kcal REF=C. MELIUS DATABASE BACMP22 #38 P1TZ} Max Lst Sq Error Cp @ 200 K ***1.13%*** C3H4N2 Imidogen T08/10C 3.H 4.N 2. 0.G 200.000 6000.000 B 68.07734 1 8.93833146E+00 1.41220031E-02-5.04278663E-06 8.11462589E-10-4.84883608E-14 2 1.17935062E+04-2.45335413E+01 1.46541050E+00 9.95767990E-03 6.26098589E-05 3 -9.62988235E-08 4.10463964E-11 1.48563015E+04 1.95219425E+01 1.61180298E+04 4 288-13-1 C3H4N2 1,2-Pyrazole cy SIGMA=1 STATWT=1 IA=8.708 IB=8.9327 IC=17.6404 Nu=3670,3291,3274,3260,1586,1500,1442,1397,1292,1187,1156,1066,1055,941,922,889, 834,754,693,637,496 HF298=43.136+/-2. kcal REF=Burcat G3B3 {HF298=179.4+/-0.8 kJ REF=Jimenez et al JCT 19,(1987),985; HF298=181.+/-8.8 kJ Bedford J Chem Soc 1962,2927} HF298(s)=105.4+/-0.7 kJ REF=Jimenez ibid Max Lst Sq Error Cp @ 200 K ***1.2% *** 1,2-C3H4N2 PyrazolT12/14C 3.H 4.N 2. 0.G 200.000 6000.000 B 68.07734 1 8.95945969E+00 1.40228130E-02-4.99073660E-06 8.01462949E-10-4.78286499E-14 2 1.73682592E+04-2.46773637E+01 1.63470233E+00 8.06224454E-03 6.79395995E-05 3 -1.02200814E-07 4.33094379E-11 2.04423047E+04 1.89104437E+01 2.17067541E+04 4 97645-24-4 C3H4N4O6 1,3,3-Tri-Nitro-Azetidine SYMNO = 2 STATWT = 1 IA = 60.59091 IB = 147.3316 IC = 169.6545 Ir(NO2) = 5.96 ROSYM =2 V(2)=12.5 kcal/mole 3036,3021,2973,2900,1589(2),1538,1510,1428,1403,1380,1365,1340,1325,1280, 1216,1200,1183,1172,1113,1085,1057(2),906,865(2),843(2),816,761(2),712,662(2), 626(3),601,564(3),480(2),162. REF =Yu, Zhang & Bauer, (THEOCHEM)15,(1998),5846 HF298=26.22 +/- 1. kcal REF=Wilcox, Zhang & Bauer (Theochem)538,(2001),67-72. {HF298= 30.7 kcal REF = Politzer et al J. Molec Struct (THEOCHEM)338,(1995), 249.} Max Lst Sq Error Cp @ 200 K 0.98% 1,3,3 TRI-NITRO- S03/01C 3.H 4.N 4.O 6.G 200.000 6000.000 B 192.08812 1 2.22004023E+01 2.61448557E-02-1.00734632E-05 1.69575778E-09-1.04302158E-13 2 2.69785949E+03-9.72924159E+01-3.22895573E+00 6.02068540E-02 4.89990294E-05 3 -1.24714696E-07 5.86010192E-11 1.12669368E+04 4.22296092E+01 1.31943410E+04 4 107-02-8 C3H4O 2-PROPENAL, ACROLEIN, ACRYLALDEHYDE CH2=CH-CHO SIGMA=1 STATWT=1 IA=1.7491 IB=18.1314 IC=19.8805 Ir=1.61967 ROSYM=1 (V(3)=200 cm-1 est.) REF=Burcat G3B3 Nu=3103,3028,3000,2800,1724,1625,1420,1360,1275,1158,912,564, 327,993,980,959,593,157 REF=Shimanuchi, HF298=-68.065 kJ HF0=-59.554 kJ REF=Burcat G3B3 calc {HF298=-17.8+/- 0.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.55% C3H4O Acrolein T11/10C 3.H 4.O 1. 0.G 200.000 6000.000 B 56.06326 1 8.20654919E+00 1.28492916E-02-4.64285331E-06 7.51738738E-10-4.51298116E-14 2 -1.18838341E+04-1.49881933E+01 4.69868861E+00 4.99965957E-03 4.38587397E-05 3 -6.12883900E-08 2.48508985E-11-1.00875286E+04 7.29812046E+00-8.18629119E+03 4 6004-44-0 C3H4O Methyl Ketene CH3-CH=C=O SIGMA=3 STATWT=1 IA=2.1424 IB=18.8979 IC=20.5149 Nu=3201,3131,3093,3042,2227,1539,1513,1445,1429,1166,1095,1066,909, 646,541,513,211,149 HF298=-66.241+/-8 kJ REF=Burcat G3B3 {HF298=-63.6+/-2.8 kJ REF=Simmie Curran ChemPhysChem 9,(2008),700} Max Lst Sq Error Cp @ 6000 K 0.53%. C3H4O CH3-C=C=O T11/14C 3.H 4.O 1. 0.G 200.000 6000.000 B 56.06326 1 7.20129717E+00 1.30584825E-02-4.66526861E-06 7.50272508E-10-4.47918619E-14 2 -1.12218280E+04-1.27195589E+01 3.80368785E+00 1.20462120E-02 1.94920393E-05 3 -3.26602134E-08 1.36182659E-11-9.75050952E+03 7.40497549E+00-7.96692625E+03 4 79-10-7 C3H4O2 Acrylic Acid CH2=CH-C(O)-OH SIGMA=1 STATWT=1 IA=7.6170 IB=19.8062 IC=27.4232 Ir(-C(O)-OH)=2.4506 ROSYM=1 [V(3)=2575 cm-1 REF=Baaden, Granger & Strich Molec. Phys. 98,(200),329-342] Ir(OH)=0.14576 ROSYM=1 V(3)=1100 cm-1 est. Nu=3692,3268,3213,3178,1831,1715,1464,1380,1306,1180,1084,1031,1001,846, 824,666,622,492,487 HF298=-326.051 kJ HF0=-312.517 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.47%. C3H4O2 CH2=CH-C A01/05C 3.H 4.O 2. 0.G 200.000 6000.000 B 72.06266 1 1.04962923E+01 1.20559957E-02-4.34149310E-06 6.99425892E-10-4.18003976E-14 2 -4.37332461E+04-2.75425657E+01 1.24227207E+00 3.00698605E-02-1.48206586E-06 3 -2.42738150E-08 1.33121686E-11-4.08667843E+04 2.19242842E+01-3.92146683E+04 4 10152-75-7 C3H4S 1-Propyne-3-Thyol HCC-CH2SH SIGMA=1 STATWT=1 IA=3.8103 IB=17.4236 IC=20.7064 No Internal Rotation Nu =3496,3112,3067,2678,2247,1504,1295,1196, 1023,910,894,702,627,601,445,335,195,168 HF298=57.041+/-2 kcal REF=Burcat G3B3 {HF298=56.45 kcal REF=Green, RMG database} Max Lst Sq Error Cp @ 6000 K 0.44%. C3H4S 1-propyne T11/13C 3.H 4.S 1. 0.G 200.000 6000.000 B 72.12986 1 9.13261405E+00 1.11955322E-02-3.96293256E-06 6.33373184E-10-3.76493177E-14 2 2.50188462E+04-2.05253461E+01 2.05379778E+00 3.33236395E-02-2.92828626E-05 3 1.21047997E-08-1.23843695E-12 2.68458864E+04 1.53816301E+01 2.87039818E+04 4 1981-80-2 C3H5 ALLYL RAD SYMMETRIC STABILIZED BY RESONANCE CH2-C*H-CH2 STATWT=2 SIGMA=2 IA=1.52057 IB=8.20036 IC=9.70572 REF=Nicolaides & Borden JACS 114,(1992), 8682 NU=3257(2),3164,3155,3152,1522,1510,1418,1274,1183,1037,1011,931,804,784,558, 532,422 HF298=168.6+/-1.5 kJ REF=Tabor Harding Ichino Stanton JPC A 116,(2012) 7668 {HF298=39.9 kcal REF=Wu & Kern JPC 91 (1987),6291; HF298=40.1+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 0.62%. C3H5 Allyl Symet T 5/14C 3.H 5. 0. 0.G 200.000 6000.000 B 41.07180 1 6.74633155E+00 1.31071760E-02-4.60059113E-06 7.31029510E-10-4.32759674E-14 2 1.71151431E+04-1.25248814E+01 1.65533607E+00 1.63688750E-02 2.10544223E-05 3 -4.24018394E-08 1.92638759E-11 1.89454047E+04 1.61040987E+01 2.02778035E+04 4 15552-77-9 C3H5 TERTIARY NONSYMMETRIC RAD (CH2=C*CH3) STATWT=2. SIGMA=1. IA=1.2558815 IB=10.379297 IC=11.08304 Ir=0.3945E-39 [V3=17.7 kcal. REF=Nicolaides & Borden JACS 114 (1992),8682] ROSYM=3. NU=315,470.8,834.5,836,911.6,1018.8,1090.8, 1356,1390,1435,1448,1507,2830,2888,2902.5,2906.8,2999.7 REF=Ab-Initio Calculat. Karni, Oref & Burcat TAE #643 1989. HF298=56.8 Kcal REF=Wo & Kern JPC 91 (1987),6291 Max Lst Sq Error Cp @ 6000 K 0.61%. T-C3H5 CH3C*=CH2 T 6/96C 3H 5 0 0G 200.000 6000.000 B 41.07270 1 0.61101805E+01 0.14673395E-01-0.53676822E-05 0.86904932E-09-0.51932006E-13 2 0.25532442E+05-0.83555712E+01 0.25544033E+01 0.10986798E-01 0.30174305E-04 3 -0.47253568E-07 0.19771073E-10 0.27150242E+05 0.13207592E+02 0.28582707E+05 4 6067-68-1 C3H5 SECONDARY RAD (CH3-CH=CH*) ALLYL RADICAL SIGMA=1 STATWT=2 IA=1.4621 IB=8.8517 IC=9.7923 Ir=0.4336 ROSYM=3 [V3=705.5 cm-1 REF=East& Radom JCP 106,(1997),6655]. Nu=3258,3141,3091,3042,3033,1705,1514(2),1431,1288,1125,1074, 941,813,807,613,408 HF298=63.464 kcal HF0=66.33 kcal REF=Burcat G3B3 calc. {HF298=62.8 Kcal REF=Wo & Kern JPC 91 (1992),6291} Max Lst Sq Error Cp @ 6000 K 0.59%. C3H5 CH3CH=CH* A12/04C 3.H 5. 0. 0.G 200.000 6000.000 B 41.07180 1 6.05091412E+00 1.34052084E-02-4.73450586E-06 7.55380897E-10-4.48421084E-14 2 2.90860210E+04-6.73692060E+00 3.33277282E+00 1.06102499E-02 2.17559727E-05 3 -3.47145235E-08 1.44476835E-11 3.03404530E+04 9.78922358E+00 3.19361425E+04 4 2417-82-5 C3H5 Cyclopropyl Radical STATWT=2 SIGMA=2 IA=3.5282671 IB=3.97392 IC=6.28245 NU=3042,3007,2994,2938,2933,1469,1432,1196,1150,1098,1080,1063,1044,899,831,764, 756,628 REF=Melius H4 HF298=66.9+/-2.5 REF=McMillen & Golden { HF298=69.29 REF=Melius H4} Max Lst Sq Error Cp @ 200 K **1.25%** @ 6000 K 0.55%. C3H5 Cyclopropyl T02/03C 3.H 5. 0. 0.G 200.000 6000.000 B 41.07180 1 6.62512238E+00 1.36577057E-02-4.90066661E-06 7.90436486E-10-4.72860275E-14 2 3.03239999E+04-1.31845240E+01 2.15143774E+00 3.80171682E-03 6.14538989E-05 3 -8.83383102E-08 3.70565687E-11 3.24689062E+04 1.48309194E+01 3.36651949E+04 4 16136-85-9 C3H5Cl 1-Chloro-1-PrpeneE CHCl=CH-CH3 SIGMA=1 STATWT=1 IA=2.0138 IB=34.8215 IC=36.3150 Ir=0.50042 ROSYM=3. [V(3)=752. cm-1 REF=CH3-C2H3 East & Radom JCP 106,(1997),6655]. Nu=3227,3182,3125,3089,3039,1718,1519,1509,1444,1334,1289, 1125,1076,973,969,801,774,422,261,238 HF298=-8.100 kJ HF0=+4.937 kJ REF=Burcat G3B3 calc {HF298=-12. kJ REF=Benson et al J Chem Thermo 5,(1973),411} Max Lst Sq Error Cp @ 6000 K 0.52%. C3H5Cl Burcat A 1/05C 3.H 5.CL 1. 0.G 200.000 6000.000 B 76.52450 1 7.93779996E+00 1.44893887E-02-5.14735839E-06 8.24668950E-10-4.91034104E-14 2 -4.57303808E+03-1.47604433E+01 4.42267408E+00 1.07886267E-02 2.92262847E-05 3 -4.48388716E-08 1.84566819E-11-2.95068417E+03 6.62986035E+00-9.74227465E+02 4 107-05-1 C3H5CL 3-CHLORO-1-PROPENE-1 CH2=CH-CH2Cl SIGMA=1 STATWT=1 IA=3.9170 IB=30.624 IC=31.5649 Ir=2.9602 ROSYM=1 [V(3)=1341.cm-1 REF=Ruscic & Burcat Unpublished] Nu=3247,3183,3164,3159,3101,1729,1514,1470,1339,1302,1239,1129,1032,960,956,916, 738,595,405,284 HF298=0.369 kJ (0.0883 kcal) HF0=14.052 kJ REF=Burcat G3B3 calc {HF298=-6.4 kcal REF=Weismann & Benson estim. Prog.Energy Combust. Sci. 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.60%. C3H5Cl CH2=CHCH2ClA 1/05C 3.H 5.CL 1. 0.G 200.000 6000.000 B 76.52450 1 8.52439580E+00 1.39387683E-02-4.94599494E-06 7.87953151E-10-4.66709395E-14 2 -3.80684034E+03-1.71514162E+01 3.46378742E+00 1.13302404E-02 4.01782107E-05 3 -6.44060622E-08 2.76922751E-11-1.73265523E+03 1.26490551E+01 4.44340075E+01 4 107-12-0 C3H5N ETHYL-CYANIDE (PROPIONITRILE) C2H5CN SIGMA=1 STATWT=1 IA=3.0049 IB=18.0447 Ir(CH3)=0.5117 ROSYM=3 [V(3)=1076 cm-1 REF=Ruscic & Burcat] Nu=3148,3144,3094,3070,3059,2350,1534,1526,1501,1440,1366,1301,1127,1103,1021, 845,796,549,397,224 HF298=12.71 kcal HF0=16.00 kcal REF=Burcat G3B3 calc. {HF298=12.1 kcal REF=Stul Westrum & Sinke 1969; HF298=12.3 kcal REF=NIST Webbook} Max Lst Sq Error Cp @ 1300 K 0.57%. C3H5N Propionit A 1/05C 3.H 5.N 1. 0.G 200.000 6000.000 B 55.07854 1 7.04418234E+00 1.53008159E-02-5.44095595E-06 8.72156064E-10-5.19455789E-14 2 3.05885503E+03-1.15133490E+01 3.62429314E+00 1.26256761E-02 2.47719570E-05 3 -3.99054512E-08 1.66077777E-11 4.60780029E+03 9.10669692E+00 6.39739347E+03 4 3156-70-5 C3H5NO2 1-Nitro-Propylene STATWT = 1 IA = 9.5524 IB = 30.9429 IC = 39.9889 Ir(NO2) = 5.96 ROSYM = 2 V(2) = 1.5 kcal Ir(CH3)= 0.5166 ROSYM = 3 V(3) = 8.8 kcal NU = 3091,3001,2954,2954,2888,1696,1629,1477,1457,1448, 1400,1354,1228,1081,1072,971,955,887,831,762.655,575,382,362,223. HF298 = 2.387 kcal REF = Melius Database 1988 D85J Max Lst Sq Error Cp @ 1300 K 0.67% NITROPROPYLENE C T11/97C 3.H 5.N 1.O 2.G 200.000 6000.000 B 87.07824 1 1.16044034E+01 1.73925254E-02-6.55603780E-06 1.08945442E-09-6.64543040E-14 2 -4.17082639E+03-3.40158247E+01 3.65175571E+00 2.01896036E-02 3.27504513E-05 3 -5.72328212E-08 2.41049017E-11-9.72583112E+02 1.18667163E+01 1.20117818E+03 4 13021-02-8 C3H5NO2 Nitro-Cyclo-Propane STATWT = 1 SYMNO =2 IA = 10.5515 IB = 28.5698 IC = 32.4822 Ir(NO2) = 5.96 ROSYM = 2 V(2) = 4.7 kcal/mole NU = 3103,3095, 3019(2),2934,1571,1443,1407,1373,1325,1202,1118,1110,1075,1042,936,921,880,854, 828,770,730,645,483,309,289. REF = Holtzclaw, Harris & Bush J Raman Spect 9, (1980),257 + Mochel, Britt & Boggs J. Chem. Phys. 58,(1973),3221 HF298=5.027 kcal HF0=9.91 kcal REF=Burcat G3B3 calc {HF298= 4.2 kcal REF = Stein, NIST 94} Max Lst Sq Error Cp @ 200 K 0.91%. C3H5NO2 NitroCy A 2/05C 3.H 5.N 1.O 2.G 200.000 6000.000 B 87.07734 1 1.28563199E+01 1.60379798E-02-5.91815626E-06 9.70787117E-10-5.87172699E-14 2 -3.30190816E+03-4.34060874E+01 2.06484531E+00 2.06827764E-02 5.54675716E-05 3 -9.75079697E-08 4.31809897E-11 6.77006688E+02 1.78174435E+01 2.52967018E+03 4 6659-62-7 C3H5NO4 Glycidyl-Nitrate (OxyraneMethylNitrate) CH2(-O-)CHCH2ONO2 SIGMA=1 STATWT=1 IA=16.7388 IB=67.7040 IC=73.3472 Ir(NO2)=5.81 ROSYM=2 V(3)=480. Ir(ONO2)=12.28 ROSYM=1 V(3)=700. Ir(-CH2ONO2)=7.72 ROSYM=1 V(3)=900. cm-1 REF=Wang calc. Nu=3194,3162,3134,3109,3092,1773,1557,1489,1467,1392,1340,1306, 1299,1184,1167,1154,1101,1027,982,948,877,854,800,755,639,620,459,381,332,247 HF298=-37.541+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.55%. C3H5NO4 Glycidyl T04/13C 3.H 5.N 1.O 4.G 200.000 6000.000 B 119.07614 1 1.52917611E+01 1.78656697E-02-6.65948998E-06 1.09862360E-09-6.66839887E-14 2 -2.55514589E+04-4.64945393E+01 4.97195297E+00 2.37927168E-02 4.17924841E-05 3 -7.62740697E-08 3.32467963E-11-2.16653550E+04 1.21016636E+01-1.88912569E+04 4 55-63-0 C3H5N3O9 NG Nitroglycerine STATWT = 1 SYMNO = 2 IA = 113.023087 IB = 216.411718 IC = 260.003555 (Ir(NO2)= 5.96 ROSYM = 2 V(3) = 9.1 kcal)x3 NU = 3024,3014,2953,2941,2831,2142,3132,1537,1522,1363,1359,1329,1318,1303,1231, 1209,1160,1151,1145,1118,1093,1085,971,928,915,798,701,676,654,639,627,622,582, 478,470,463,409,379,348,317,312,276, 264,232,188,173,97.7,62,60,54.1,44.4 REF = BURCAT, JPCRD 29 (1999)63-130 HF298 =-66.7 kcal REF=Miroshnichenko et al Bul Acad. Sci. USSR, Chem Sci. (1988),1778. HF298(liq)=-88.4+/-0.5 kcal REF=Byrd & Rice JPC A 110,(2006),1005 Max Lst Sq Error Cp @ 1300 K 0.59% NITROGLICERINE T05/98C 3.H 5.N 3.O 9.G 200.000 6000.000 B 227.08752 1 3.24464077E+01 2.44149769E-02-9.67605267E-06 1.65298018E-09-1.02555476E-13 2 -4.65896112E+04-1.31431034E+02 5.70797625E+00 9.52017978E-02-7.18228583E-05 3 1.66304815E-08 3.01835927E-12-3.88975467E+04 7.78535957E+00-3.35645516E+04 4 15843-24-0 C3H5O PROPANAL RADICAL CH3CH2*CO SIGMA=1 STATWT=2 IA=4.5640 IB=14.4953 IC=18.0265 Ir(CH3)=0.51267 ROSYM=3 V(3)=272 cm-1 Ir(CO)=0.35506 ROSYM=2 V(3)=200 cm-1 Nu=3143,3133,3085,3063,3055,1928,1528,1523,1477,1435,1335,1281, 1095,1054,981,807,738,625,240 HF298=-32.83 kJ HF0=-19.86 kJ REF=Janoschek & Rossi, Int JCK 36 (2004),661. {HF298 = -36.02 kJ REF=THERM; HF298=-46.86 kJ REF=NIST 94; HF298=-31.7+/-3.4 kJ REF=Luo Compr. Handbook Chem Bond Ener. 2007 HF298=-35.4+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012), 182} Max Lst Sq Error Cp @ 6000 K 0.58% C3H5O CH3CH2*CO A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 B 57.07120 1 6.52325448E+00 1.54211952E-02-5.50898157E-06 8.85889862E-10-5.28846399E-14 2 -7.19631634E+03-5.19862218E+00 6.25722402E+00-9.17612184E-03 7.61190493E-05 3 -9.05514997E-08 3.46198215E-11-5.91616484E+03 2.23330599E+00-3.94851891E+03 4 3122-07-4 C3H5O ACETONE RADICAL *CH2COCH3 SIGMA=1 STATWT=2 SYMNO=1. IA=7.7005 IB=9.3110 IC=16.4899 IR(CH3)=0.49327 ROSYM=3 V(3)=272 cm-1 Ir(CH2)=.28265 ROSYM=2 (V(3)=230 cm-1 est). NU=3283,3172,3166,3109,3051,1609,1508,1502,1482,1418, 1281,1076,1038,936,822,745,523,506,383 HF298=-33.34 kJ HF0=-20.62 kJ REF=Janoschek Rossi Int JCK 36 (2004),661 {HF298=-3.36+/-0.5 KCAL REF=THERM} MAX LST SQ ERROR Cp @ 6000 0.52%. C3H5O CH3C(O)CH2 A10/04C 3.H 5.O 1. 0.G 200.000 6000.000 B 57.07120 1 7.54410697E+00 1.43443222E-02-5.08381081E-06 8.13200521E-10-4.83673315E-14 2 -7.48672286E+03-1.14792587E+01 4.70187196E+00 5.51653762E-03 4.27505858E-05 3 -5.94680816E-08 2.40685378E-11-5.92845491E+03 7.12932590E+00-4.00985747E+03 4 38139-76-3 C3H5O *CH2-CH(-O-)CH2 PROPYLENE OXIDE RADICAL SIGMA=1 STATWT=2 IA=4.3360 IB=12.1010 IC=13.3195 Ir=0.2828 ROSYM=2 [V(3)=272 cm-1 est] Nu=3289,3184, 3174,3138,3088,1544,1491,1414,1260,1194,1167,1152,1085,1001,907,832,735,533,411, 364 HF298=104.069 kJ HF0=118.072 kJ REF=Burcat G3B3 calc { HF298=110.33 KJ REF=THERM} Max Lst Sq Error Cp @ 200 K 0.64%. C3H5O *CH2C2H3O A11/04C 3.H 5.O 1. 0.G 200.000 6000.000 B 57.07120 1 8.15052559E+00 1.42542561E-02-5.05387276E-06 8.08732845E-10-4.81184188E-14 2 8.72987262E+03-1.69520239E+01 3.53458477E+00 8.02398508E-03 4.85256807E-05 3 -7.23549959E-08 3.03822687E-11 1.08059525E+04 1.11545728E+01 1.25165081E+04 4 24446-96-6 C3H5O2 Propanoic acid Radical C2H5C(O)O* SIGMA=1 STATWT=2 IA=7.6222 IB=21.6316 IC=28.1975 Ir(CH3)=0.51739 ROSYM=3 V(3)=272.cm-1 Ir(C2H5)=3.2989 ROSYM=1 V(3)=272. cm-1 Nu=3142.5(2),3089,3070,3055,1601,1531,1526,1485,1444, 1361,1292,1178,1117,1083,1008,847,809,592,526,471,227 HF298=-213.175 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.56% C3H5O2 Propionic T11/07C 3.H 5.O 2. 0.G 200.000 6000.000 B 73.07060 1 8.63288196E+00 1.64318971E-02-5.93526186E-06 9.57617390E-10-5.72283146E-14 2 -2.97573777E+04-1.51353542E+01 6.05315006E+00-3.13867192E-03 7.48042847E-05 3 -9.48951157E-08 3.72062591E-11-2.77950577E+04 4.52063736E+00-2.56388891E+04 4 54668-31-4 C3H5O2 CH3-O-C(O)-CH2* Methylacetate-3yl radical SIGMA=1 STATWT=2 Ia=7.8621 IB=19.1297 Ic=26.4629 Ir(CH3-O)=0.5213 ROSYM=3 V(3)=272. cm-1 Ir(CH2*-C)=0.2884 ROSYM=2 V(3)=2000 cm-1 Nu=3317,320,3178,3141, 3070,1716,1525,1512,1497,1471,1298,1222,1185,1090,1015,862,744,657,613, 421,331,286 HF298=-221.64 kJ REF=Burcat G3B3 } Max Lst Sq Error Cp @ 8000 K 0.50 %. C3H5O2 MeAcetatRadT10/07C 3.H 5.O 2. 0.G 200.000 6000.000 B 73.07060 1 1.02649450E+01 1.48203457E-02-5.31197051E-06 8.56531776E-10-5.12421924E-14 2 -3.12340796E+04-2.66045572E+01 3.51220985E+00 1.85582748E-02 2.64110567E-05 3 -4.93050675E-08 2.14021359E-11-2.86749272E+04 1.17994305E+01-2.66568964E+04 4 115-07-1 C3H6 PROPYLENE STATWT=1 SIGMA=1 IA=1.8133 IB=9.0187 IC=10.317 IR=0.3945 ROSYM=3 V3=698.46 cm-1 NU=3091,3022,2991,2973,2932,1653,1459,1414,1378,1298, 1178,935,919,428,2953,1443,1045,990,912,575 REF=CHAO & ZWOLINSKI JPCRD 4,(1975) 251 HF298=4.88 kcal HF0=8.4 kcal REF=TRC(API #44),1988 {HF298=20.265+/-0.32 kJ REF=ATcT C 2011} MAX LST SQR ERROR Cp @ 6000 K 0.60 %. C3H6 propylene g 2/00C 3.H 6. 0. 0.G 200.000 6000.000 B 42.07974 1 6.03870234E+00 1.62963931E-02-5.82130800E-06 9.35936829E-10-5.58603143E-14 2 -7.41715057E+02-8.43825992E+00 3.83464468E+00 3.29078952E-03 5.05228001E-05 3 -6.66251176E-08 2.63707473E-11 7.88717123E+02 7.53408013E+00 2.40543339E+03 4 75-19-4 C3H6 CYCLOPROPANE STATWT=1 SIGMA=6 IA=IB=4.1766 IC=6.6358 NU=3038,1479, 1188,1126,1070,3102,854,3024(2),1438(2),1029(2),867(2),3082(2),1188(2),739(2) REF=SHIMANOUCHI HF298=53.3 KJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15 (1986), 437. {HF298=53.415+/-0.54 kJ REF=ATcT A} MAX LST SQ ERROR Cp @ 200 K ***1.55%*** @ 6000 K 0.59% C3H6 cyclo- g 1/00C 3.H 6. 0. 0.G 200.000 6000.000 B 42.07974 1 6.21663437E+00 1.65393591E-02-5.90075838E-06 9.48095199E-10-5.65661522E-14 2 2.95937491E+03-1.36041009E+01 2.83278674E+00-5.21028618E-03 9.29583210E-05 3 -1.22753194E-07 4.99191366E-11 5.19520048E+03 1.08306333E+01 6.41047999E+03 4 89167-79-3 C3H6N2O2 n-Nitro-Azetidine SYMNO = 2 STATWT = 1 IA = 17.7086 IB = 36.1404 IC = 47.502 Ir(NO2) = 5.96 ROSYM =2 V(2)=12.5 kcal NU =2982,2973, 2964,2925,2914,2911,1641,1507,1481,1464,1431,1318,1284,1263,1214,1188,1182,1148, 1131,1113,946,902,900,827,822,806,722,593,475,247,241.7,136.7 HF298= 27.28 kcal REF = Melius Database 1988 D90A Max Lst Sq Error Cp @ 200 K 0.78% N-NITRO-AZETIDIN T11/97C 3.H 6.N 2.O 2.G 200.000 6000.000 B 102.09292 1 1.28386051E+01 2.27540814E-02-8.59766661E-06 1.42856214E-09-8.70663456E-14 2 7.35548462E+03-4.36199680E+01 4.36363512E+00 7.73075634E-03 9.68585080E-05 3 -1.36307741E-07 5.56913572E-11 1.14684500E+04 9.18578377E+00 1.37257378E+04 4 6125-21-9 C3H6N2O4 1,3-DiNitroPropane O2N-(CH2)3-NO2 SIGMA=2 STATWT=1 IA=18.7057 IB=119.5001 IC=125.4863 [Ir(NO2)=5.97 ROSYM=2 V(3)=270. cm-1]x2 Nu=3164, 3150,3139,3096(2),3087,1675.3(2),1490,1486,1481,1437,1431,1400,1369,1327,1316, 1262,1221,1118,1112,1016,941,893,888,801,709,632,592,583,553,478.5,321,255,201, 127,58.68,[32.49,21.93 int.rot] REF=Burcat B3LYP/6-31G(d) HF298=-33.7 kcal REF=NIST 94 {HF298=-19.0 kcal HF298(liq)=-207.+/-0.8 kJ REF=Lebedeva Rayadenko Russ JPC 42,(1968)1125 Engl. Max Lst Sq Error Cp @ 6000 K 0.59% C3H6N2O4 1,3-DNP T10/15C 3.H 6.N 2.O 4.G 200.000 6000.000 B 134.09082 1 1.59715796E+01 2.37236633E-02-8.80614081E-06 1.44898019E-09-8.77970212E-14 2 -2.43484394E+04-5.18778173E+01 6.81227817E+00 1.24294514E-02 8.69062051E-05 3 -1.24692461E-07 5.07948113E-11-2.00873089E+04 4.15692903E+00-1.69584016E+04 4 601-76-3 C3H6N2O4 1,1-Dinitropropane C2H5CH(NO2)2 SIGMA=1 STATWT=1 IA=39.8209 IB=54.3284 IC=78.4356 Ir(CH3)=0.51666 ROSYM=3 V(3)=1200. cm-1 [Ir(NO2)=5.96 ROSYM=2 V(3)=580. cm-1]x2 Nu=3165,3145,3140,3123,3092,3063,1696,1683,1534, 1529,1506,1452,1443,1393,1387,1340,1307,1282.5,1174,1123,1054,972.5,918,901,837, 807,713,682,574,474,436,357,296,210,197,181,[90.2,62.5,24.83 int. rot.] REF=Burcat B3LYP/6-31G(d) HF298=-25.0 kcal REF=NIST 94 {HF298=-19.0 kcal REF=Indian J. Eng. Material Sci 13(6),2006,542} HF298(liq)=-163+/-1 kJ REF=Lebedeva Rayadenko Russ JPC 42,(1968)1125 Engl. Max Lst Sq Error Cp @ 1300 K 0.57% C3H6(NO2)2 1,1 d T10/15C 3.H 6.N 2.O 4.G 200.000 6000.000 B 134.09082 1 1.67931936E+01 2.24012611E-02-8.29507862E-06 1.36246183E-09-8.24468084E-14 2 -1.99616830E+04-5.66313242E+01 5.93907217E+00 3.15608322E-02 2.94413389E-05 3 -6.16964067E-08 2.69345546E-11-1.59048361E+04 4.58388338E+00-1.25804166E+04 4 595-49-3 C3H6N2O4 DiMethyl-DiNitro-Methan (CH3)2C(NO2)2 SIGMA=2 STATWT=1 IA=36.6249 IB=55.3949 IC=59.0722 [Ir(CH3)=0.51926 ROSYM=3 V(3)=273. cm-1]x2 [Ir(NO2)=5.97 ROSYM=2 V(3)=1200. cm-1]x2 Nu=3187(2),3164,3159,3086,3082,1690, 1678,1530,1519,1503(2),1465,1430,1415,1389,1276,1222,1198,1037,972,959,860,855, 756,729,659,555,476,429,350,339,297,268 REF=Burcat B3LYP/6-31G(d) HF298=-19.0 +/-5.1 kcal REF=Keshavarz et al Indian J. Eng. Mater. Sci 13,(2006),542 Max Lst Sq Error Cp @ 6000 K 0.53%. C3H6N2O4 DiMeth T 9/14C 3.H 6.N 2.O 4.G 200.000 6000.000 B 134.09082 1 1.72887169E+01 2.13680315E-02-7.88958718E-06 1.29329196E-09-7.81515455E-14 2 -1.69924466E+04-5.94341399E+01 5.49698949E+00 3.62991887E-02 1.95282030E-05 3 -5.47952327E-08 2.54531532E-11-1.28896910E+04 5.69352393E+00-9.56111665E+03 4 N/A C3H6N5O4 RDX Radical (less NO2 group) SIGMA=2 STATWT=2 IA=62.0163 IB=102.2805 IC=130.0660 [Ir(NO2)=5.97 ROSYM=2 V(3)=220. cm-1]x2 Nu=2962.2957,2050,2917(2), 2904,2010,1993,1532,1513,1405,1349,1327,1313,1296,1251,1190,1163,1131,1058,1040, 998,977,942,935,903,849,793,786,682,678,674,639,557,545,460,451,379,354,306,290, 248,221,150,78,56,41,31 HF298=57.27+/-12 kcal REF=Burcat MOPAC 2000 {No Value in NIST 94}. Max Lst Sq Error Cp @ 1300 K 0.53%. C3H6N5O4 RDX Rad T 3/13C 3.H 6.N 5.O 4.G 200.000 6000.000 F 176.11104 1 2.34901327E+01 2.56177748E-02-9.62243996E-06 1.59554768E-09-9.71903571E-14 2 1.86668878E+04-9.00308661E+01 3.47206081E+00 6.01465436E-02 9.22296395E-06 3 -6.50463343E-08 3.31885908E-11 2.51420882E+04 1.81901206E+01 2.88192185E+04 4 N/A C3H6N5O4 RDX Radical linear (Less NO2 group open ring) *CHN(NO2)CH2N(NO2)CH2-NH* SIGMA=1 STATWT=2 IA=61.8974 IB=124.3751 IC=161.3676 [Ir(NO2)=5.97 ROSYM=2 V(3)=220. cm-1 est]x2 Nu=3387,3190,3139,3129,3094,3020,1888,1681,1673,1487, 1447,1440,1418,1381,1359,1326.5(2),1252,1178,1106,1040,985,945,888.5,873,856, 840,801,767.5,654,649,531.5,456,436,425,407,366,346,277,243,195,138,112.6,101, 93.3,66.3 REF=Burcat B3LYP/6-31G(d) HF298=68.86+/-12 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error Cp @ 1300 K 0.51%. C3H6N5O4 RDX Lin T 3/13C 3.H 6.N 5.O 4.G 200.000 6000.000 D 176.11104 1 2.37254821E+01 2.48883497E-02-9.24055633E-06 1.52107595E-09-9.22022341E-14 2 2.46838172E+04-8.67651577E+01 6.72820182E+00 5.17246937E-02 1.31604695E-05 3 -6.03096267E-08 2.94984108E-11 3.03354699E+04 5.82361861E+00 3.46514996E+04 4 121-82-4 C3H6N6O6 RDX 1,3,5-Triazine Solid Cp 290-345 REF= Engineering Design Hanbook Military Pirotechnics Series Part One AMCP 706-185 (1967) S298=62.1 cal REF=Dorofeeva est HF298(solid)=18.9 Kcal REF=Krien, Licht, Zierath, Thermochim. Acta,6,(1973),465-472. {HF298=62. kJ REF=Agrawal High Energy Mater- ials Wiley VCH 2010} Max Lst Sq Error Cp @ 293 K 0.22 % RDX Solid 293-47 T12/08C 3.H 6.N 6.O 6.S 293.000 478.500 F 222.11658 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-2.26955822E+02 2.10620186E+00-6.38009038E-03 3 8.94180990E-06-4.63001831E-09 2.44460154E+04 9.10132586E+02 9.51079498E+03 4 121-82-4 C3H6N6O6 RDX 1,3,5-Triazine STATWT = 1 SYMNO = 6 IA = 137.8906 IB = 137.8906 IC = 245.5315 (Ir(NO2) = 5.97 ROSYM = 2 V(2)= 16.7 kcal)x3 NU = 2770,2767(2),2688,2684(2),1337,1332(2),1295(2),1280,1218(2),1207,1181,1180, 1104(2),1097,1081,1042,1027,1012(2),907(2),818,807,806,762,702(2),638,590,583, 581,554(2),528,501(2),320,307, 303,302,273,266(2),154,152,91.3,90.2,79.03 REF = Wu & Fried J Chem Phys 101,(1997),8675 HF298= 45.89 kcal REF =Pepekin et al, Bull Acad Sci USSR Chem Sci (1974),1707 Max Lst Sq Error Cp @ 6000 K 0.54% RDX 135 Triazine T 6/98C 3.H 6.N 6.O 6.G 200.000 6000.000 B 222.11748 1 3.27884812E+01 2.84393334E-02-1.11821531E-05 1.88280824E-09-1.15260232E-13 2 9.54327013E+03-1.42802148E+02 1.46580269E+00 1.05297168E-01-5.23365036E-05 3 -2.70780427E-08 2.44647856E-11 1.84793520E+04 2.07951964E+01 2.30921606E+04 4 107-18-6 C3H6O 2-Propen-1-ol CH2=CHCH2OH SIGMA=1 STATWT=1 IA=2.9862 IB=19.6207 IC=20.4808 Ir(OH)=0.1416 ROSYM=1 V(3)=1213. cm-1 Ir(-CH2OH)=2.1389 ROSYM=1 V(3)=~3200. cm-1 Nu=3749,3238,3169,3156,3009,2968,1740,1540,1493,1444,1325, 1286,1249,1170,1073,1038,977,951,923,653,448,331 HF298=-29.552+/-2 kcal REF=Elke Goos G3B3 {HF298=-123.6+/-1.5 kJ REF=Cox & Pilcher 1970} Max Lst Sq Error Cp @ 6000 K 0.57% C3H5OH Propenol T06/10C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 8.72477114E+00 1.63942712E-02-5.90852993E-06 9.53262253E-10-5.70318010E-14 2 -1.90496618E+04-1.97198674E+01 3.15011905E+00 1.28538274E-02 4.28438434E-05 3 -6.67818707E-08 2.80408237E-11-1.66413668E+04 1.35066359E+01-1.48710589E+04 4 3965-44-4 C3H6O 1-Propen-1-ol CH3CH=CHOH SIGMA=1 STATWT=1 IA=1.9972 IB=21.5388 IC=23.0164 Nu=3796,3175,3150,3103,3069,3026,1785,1532,1510,1450,1389,1366,1239, 1170,1120,1075,961,936,806,539,307,293,216.160 HF298=-34.886+/-2. kcal REF=Burcat G3B3 {HF298=35.8+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033} Max Lst Sq Error Cp @ 6000 K 0.52% C3H6O Propen-1-ol T 4/15C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 8.11285474E+00 1.71952419E-02-6.06427393E-06 9.67014746E-10-5.73968013E-14 2 -2.14419954E+04-1.72623867E+01 5.11393563E+00 4.69115954E-03 5.42574797E-05 3 -7.29774751E-08 2.90683409E-11-1.96373114E+04 3.16334698E+00-1.75552166E+04 4 29456-84-8 C3H6O 1-Propen-2-ol CH3C(OH)=CH2 SIGMA=1 STATWT=1 IA=8.4201 IB=9.2595 IC=17.1543 Nu=3769,3280,3194,3150,3072,3026,1770,1522,1509,1463,1438,1350,1251, 1087,1035,986,859,834,744,498,468,409,217,175 HF298=-39.0+/-2. kcal REF=Burcat G3B3 {HF298=-40.6+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033} Max Lst Sq Error Cp @ 6000 K 0.50% C3H6O Propen-2-ol T 4/15C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 8.41534567E+00 1.68368445E-02-5.91501333E-06 9.40732955E-10-5.57335011E-14 2 -2.35762808E+04-1.92299737E+01 3.15576596E+00 1.78268327E-02 2.57560966E-05 3 -4.67599827E-08 2.02434637E-11-2.15033924E+04 1.11018119E+01-1.96254500E+04 4 16545-68-9 C3H6O CYCLOPROPANOL C3H5-OH SIGMA=2 STATWT=1 IA=5.0221 IB=12.2088 IC=14.1629 Ir=0.141315 ROSYM=1 V(3)=1854. cm-1 est according to Bozzelli JPC A 108,(2004) ,8353 Nu=3728,3242,3226,3156,3146,3110,1530,1479,1437,1315,1239,1206,1200,1134, 1077,1059,994,935,842,822,763,409,403 HF298=-101.5 kJ HF0=-81.907 kJ REF=Burcat G3B3 calc {HF298=-114.3 KJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K ** 1.00%** @ 6000 K 0.5% C3H6O CyC3H5-OH A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 8.95739587E+00 1.60217198E-02-5.65131014E-06 9.01550505E-10-5.35370086E-14 2 -1.65852904E+04-2.45939234E+01 2.12818440E+00 8.44261433E-03 6.99012101E-05 3 -1.04542243E-07 4.42460530E-11-1.36496693E+04 1.64564771E+01-1.22080363E+04 4 123-38-6 C3H6O PROPIONALDEHYDE CH3CH2CHO SIGMA=1 STATWT=1 IA=3.2235 IB=19.6377 IC=20.3885 Ir(CH3)=0.5078 calc ROSYM=3 V(3)=1150. cm-1 estm Nu=3132,3126, 3108,3055,3028,2878,1839,1535,1530,1494,1447,1437,1343,1288,1166,1141,1019,926, 881,763,507,326,213 HF298=-44.253+/-2 kcal REF=Burcat G3B3 {HF298=-45.90 kcal REF=Stull Westrum & Sinke 1969; HF298=-45.1+/-0.18 kcal REF=Wiberg et al JACS 113,(1991),3447} Max Lst Sq Error Cp @ 6000 K 0.58% C3H6O Propionald T05/10C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 7.44085690E+00 1.77301764E-02-6.34081568E-06 1.02040803E-09-6.09461714E-14 2 -2.60055814E+04-1.44195446E+01 4.24529681E+00 6.68296706E-03 4.93337933E-05 3 -6.71986124E-08 2.67262347E-11-2.41473007E+04 6.90738560E+00-2.22688471E+04 4 67-64-1 C3H6O(L) Acetone From Barin's Tables 1987 HF298=-247.46+/-0.37 kJ REF=Ruscic ATcT D 2013 {HF298=-249.4+/-0.63 kJ REF=Wiberg et al JACS 113,(1991),3447; HF298=-248.111 kJ REF=Barin 1987} Max Lst Sq Error Cp @ 300 K 0.0003%. C3H6O(L) Acetone B 5/16C 3.H 6.O 1. 0.L 298.150 328.900 C 58.07914 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.51065502E+01-4.50217424E-04 7.17777834E-07 3 0.00000000E+00 0.00000000E+00-3.42527759E+04-6.18645749E+01-2.97624274E+04 4 67-64-1 C3H6O ACETONE (CH3-CO-CH3) STATWT=1 SIGMA=2 IAIBIC=1390.63E-117 (Ir=0.4888 ROSYM=3 V3=272 cm-1)x2 NU=3019(2),2972,2963,2937(2),1731,1454,1435,1426,1410, 1364(2),1216,1091,1066,891,877,777,530,484,385 REF=CHAO et. al., JPCRD 15, (1986),1369 HF298=-214.814+/-0.26 kJ REF=ATcT A {HF298=-216.07+/-0.36 kJ REF=ATcT C 2011; HF298=-51.9 KCAL REF=CHAO & ZWOLINSKI JPCRD 5 (1976),319.} Max Lst Sq Error Cp @ 6000 0.6% C3H6O Acetone ATcT AC 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 7.29796974E+00 1.75656913E-02-6.31678065E-06 1.02025553E-09-6.10903592E-14 2 -2.95368927E+04-1.27591704E+01 5.55638920E+00-2.83863547E-03 7.05722951E-05 3 -8.78130984E-08 3.40290951E-11-2.78325393E+04 2.31960221E+00-2.58360384E+04 4 75-56-9 C3H6O PROPYLENEOXIDE Methyl-OXYRANE STATWT=1. SIGMA=1. IA=4.657 IB=12.561 IC=14.103 IR=.53 ROSYM=3 V3=895 cm-1 NU=3065(2),3006,2975,2929,2846,1500, 1456(2),1406,1368,1263,1166,1142,1132,1102,1023,950,896,828,745,416,371 REF=SWALEN & HERSHBACH JCP 27,(1957),100 HF298=-92.76 KJ. REF=Stull, Westrum & Sinke (1969) MAX LST SQ ERROR CP @ 200 K 0.69 % C3H6O Me-Oxyrane A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 8.01491079E+00 1.73919953E-02-6.26027968E-06 1.01188256E-09-6.06239111E-14 2 -1.51980838E+04-1.88279964E+01 3.42806676E+00 6.25176642E-03 6.13196311E-05 3 -8.60387185E-08 3.51371393E-11-1.28446646E+04 1.04244994E+01-1.11564001E+04 4 503-30-0 C3H6O TRIMETHYLENE OXIDE (CYCLO),OXETANE SIGMA=2 STATWT=1 IA=6.9562 IB=7.1539 IC=12.5119 Nu=3146,3094,3070.6(2),3039,3028,1577,1546,1521,1399, 1323,1277,1247,1207,1171,1157,1056,1048,952,935,848,816,775,64.8 HF298=-81.086 kJ HF0=-61.49 kJ REF=Burcat G3B3 calc. {HF298=-19.25+/-2 kcal REF=NIST94; HF298=-80.50 kJ REF=Dorofeeva et al Thermochim. Acta 194,(1992),9-46} Max Lst Sq Error Cp @ 200 K *1.3%. C3H6O OXETANE A11/04C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 6.80716906E+00 1.88824545E-02-6.79082475E-06 1.09713919E-09-6.57154952E-14 2 -1.36547629E+04-1.35382154E+01 5.15283752E+00-1.86401716E-02 1.29980652E-04 3 -1.58629974E-07 6.20668783E-11-1.13243512E+04 4.73561224E+00-9.75233898E+03 4 59123-15-8 C3H6O VINYL METHYL ETHER C2H3-O-CH3 SIGMA=1 STATWT=1 IA=2.1255 IB=18.6559 IC=20.1587 Ir(CH3)=0.50297 ROSYM=3 [V(3)=11 kJ REF=East & Radom JCP 106, (1997),6655] Ir(CH3O-)=2.08244 ROSYM=1 V(3)=411. cm-1 estim, NU=3379,3192, 3155,3142,3075,3018,1739,1532,1521,1508,1448,1359,1275,1186,1175,1120,984,893, 834,709,526,316 HF298=-100.378+/-4. kJ HF0=-82.54 kJ REF=Burcat G3B3 calc. {HF298=-108.+/-8.4 KJ REF=NIST94} Max Lst Sq Error Cp @ 6000 K 0.53% C3H6O C2H3-O-CH3 A01/05C 3.H 6.O 1. 0.G 200.000 6000.000 B 58.07914 1 7.36862196E+00 1.70579663E-02-6.02453419E-06 9.59230784E-10-5.68713111E-14 2 -1.56713547E+04-1.12908314E+01 5.33258600E+00 1.55080791E-03 5.77039781E-05 3 -7.46373993E-08 2.93544408E-11-1.41076819E+04 4.26255762E+00-1.20726710E+04 4 79-09-4 C3H6O2 Propanoic acid C2H5COOH SIGMA=1 STATWT=1 IA=9.4471 IB=21.5963 IC=27.4313 Ir(CH3)=0.51739 ROSYM=3 V(3)=272. cm-1 Ir(C2H5)=3.2989 ROSYM=1 V(3)=272 cm-1 Nu=3687,3150,3131,3126,3962(2),1851,1538,1529,1505,1442,1389, 1353,1294,1221,11091073,1000,827,813,731,624,561,437,250 HF298=-450.868 kJ REF=Burcat G3B3 calc HF298(liq)=-510.8+/-0.1 kJ REF=Lebedeva RJPC 38,(1964), 1435 Max Lst Sq Error Cp @ 6000 K 0.55% C3H6O2 C2H5COOH T11/07C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1 8.61036813E+00 1.87894582E-02-6.70711294E-06 1.07428300E-09-6.38870386E-14 2 -5.84807549E+04-1.63110488E+01 5.51515351E+00-1.02654246E-05 7.54897239E-05 3 -9.81744541E-08 3.88829515E-11-5.63618075E+04 6.11744431E+00-5.42266279E+04 4 79-20-9 C3H6O2 Methylacetate ester CH3-O-C(O)-CH3 SIGMA=1 STATWT=1 IA=8.2712 IB=20.2323 IC=27.4534 Ir(CH3-O)=0.5213 ROSYM=3 V(3)=272. cm-1 Ir(CH3-C)=.5086 ROSYM=3 V(3)=411. cm-1 Nu=3184,3180,3148,3134,3073(2),1837,1526,1514,1506, 1502,1494,1423,1290,1220,1186,1087,1077,996,865,645,605,422,283,182 HF298=-415.17 kJ REF=Burcat G3B3 {HF298=-410.0 kJ REF=Hall & Baldt JACS 93, (1971),140. HF298=-105.86 kcal REF=Stull Westrum & Sinke 1969; HF298(liq)=-445.89 kJ REF=Hall & Baldt JACS 93,(1971),140} Max Lst Sq Error Cp @ 6000 K 0.57% C3H6O2 Methyl ac T10/07C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1 8.38776809E+00 1.90836514E-02-6.82197320E-06 1.09765423E-09-6.55561842E-14 2 -5.40805971E+04-1.64156253E+01 7.18744749E+00-6.29221513E-03 8.17059377E-05 3 -9.82940778E-08 3.73744521E-11-5.23417155E+04-3.24161798E+00-4.99331833E+04 4 109-94-4 C3H6O2 EthylFormate ester HC(O)-O-C2H5 SYGMA=1 STATWT=1 IA=4.5665 IB=32.8433 IC=33.9592 Ir(CH3)=0.5216 ROSYM=3 V(3)=1126 cm-1 Ir(HC(O)O-)=3.5178 ROSYM=1 V(3)=272. cm-1 Nu=3144,3132,3113,3059,3046,2966,1872,1543,1524,1516,1453,1440, 1414,1345,1242,1141,1131,1056,1038,927,811,628,408384,233 HF298=-90.15 kcal REF=Burcat G3B3 calc. {HF298=-96.8 kcal REF=Osmont et al IJCK 39,(2007),481; HF298=-95.2 kcal REF=Hine, Klueppel JACS 96,(1974),2924; HF298=-361.7 kJ REF=NIST Webbook 2008} HF298(liq.)=-394.2 +/0.8 kJ REF=Frolov Petrov J Appl Chem. USSR, 74,(1991).2361 Max Lst Sq Error Cp @ 6000 K 0.58%. C3H6O2 EthylForm T03/08C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1 8.65736746E+00 1.90386888E-02-6.86671205E-06 1.10734809E-09-6.61562843E-14 2 -4.96314922E+04-1.70491120E+01 5.59040899E+00 2.42724317E-03 6.61618398E-05 3 -8.61263826E-08 3.38174267E-11-4.75699454E+04 4.84087081E+00-4.53649824E+04 4 556-52-5 C3H6O2 Glycidol (OxyraneMethanol) Cy(C2H2O)-CH2OH SIGMA=1 STATWT=1 IA=5.817 IB=26.2427 IC=28.7695 Ir(OH)=0.1243 ROSYM=1 V(3)=1564. cm-1 Ir(CH2OH)=0.53 ROSYM=1 V(3)=895. cm-1 Nu=3761,3193,3132,3107,3028,2996,1561,1549,1498,1432, 1299,1271,1243,1183,1162,1153,1105,1082,996,919,883,826,478,392,259 HF298=-57.259+/-2. kcal REF=Elke Goos G3B3 {HF298=-58.965+/-2. kcal REF=Burcat G3B3; HF298=-55.9 kcal REF=Vasiliu et al JPC C 115,(2011),15686} Max Lst Sq Error Cp @ 0.66% C3H6O2 Glycidol EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1 1.03094493E+01 1.72095929E-02-6.11612099E-06 9.80636991E-10-5.84379268E-14 2 -3.36703047E+04-2.78187504E+01 3.21008917E+00 1.25973594E-02 5.89962103E-05 3 -9.09895491E-08 3.85110105E-11-3.06902814E+04 1.42923264E+01-2.88136831E+04 4 116-09-6 C3H6O2 Hydroacetone CH3-C(=O)-CH2OH SIGMA=1 STATWT=1 IA=9.945 IB=21.1249 IC=29.4663 Ir(OH)=0.1243 ROSYM=1 V(3)=1564. cm-1 Ir(CH3)=0.5213 ROSYM=3 V(3)=272. cm-1 Ir(-CH2OH)=0.53 ROSYM=1 V(3)=895 cm-1 Nu=3753,3171,3115, 3007,3057,3038,1819,1500,1492,1483,1413,1407,1376,1249,1209,1100,1066,1000.5, 855,764,531,494,452,325,259 HF298=-85.583+/-2. kcal REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 6000 K 0.48% C3H6O2 Hydroace EG4/11C 3.H 6.O 2. 0.G 200.000 6000.000 B 74.07854 1 1.10374327E+01 1.69177041E-02-5.98872959E-06 9.57507054E-10-5.69424407E-14 2 -4.79270048E+04-2.88076231E+01 3.52624872E+00 2.66034923E-02 1.15090267E-05 3 -3.53751170E-08 1.66033210E-11-4.53401970E+04 1.25889401E+01-4.30667919E+04 4 50-21-5 or 598-82-3 C3H6O3 Lactic Acid 2-Hydroxypropanoic acid CH3CH(OH)C(O)-OH SIGMA=1 STATWT=1 IA=16.3655 IB=24.1897 IC=39.1897 Ir(-COOH)=3.9249 ROSYM=1 V(3)=790. cm-1 Ir(CH3)=0.5067 ROSYM=3 V(3)=1088. cm-1 Ir(C(O)-OH)=0.9298 ROSYM=1 V(3)=33740. cm-1 Ir(OH)=0.1243 ROSYM=1 V(3)=1564. cm-1 Internal rotation from Allendorf-Melius Database Nu=3749,3691,3165,3148,3075,2954,1855,1528,1516,1448, 1422,1385,1343,1299,1175,1172,1104,1056,939,818,732,629,538,508,413,350 HF298=-145.86 kcal REF=Burcat G3B3 calc {HF298=-147.0+/-1.37 kcal REF=Allendorf Melius, BAC/MP4 calcc. Sandia Database 2008} HF298(solid)=-676.1 kJ REF=NIST Webbook 2005 based on 1911 data. Max Lst Sq Error Cp @ 6000 K 0.48%. C3H6O3 Lactic AcidT11/08C 3.H 6.O 3. 0.G 200.000 6000.000 B 90.07794 1 1.24125603E+01 1.74731273E-02-6.21434722E-06 9.94099580E-10-5.90618627E-14 2 -7.88551818E+04-3.54395947E+01 1.43132102E+00 3.88552238E-02-1.81078659E-06 3 -3.07629477E-08 1.68935675E-11-7.54841084E+04 2.31797670E+01-7.33991829E+04 4 110-88-3 C3H6O3 1,3,5-Cy Trioxane (CH2O)3 SIGMA=3 STATWT=1 IA=15.9752 IB=15.9816 IC=28.7895 Nu=3169,3164.7(2),2964,2944(2),1548,1530(2),1467(2),1414,1341.7(2), 1261,1251,1199.5(2),1092(2),991,964(2),962,759,530.5(2),457,293.5,290.8 HF298=-113.779+/-2 kcal REF=Burcat G3B3 {HF298=-465.76+/-0.50 REF=Mansson et al Acta Chem Scand 23,(1969),56; HF298=110. kcal REF=Chemkin database 2000} Max Lst Sq Error Cp @ 200 K 0.76% C3H6O3 Trioxane T10/10C 3.H 6.O 3. 0.G 200.000 6000.000 B 90.07794 1 9.92478422E+00 2.18093198E-02-7.93042731E-06 1.29091522E-09-7.77324725E-14 2 -6.25507483E+04-3.12305136E+01 3.55243730E+00 1.70629316E-03 9.91146863E-05 3 -1.31998807E-07 5.26422498E-11-5.90301584E+04 1.06184813E+01-5.72554890E+04 4 616-38-6 C3H6O3 DiMethylCarbonate (CH3)2CO3 SIGMA=2 STATWT=1 IA=8.1146 IB=35.6497 IC=42.7026 [Ir(CH3)=0.52354 ROSYM=3 V(3)=1600. cm-1]x2 Nu=3183.6(2), 3150.2(2),3075.5(2),1834,1527.1(2),1514.2(2),1510,1488,1336,1243,1216,1192,1187, 1159,1015,937,785,697,518,350.5,237,203,137.5,[118,117 int rot] HF298=-138.273 +/-2. kcal REF=Burcat G3B3 {HF298=-139.0 kcal REF=Lias Liebman Levin JPCRD 17 (1988) Supplement 1} Max Lst Sq Error Cp @ 6000 K 0.52%. C3H6O3 DiMeCarbonaT 3/15C 3.H 6.O 3. 0.G 200.000 6000.000 B 90.07794 1 1.20186420E+01 1.86650055E-02-6.70861925E-06 1.08366003E-09-6.49074848E-14 2 -7.50796494E+04-3.73903018E+01 5.64226398E+00 1.02631349E-02 6.21635963E-05 3 -8.95524230E-08 3.64772086E-11-7.21091437E+04 1.69841849E+00-6.95812780E+04 4 287-27-4 C3H6S THIETANE CY-C3H6S SIGMA=2 STATWT=1 A0=0.148 B0=0.222 C0=0.337 REF= C.J.Nielsen Acta Chem. Scan. A 31,(1977), 31. NU=2994(2),2972,2950,2946, 2903,1470,1454,1452,1281,1229,1224,1183,1165,1011,986,974,933,845,823,700,677, 529,114 REF=Shaw et.al. JPC 92,(1988), 6528 T0(STATWT)=3063(2) REF=Yu & Bauer HF298=15.588 kcal REF=Burcat G3B3 {HF298=14.48 kcal REF=Pedley & Naylor 1986 REF=Ching-Len Yu & S.H.Bauer Private Comm; REF=Dorofeeva & Gurvich JPCRD 24, (1995),1351} Max Lst Sq. Error Cp @ 200 K ***1.10%*** @ 6000 K 0.78%. C3H6S THIETHANE T11/08C 3.H 6.S 1. 0.G 200.000 6000.000 B 74.14574 1 7.06947595E+00 2.05301871E-02-7.76217807E-06 1.28977841E-09-7.85711593E-14 2 3.91643409E+03-1.43261415E+01 2.75359287E+00 5.34069409E-03 7.31892998E-05 3 -1.02496211E-07 4.22613161E-11 6.32175754E+03 1.42110346E+01 7.84414139E+03 4 505-23-7 1,3-C3H6S2 cyclo 1,3-Dithiolane SIGMA=2 STATWT=1 IA=16.0213 IB=28.4144 IC=41.4931 Nu=3150,3141,3126,3094,3082,3077,1515,1506,1495.5,1335,1302,1234, 1182,1136,1111,993,981,893,883,722,695,682,674,466,403,260,18 HF298=139.172+/-8 kJ REF=Burcat G3B3 {HF298=10.0 kJ estimate REF=Dorofeeva & Gurvich JPCRD 24, (1995),1351} Max Lst Sq Error Cp @ 200 K 0.70%. 1,3-C3H6S2 cy di T05/12C 3.H 6.S 2. 0.G 200.000 6000.000 C 106.21174 1 1.07556321E+01 1.78917108E-02-6.40134592E-06 1.03070607E-09-6.15927792E-14 2 1.17133721E+04-2.97977742E+01 2.10564813E+00 2.25357556E-02 3.88559037E-05 3 -7.27360145E-08 3.24538173E-11 1.48941818E+04 1.91415826E+01 1.67384960E+04 4 2143-61-5 C3H7 n-Propyl Rad CH3CH2CH2* SIGMA=1 STATWT=2 IA=2.5613 IB=9.4162 IC=10.8387 Ir(CH3)=0.4784 ROSYM=3 [V(3)=1253.9 cm-1 REF W. TSANG] Ir(CH2*)=0.278 ROSYM=2 V(3)=0 NU=3258,3161,3119,3112,3047,3033,2938,1536,1528,1500,1490,1436,1379, 1284,1187,1093,1064,930,890,761,465,367 HF298=101.32+/-1. kJ HF0=119.149 kJ REF=Ruscic G3B3 calc. {HF298= 100.5 KJ REF= WING TSANG JACS 107,(1985},2872} Max Lst Sq Error Cp @6000 K 0.55% C3H7 n-propyl A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 B 43.08768 1 6.49636579E+00 1.77337992E-02-6.24898046E-06 9.95389495E-10-5.90199770E-14 2 8.85973885E+03-8.56389710E+00 4.08211458E+00 5.23240341E-03 5.13554466E-05 3 -6.99343598E-08 2.81819493E-11 1.04074558E+04 8.39534919E+00 1.21859256E+04 4 2025-55=0 C3H7 ISO-Propyl Rad CH3-CH*-CH3 SIGMA=2 STATWT=2 IA=2.2406 IB=10.1496 IC=11.3383 (Ir(CH3)=0.4745 ROSYM=3 V(3)=0)x2 Nu=3180,3103(2),3043(2),2959, 2953,1522,1510.5(2),1500,1443,1436,1388,1193,1158,1049,955,949,890,413,361 HF298=90.19+/-2 kJ HF0=108.237 kJ REF=Ruscic G3B3 calc {HF298= 93.3 KJ. REF= WING TSANG JACS 107,(1985),2872} Max Lst Sq Error Cp @ 6000 K 0.62% C3H7 i-propyl A 5/05C 3.H 7. 0. 0.G 200.000 6000.000 B 43.08768 1 5.30597255E+00 1.89854588E-02-6.74315384E-06 1.07993730E-09-6.42785036E-14 2 7.78748910E+03-2.23233935E+00 5.47421257E+00-8.42536682E-03 8.04607759E-05 3 -9.49287824E-08 3.59830971E-11 9.04939013E+03 3.40542323E+00 1.08473019E+04 4 107-08-4 C3H7I 1-IODOPROPANE SIGMA=1 IA=3.3542 IB=66.3574 IC=68.1486 Ir(C2H5)=6.27 V3= 698.5 cm-1 ROSYM=1 Ir(CH3)=0.5292 ROSYM=3 V(3)=698.5 cm-1 REF=Burcat B3LYP/6-311G* NU=2998,2963,2962(2),2904,2880,2868,1460,1456(2), 1433,1380,1344,1279,1195,1167,1075,1036,1012,880,816,764,503,390,263,189 REF=SHIMANOUCHI JPCRD 9 (1980) 1221 HF0=-10.2+/-2. kJ REF= BRAND & al. Chem Phys 76 (1983),114 Max Lst Sq Error Cp @ 6000 K 0.59 %. C3H7I 1-IodoProp T09/11C 3.H 7.I 1. 0.G 200.000 6000.000 B 169.99215 1 9.64323138E+00 1.90458466E-02-6.92574277E-06 1.12516199E-09-6.75990110E-14 2 -8.13891826E+03-1.97058975E+01 5.59384742E+00 1.18914009E-02 4.04775197E-05 3 -5.87764070E-08 2.36345372E-11-6.07843390E+03 5.76072611E+00-3.62947185E+03 4 75-30-9 C3H7I 2-IODOPROPANE SIGMA=1 IA=10.4897 IB=39.9997 IC=47.8429 [Ir=0.5292 ROSYM=3 V(3)=698.5 cm-1 REF=BURCAT B3LYP/6-311G* NU=2997,2978, 2961,2937,2925,2890,2882,1468(2)1459,1428,1389,1378,1325,1210,1153,1113,1020, 937,925,879,409,398,230,217 REF=KLABOE SPECTRACHIMICA ACTA26A (1970), 87 HF0=-20.1+/-2. kJ REF=BRAND & al Chem Phys 76 (1983), 114 Max Lst Sq Error Cp @ 1300 K 0.58%. C3H7I 2-IodoProp T09/11C 3.H 7.I 1. 0.G 200.000 6000.000 B 169.99215 1 8.76103457E+00 1.88584824E-02-6.76191603E-06 1.08988942E-09-6.51616919E-14 2 -9.04162619E+03-1.65828790E+01 6.11592550E+00 8.30479321E-03 4.16116974E-05 3 -5.57726480E-08 2.16225606E-11-7.36612042E+03 1.58801812E+00-4.90590786E+03 4 765-30-0 C3H7N CYCLOPROPYLAMINE (C3H5NH2) SIGMA=2 STATWT=1 IA=5.1447 IB=12.545 IC=14.5358 Ir(NH2)=0.2827 ROSYM=2 V(3)=1800. cm-1 est Nu=3539,3458,3243, 3230,3154,3149,3067,1696,1529,1480,1431,1288,1252,1210,1188,1140,1080,1066,1023, 907,869,848,825,778,410,400 HF298=79.4+/-8. kJ REF=Burcat G3B3 {HF298=77.37 kJ REF=DRAEGER HARRISON AND GOOD JCT 15,,(1983),367} MAX LST SQ ERROR Cp @ 200 K ****1.04 %. C3H5NH2 Cyclopro T03/10C 3.H 7.N 1. 0.G 200.000 6000.000 B 57.09442 1 8.81784254E+00 1.86615029E-02-6.56274879E-06 1.04461603E-09-6.19289262E-14 2 5.06429235E+03-2.49930563E+01 2.35522688E+00 7.49403871E-03 7.81860142E-05 3 -1.13776165E-07 4.76401691E-11 8.02582811E+03 1.47902630E+01 9.54954267E+03 4 503-29-7 C3H7N CY -C3H6N:-H AZETIDINE SiGMA=2 STATWT=1 A0=0.220 B0=0.378 C0=0.382 NU=3358,3003,2961,2932,2920,2871,2862,1499,1458,1450,1341,1321,1252,1244,1196, 1180,1146,1088,1028,990,949,920,910,815,736,648,217 REF=Shaw et.al JPC 94, (1990),118 HF298=23.47 kcal REF=Kamo et al Nippon Kagaknkai Shi 8, (1987),1560 REF TOTAL=Ching-Len Yu & S.H.Bauer Private Communication Max Lst Sq Error Cp @ 200 K ***1.43%***. C3H7N AZETIDINE T12/10C 3.H 7.N 1. 0.G 200.000 6000.000 C 57.09442 1 7.71655825E+00 2.08430791E-02-7.51846443E-06 1.21710515E-09-7.30004975E-14 2 7.40173231E+03-2.05205444E+01 3.72047209E+00-9.49274346E-03 1.21925419E-04 3 -1.56493566E-07 6.25256957E-11 1.03256971E+04 9.61787123E+00 1.18104951E+04 4 108-03-2 C3H7NO2 1-Nitro-Propane STATWT = 1 IA = 9.1692 IB=43.6595 IC=49.7207 Ir(NO2)=4.0478 ROSYM=2. V(3) = 28 cm-1 Ir(CH3) = 0.5148 ROSYM=3 V(3)=1224. cm-1 Ir(C2H5)=5.1717 ROSYM=1 V(3)=3147 cm-1 NU=(3187,3088,3080,3031),2981, 2905,2280,(1907),1567,1447,(1415,1403,1392),1377,1232,1225,(1155,1140,1134,1068, 1052),885,796,727,619,601,569,(474,417,268)*. REF=() values added to IR bands. NIST 97 HF298=-30.702+/-2. kcal REF=Burcat G3B3 {HF298=-29.7 kcal REF= Pedley & Rylance 1977/ Miroshnichenko et al Russ Chem Bul 59,(2010),890} Max Lst Sq Error Cp @ 6000 K 0.64% C3H7NO2 Nitropro T03/10C 3.H 7.N 1.O 2.G 200.000 6000.000 B 89.09322 1 1.25913697E+01 2.14599944E-02-8.04391853E-06 1.32784864E-09-8.05432213E-14 2 -2.14264373E+04-3.77098406E+01 2.69121150E+00 2.87281396E-02 3.11819811E-05 3 -6.31529355E-08 2.78063542E-11-1.76928351E+04 1.83188044E+01-1.54497581E+04 4 627-13-4 C3H7ONO2 NPN n-Propyl-Nitrate SIGMA=1 STATWT=1 IA=9.4815 IB=70.35 1 IC=78.2591 Ir(NO2)= 5.031 ROSYM=2 V(3)=28. cm-1 Ir(CH3)=0.5206 ROSYM = 3 V(3)=1225. cm-1 Ir(C2H5)=5.312 ROSYM=1 V(3)=3147. cm-1 NU=3132,3129,3115, 3093,3075,3062,3052,1752,1548,1534,1530,1524,1445,1438,1362,1333,1329,1278,1196, 1157,1053,1018,930,914,885,778,763,702,612,354,344,236(2) HF298=-43.780+/-2 kcal REF=Burcat G3B3 {HF298=-41.6 kcal REF=Sull Westrum & Sinke; HF298=-44.9+/-3 kcal REF=Osmont Catoire C&F 151,(2007),262} Max Lst Sq Error Cp @ 6000 K 0.64% C3H7NO3 PropylNi T03/10C 3.H 7.N 1.O 3.G 200.000 6000.000 B 105.09262 1 1.33160310E+01 2.33549847E-02-8.72301675E-06 1.43850757E-09-8.72316125E-14 2 -2.84259961E+04-4.06290950E+01 4.69954084E+00 1.74527499E-02 6.53066388E-05 3 -9.90514748E-08 4.08918201E-11-2.46082552E+04 1.10308152E+01-2.20308256E+04 4 1712-64-7 C3H7NO2 IPN IsoPropylNitrate (CH3)2CHONO2 SIGMA=1 STATWT=1 IA=16.4330 IB=47.3072 IC=54.9225 [Ir(CH3)=0.50032 ROSYM=3 V(3)=900. cm-1] Ir(NO2)=5.031 ROSYM=2 V(3)=1800. cm-1 Nu=3153,3146,3140,3129,3109.5,3966,3062,1746,1541, 1526,1515,1511,1448,1433,1406,1377,1331,1216,1173,1148,963,951.5,933,891,862, 764,706,566,456,407,324,266,218 HF298=-47.933+/-2. kcal REF=Burcat G3B3 {HF298=-45.6 kcal REF=Stull Westrum & Sinke; HF298=-48.4+/-3 kcal REF=Osmont Catoire C&F 151,(2007),262} Max Lst Sq Error Cp @ 6000 K 0.53% C3H7NO3 IPN T06/13C 3.H 7.N 1.O 3.G 200.000 6000.000 B 105.09262 1 1.43032214E+01 2.16233097E-02-7.84873295E-06 1.27323650E-09-7.64151528E-14 2 -3.05319763E+04-4.75339207E+01 3.78641559E+00 3.48555531E-02 1.65104819E-05 3 -4.82506924E-08 2.23728614E-11-2.68599035E+04 1.05974065E+01-2.41206844E+04 4 56-45-1 C3H7NO3 L-Serine (amino acid) HO-CH2-CH(NH2)-C(O)OH in gaseous form SIGMA=1 STATWT=1 IA=21.0201 IB=39.3228 IC=49.0949 (Ir(OH)=0.148 ROSYM=1 V(3)=398 cm-1 )x2 Ir(NH2)=0.31245 ROSYM=2 V(3)=1980. cm-1 Ir(COOH)=5.569 ROSYM=1 V(3)=168.3 cm-1 Ir(-CH2-OH)=4.8174 ROSYM=2 V(3)=1166 cm-1. REF=G3B3 calc Nu=3475,3115,2960,2911,2725,2601,2272,2044,1604,1505,1467,1405,1387,1344,1317, 1294,1220,1133,1094,1015,972,922,848,786,772,734,606,532,439,371,303 REF=NIST Webbok IR spectra HF298=-579.107 kJ HF0=-551.829 kJ REF=Burcat G3B3 {HF298=-582.4 kJ REF=Karton Martin et al Theor Chem Acc 133,(2014),1483 W2-F12} {HF298(solid)=-732.73+/-0.28 kJ REF=Sabbah Laffitte Thermochim Acta 23,(1978), 192-195} Max Lst Sq Error Cp @ 6000 K 0.59%. C3H7NO3 amino acidT04/06C 3.H 7.N 1.O 3.G 200.000 6000.000 B 105.09262 1 1.45755473E+01 2.10851418E-02-7.85644255E-06 1.29384001E-09-7.83960916E-14 2 -7.62549936E+04-4.35175784E+01 4.34638172E+00 2.76672808E-02 3.60048951E-05 3 -6.91662973E-08 3.01674302E-11-7.23714743E+04 1.45554423E+01-6.96502187E+04 4 17096-47-8 C3H7N3O5 Methyl-2-Nitroamino-ethyl nitrate (Methyl-NENA) CH3-N(NO2)CH2CH2ONO2 SIGMA=1 STATWT=1 IA=29.2364 IB=188.7796 IC=200.6237 Ir(CH3)=0.51926 ROSYM=3 V(3)=273. cm-1 [Ir(NO2)=5.97 ROSYM=2 V(3)=480. cm-1]x2 Ir(-ONO2)=12.28 ROSYM=1 V(3)=1050. cm-1 Nu=3185,3169,3149,3143,3099,3091,3058,1764,1654,1543, 1536,1514,1507,1481,1442.5,1382,1366,1350,1322.5,1312,1281,1210,1152,1097,1080, 1037,1024,890,865,802,769,759,717,659,618,596,420,378.5,355.5,259,190,163,139, 130 REF=Burcat B3LYP/6-31G(d) HF298=-106.5 kJ REF=NIST 94 HF298(solid)=-149.81 kJ REF=Simmons Int Annu Conf ICT 25th (1994),1-10; HF298(solid)=-186.1 kJ REF=Medard & Thomas Mem. Poudres 139,(1957),195 Max Lst Sq Error Cp @ 6000 K 0.58% C3H7N3O5 MeNENA T 4/13C 3.H 7.N 3.O 5.G 200.000 6000.000 B 165.10490 1 1.84912809E+01 2.64388369E-02-9.79377917E-06 1.60940376E-09-9.74166113E-14 2 -2.12287657E+04-6.10634681E+01 9.42125230E+00 7.93164206E-03 1.08737426E-04 3 -1.49608389E-07 6.01663940E-11-1.66638555E+04-3.82835997E+00-1.28089328E+04 4 16499-18-6 C3H7O N-PROPOXY RADICAL SIGMA=1 STATWT=2 IA=5.5249 IB=16.0730 IC=19.0674 Ir(CH3)=0.5206 ROSYM=3 V3=1200.cm-1 est Nu=3133,3114, 3077,3048,3041,2945, 2885,1539,1528,1513,1443,1401,1386,1353,1301,1226,1110,1097,1000,990,871,798, 558,491,303,(222 CH3 ROT),141 HF298=-8.477+/-2. kcal REF=Burcat G3B3 calc {HF298=-9.0 KCAL REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.58%. C3H7O Propoxy rad T07/10C 3.H 7.O 1. 0.G 200.000 6000.000 B 59.08708 1 8.38041157E+00 1.95206120E-02-6.97374143E-06 1.12144919E-09-6.69467831E-14 2 -8.48625211E+03-1.89916219E+01 4.21934640E+00 7.38556641E-03 6.02825529E-05 3 -8.38680247E-08 3.39623435E-11-6.23491852E+03 8.08139850E+00-4.26576768E+03 4 3958-66-5 C3H7O iso-propoxy radical (CH3)2CHO* SIGMA=2 STATWT=2 IA=9.1329 IB=10.4815 IC=17.3936 [Ir(CH3)=0.52061 ROSYM=3 V(3)=2000. cm-1]x2 Nu=3141.7(2),3127.5, 3121.5,3058,3051,2859,1533.5,1524,1515,1509.5,1433.5,1409,1275,1213,1181,1092, 1062,991,921.5,899.5,811,451,391,355,[246,203 int rot] HF298=-11.38+/-2 kcal REF=Burcat G3B3 {HF298=-12.6 kcal REF=NIST 94; HF298=-12.34 kcal REF=Curran et al "corrected" THERM JPCRD 44(1),(2015),013101-1-29} Max Lst Sq Error Cp @ 6000 K 0.56%. C3H7O iso-propox T12/15C 3.H 7.O 1. 0.G 200.000 6000.000 B 59.08708 1 9.75648312E+00 1.80073414E-02-6.47125189E-06 1.04515875E-09-6.25932151E-14 2 -1.04736442E+04-2.82868993E+01 3.58381906E+00 9.98483519E-03 6.04218846E-05 3 -8.75798110E-08 3.58644103E-11-7.61659748E+03 9.48819708E+00-5.72660566E+03 4 N/A C3H7O+ Methyl Oxirane Protonated (Propylene Oxide Oxonium) SIGMA=1 STATWT=1 IA=5.3157 IB=13.3318 IC=15.2736 Nu=3607,3285,3223,3177,3157,3124,3057,1534, 1516,1491.5,1446,1421,1295,1240,1231.5,1212,1153,1066,1005,947,890,865,771,510, 383,327,227 HF298=648.00+/-8. kJ REF=Burcat G3B3 (thermal) {HF298=626.2 kJ REF=Lias, Liebman, Levine JPCRD 13,(1984),695} Max Lst Sq Error Cp @ 1300 K 0.57% C3H7O+ CyPropyl T12/14C 3.H 7.O 1.E -1.G 298.150 6000.000 B 59.08653 1 8.00791650E+00 1.98766698E-02-7.00852891E-06 1.11739544E-09-6.63134336E-14 2 7.37876008E+04-1.91729839E+01 1.71414238E-01 3.05635474E-02 6.92713138E-06 3 -2.93671651E-08 1.36322114E-11 7.65168794E+04 2.40418371E+01 7.79360419E+04 4 N/A C3H7O+ Cyclo TrimethyleneOxide Protonated (Oxetane) Cation SIGMA=2 STATWT=1 IA=7.4619 IB=7.8696 IC=13.4686 Nu=3628,3234,3231,3192,3146,3143,3137,1548, 1521,1516,1389,1336,1318,1296,1220,1212,1175,1107,1014,982,868,850,847,766,722, 626,150 HF298=640.85+/-8. kJ REF=Burcat.G3B3 {HF298=631.2 kJ REF=Lias et al JPCRD 17,(1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @ 1300 K 0.61%. C3H7O+ CyOxonium T12/14C 3.H 7.O 1.E -1.G 298.150 6000.000 B 59.08653 1 7.43398460E+00 2.04359385E-02-7.22191223E-06 1.15327670E-09-6.85237610E-14 2 7.29613893E+04-1.78357142E+01-1.51555883E+00 3.27175286E-02 8.98977573E-06 3 -3.44443374E-08 1.59853557E-11 7.60548693E+04 3.14505091E+01 7.70760995E+04 4 42953-38-8 C3H7O2 Propyl Peroxy Radical C3H7OO* SIGMA=1 STATWT=2 IA=3.6575 IB=38.8184 IC=40.9001 Ir(CH3)=0.5148 ROSYM=3 V(3)=258 cm-1 Nu=3131,3128,3114,3008,3072, 3057,3050,1543,1531,1527,1521,1444,1424,1343,1330,1266,1207,1172,1156,1053,956, 927,897,768,492,398,235.5,199,114.6 HF298=-10.15+/-2 kcal REF=Burcat G3B3 {HF298=9.0 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.58%. C3H7OO PropylPer T04/10C 3.H 7.O 2. 0.G 200.000 6000.000 B 75.08648 1 9.24489759E+00 2.14800809E-02-7.69335773E-06 1.23945160E-09-7.40911693E-14 2 -9.81187945E+03-2.20401438E+01 6.99488957E+00-7.50355088E-03 1.01250579E-04 3 -1.25012534E-07 4.84675978E-11-7.53004240E+03-2.03740242E+00-5.10764916E+03 4 4399-86-4 C3H7O2 iso-PropylPeroxy radical (CH3)2CHOO* SIGMA=1 STATWT=2 IA=10.6345 IB=20.7075 IC=28.4840 Ir(-OO*)=3.250 ROSYM=1 V(3)=1200 cm-1 [Ir(CH3)=0.5123 ROSYM=3 V(3)=2000. cm-1]x2 Nu=3149,3139,3135,3126,3080,3058,3054,1524,1506, 1501,1495,1431,1414,1371,1346,1215,1202,1161,1131,953,942,892,798,523.5,452,342, 301,[244,204,99.14 int rota] HF298=15.550+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.52%. C3H7O2 iso-peroxy T12/15C 3.H 7.O 2. 0.G 200.000 6000.000 B 75.08648 1 1.19405543E+01 1.83233057E-02-6.60253757E-06 1.06426615E-09-6.35772707E-14 2 -1.32962837E+04-3.57257224E+01 4.12005687E+00 1.69176962E-02 5.01416359E-05 3 -8.05117092E-08 3.39943315E-11-1.01052940E+04 1.00073971E+01-7.82501915E+03 4 4985-58-4 C3H7S Propylthiol Radical C2H5CH2S* SIGMA=1 STATWT=2 IA=3.1580 IB=35.6361 IC=37.2425 Ir(CH3)=1.4885 ROSYM=3 V(3)=1200. cm-1 Ir(C2H5)=4.7212 ROSYM=2 V(3)=2000. cm-1 est. Nu=3119,3114,3089,3057,3044,3032,3019,1536,1530,1518,1462, 1441,1383,1329,1275,1250,1118,1044,985,909,778,726.5,487,366,247 HF298=18.072 kcal {HF298=17.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.56%. C3H7S PropylThiol T12/08C 3.H 7.S 1. 0.G 200.000 6000.000 B 75.15368 1 9.44634005E+00 1.81966887E-02-6.56090105E-06 1.05822368E-09-6.32704728E-14 2 4.61400889E+03-2.20499216E+01 4.99141420E+00 7.15730831E-03 5.95886821E-05 3 -8.37611445E-08 3.41008208E-11 6.91078767E+03 6.42030467E+00 9.09413158E+03 4 N/A C3H7S 2-ThioPropyl Radical CH3CHS*CH3 SIGMA=2 STATWT=2 IA=10.4391 IB=18.6735 IC=26.6875 [Ir(CH3)=2.3544 ROSYM=3 V(3)=2000. cm-1 est]x2 Nu=3142(2),3114, 3108,3050,3043,2993,1533,1527,1517,1512,1446,1423,1268,1252,1192,1084,1031,951, 904,891,607,401,334,268 HF298=16.776 kcal REF=Burcat G3B3 calc {HF298=15.13 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.53%. C3H7S 2-PropylTh T12/08C 3.H 7.S 1. 0.G 200.000 6000.000 B 75.15368 1 1.00648562E+01 1.76507158E-02-6.30933902E-06 1.00955689E-09-6.00306434E-14 2 3.70676812E+03-2.68548811E+01 5.44688365E+00 4.02454323E-03 6.86370552E-05 3 -9.30467949E-08 3.72940720E-11 6.19896293E+03 3.21150996E+00 8.44196279E+03 4 74-98-6 C3H8 PROPANE CH3CH2CH3 SIGMA=2 STATWT=1. IA=2.8899 IB=IC=10.5472 IR=.44202 ROSYM=3. V0=3.29 kcal NU=2977,2962,2887,1476,1462,1392,1158,869,369, 2967,1451,1278,940,2968,2887,1464,1378,1338,1054,922,2973,2968,1472,1192,748 HF298=-25.02+/-0.15 kcal HF0=-19.69 kcal REF=CHAO WILHOIT & ZWOLINSKI JPCRD 2, (1973),427 {HF298=-104.4+/-0.3 REF=ATcT C} MAX LST SQ ERROR CP @ 200 K 0.64% C3H8 g 2/00C 3.H 8. 0. 0.G 200.000 6000.000 B 44.09562 1 6.66919760E+00 2.06108751E-02-7.36512349E-06 1.18434262E-09-7.06914630E-14 2 -1.62754066E+04-1.31943379E+01 4.21093013E+00 1.70886504E-03 7.06530164E-05 3 -9.20060565E-08 3.64618453E-11-1.43810883E+04 5.61004451E+00-1.25900384E+04 4 71-23-8 1-C3H8O 1-PROPANOL C3H7OH SIGMA=1.753 STATWT=1 IAIBIC=1855.1 Ir(CH3)=0.5050 ROSYM=3 V(3)=1004. cm-1 Ir(OH)=0.1361 ROSYM=1 V(3)=279.8 cm-1 Ir(-CH2OH)=1.5635 ROSYM=1 V(3)=1105. Nu=3705,2971,2970,2941,2924,2911,2903, 2877,1465,1462,1461,1459,1394,1388,1330,1255,1227,1180,1075,1056,1003,917,880, 862,524,920,349. T0= 70.0 SIGMA=1.753 IAIBIC=1660.2 Ir=0.4591 ROSYM=3 V(3)=954.64 cm-1 Ir=0.1321 ROSIM=1 V(3)=279.8 Ir=1.493 ROSYM=3 V(3)=808 cm Nu=3680,2940(7),1478,1463,1450(2),1393,1381,890,860,730,463,1341,1299,1272, 1220,1103,1066,1052,971,916 REF=CHAO et. al. JPCRD 15 (1986),1369 HF298=-255.2 kJ HF0=-231.342 kJ REF=TRC(6/87) {HF298=-255.455+/-8. kJ HF0=-231.4 kJ REF=Elke Goos G3B3} Max Lst Sq Error Cp @ 200 K 0.69%. C3H8O 1propanol g 2/00C 3.H 8.O 1. 0.G 200.000 6000.000 B 60.09502 1 8.52377408E+00 2.10371210E-02-7.48398370E-06 1.19958663E-09-7.14873013E-14 2 -3.50702414E+04-1.77857176E+01 5.41877541E+00-5.75566129E-04 8.51215375E-05 3 -1.11060442E-07 4.43007063E-11-3.28368377E+04 5.29974117E+00-3.06933301E+04 4 67-63-0 (CH3)2CHOH 2-PROPANOL SIGMA=3 IAIBIC=1831.0E-117 NU=3650,2940(6),2875,1475(2), 1460(2),1387,1367,1340,1256(2),1153,1130,1072,955(2),940,818,488,427,373 (Ir(CH3)=0.5036 ROSYM=3 V(3)=1399 cm-1)x2 Ir(OH)=0.1281 ROSYM=1 V(1)=30.4 cm-1 V(2)=-86.2 cm-1 V(3)=401.3 cm-1 REF=CHAO et. al. JCPRD 15 (1986),1369 HF298=-272.7 k HF0=-248.59 kJ REF=TRC(6/87) {HF298=-272.8+/-0.35 kJ REF=ATcT C; HF298=-274.5+/-8. kJ REF=Elke Goos G3B3} Max Lst Sq Error Cp @ 200 K 0.56%. C3H8O 2propanol g 2/00C 3.H 8.O 1. 0.G 200.000 6000.000 B 60.09502 1 9.64183701E+00 2.00230715E-02-7.11967189E-06 1.14138950E-09-6.79935249E-14 2 -3.74835623E+04-2.56288343E+01 4.30755345E+00 1.02582798E-02 6.19565411E-05 3 -9.02973802E-08 3.73936384E-11-3.49249212E+04 7.55995822E+00-3.27980843E+04 4 540-67-0 C3H8O Methyl Ethyl Ether CH3-O-C2H5 SIGMA=1 STATWT=1 IA=2.9794 IB=20.2914 IC=21.6736 Nu=3133(3),3060,3024,2988(2),2964.5,1563,1537,1530,1514.5,1505,1451, 1420,1311,1249,1215,1179,1171,1129,1038,876,833,468,289,272,220,116 HF298=-52.735+/-2. kcal REF=Burcat G3B3 {HF298=-216.4+/-0.67 kJ REF=Pilcher Pell et al Trans Faraday Soc 60,(1964),499} Max Lst Sq Error Cp @ 1300 K 0.65% C3H8O CH3OC2H5 T10/14C 3.H 8.O 1. 0.G 200.000 6000.000 B 60.09502 1 7.15200110E+00 2.37478073E-02-8.49654826E-06 1.36768908E-09-8.17023988E-14 2 -3.06402100E+04-1.34121577E+01 6.75149422E+00-1.02904392E-02 1.01750153E-04 3 -1.19247590E-07 4.47256283E-11-2.87771268E+04-2.72739814E+00-2.65371309E+04 4 130000-05-4 C3H8O+ Oxonium Dimethyl Methylene (CH3)2-O=CH2+ SIGMA=2 STATWT=2 IA=9.0930 IB=9.9009 IC=17.5349 Nu=3363,3242.3(2),3229(2),3203,3113(2),1520,1510,1502, 1493.4(2),1466,1448,1284,1268,1193,1147,1112,1012,891,732,671,419,401,271,189, 171,135 HF298=772.823+/-8 kJ REF=Burcat G3B3 (thermal electron) Max lst Sq Error @ 1300 K 0.54% C3H8O+ (CH3)2O=CH2T10/14C 3.H 8.O 1.E -1.G 298.150 6000.000 B 60.09447 1 8.67839202E+00 2.17590005E-02-7.63698179E-06 1.21342751E-09-7.18282028E-14 2 8.86610510E+04-1.98461405E+01 3.64462504E+00 2.27457201E-02 1.85409505E-05 3 -3.57734005E-08 1.47841149E-11 9.07509991E+04 9.46516110E+00 9.29487126E+04 4 6068-96-8 C3H8O2 n-Hydroxyperoxypropane C3H7-OOH SIGMA=1 STATWT=1 IA=4.0138 IB=40.0138 IC=42.4032 Ir(CH3)=0.515 ROSYM=3 V3=1399. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=1479.5 cm-1 Ir(C3H7)=1.835 ROSYM=1 V(3)=258. cm-1 Ir(OH)=0.1281 ROSYM=1 V(3)=30.4 cm-1 Nu=3696,3123,3117,3091,3059,3054,3048,3011,1559,1539, 1530,1525,1442,1431,1388,1348,1326,1270,1204,1163,1059,1040,938,918.5(2),778, 455,403,237 HF298=-43.416+/-2. kcal REF=Burcat G3B3 {HF298=-49.3 kcal REF=Benson JCP 40,(1964),1007 GA; HF298=-45.11 kcal REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.63% C3H8O2 PeroxyPro T02/10C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1 1.04115631E+01 2.13763889E-02-7.55819870E-06 1.20207180E-09-7.11798090E-14 2 -2.68935445E+04-2.35428789E+01 7.08977756E+00-4.86163264E-03 1.03253531E-04 3 -1.33200956E-07 5.30799252E-11-2.44194556E+04 1.74859215E+00-2.18476548E+04 4 3031-75-2 C3H8O2 iso-propyl-hydroxyprtoxy (CH3)2CHOOH SIGMA=1 STATWT=1 IA=10.8101 IB=21.9187 IC=29.6643 Ir(OH)=0.13901 ROSYM=1 V(3)=1500. cm-1 [Ir(CH3)=.5206 ROSYM=3 V(3)=2000. cm-1]x2 Nu=3764,3138.3(2),3130,3118,3055,3047,3032,1529, 1509,1502,1494,1425,1415,1387,1374,1342,1201,1180,1145,959,955,933,907,826,501, 470,350,289,257,[224.5,206,136 int rot] HF298=-48.220+/-2 kcal REF=Burcat G3B3 {HF298=-47.63 kcal Curran et al "corrected" THERM JPCRD 44(1),(2015),013101-1; HF298=-197.1 kJ REF=Khursan & Martemyanov Rus JPC 65,(1991),321} Max Lst Sq Error Cp @ 6000 K 0.50 C3H8O2 isoprpylpoxT12/15C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1 1.27454370E+01 1.99086003E-02-7.08133666E-06 1.13614316E-09-6.77390723E-14 2 -3.01510915E+04-4.22378046E+01 3.00148276E+00 2.48858762E-02 4.19631776E-05 3 -7.66070730E-08 3.33976412E-11-2.65012187E+04 1.31195741E+01-2.42651076E+04 4 109-87-5 C3H8O2 CH3-O-CH2-O-CH3 DiMethoxyMethane SIGMA=1 STATWT=1 IA=5.8896 IB=30.1703 IC=32.9248 Ir(CH3-1)=0.51501 Ir(CH3-2)=0.52847 Ir(CH3O-1)=4.03274 Ir(CH3O-2)=3.4016 ROSYM=3 and 2 V(3)=aprox 900.cm-1 Nu=3151,3143,3096,3131, 3030,3010,2988,2910,1557,1542,1536,1518,1515,1511,1495,1455,1316,1254,1237,1209, 1190,1183,1142,1130,996,974,560,385,326 HF298=-345.967 kJ HF0=-321.133 kJ REF=Burcat G3B3 calc {HF298=-348.2 +/-0.79 kJ REF=Pilcher & Fletcher Trans. Farad Soc 65 (1969),2326; HF298=-82.8+/-2.kcal REF=NIST 94; HF298=-81.83 kcal REF=THERM; HF298=-83.53 kcal REF=THERGAS} Max Lst Sq Error Cp @ 6000 K 0.59%. [Note: This is one of a very large number of possible conformers. It was chosen on basis of a MOPAC PM3 equilibration process.] CH3-O-CH2-O-CH3 A11/04C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1 8.95642008E+00 2.30964860E-02-8.31918887E-06 1.33721431E-09-7.96344608E-14 2 -4.60512444E+04-1.76089627E+01 6.78227799E+00 7.94775082E-03 5.06843864E-05 3 -6.50264081E-08 2.46032899E-11-4.43162724E+04-9.93097382E-01-4.16099797E+04 4 504-63-2 C3H8O2 1,3-propaneiol SIGMA=2 STATWT=1 IA=6.2383 IB=34.6384 IC=37.7703 [Ir(OH)=0.13901 ROSYM=1 V(3)=500. cm-1]x2 Nu=3826(2),3103,3056,3041,3007, 2974,2966,1545,1538,1499,1471,1463,1371,1328,1302,1279.5,1240,1209,1137,1107, 1070,1053,947,888,799,526,367,298.5,270,245,[144,97.67 int.rot] HF298=-97.391 +/-2. kcal REF=Burcat G3B3 {HF298=-95.3 kcal REF=Vasiliu et al JPC C 115, (2011),15702; HF298=-408.+/-5.1 kJ REF=Knauth & Sabbah Struct Chem 1,(1990), 43; HF298=-97.5+/-0.71 kcal REF=Pedley TRC 1994} Max Lst Sq Error Cp @ 6000 K 0.54%. C3H8O2 1,3 p.diol T 8/15C 3.H 8.O 2. 0.G 200.000 6000.000 B 76.09442 1 9.80109351E+00 2.26347414E-02-7.98169079E-06 1.27292056E-09-7.55679995E-14 2 -5.39210763E+04-2.48930511E+01 6.10997053E+00 2.51073452E-03 8.11359124E-05 3 -1.05597637E-07 4.14925158E-11-5.14697951E+04 1.40102657E+00-4.90087743E+04 4 56-81-5 C3H8O3 Glycerol (Glicerin) HOCH2CH(OH)CH2OH SIGMA=2 STATWT=1 IA=14.5951 IB=35.5951 IC=47.1811 [Ir(OH)=0.1411 ROSYM=1 V(3)=700 cm-1]x2 Ir(OH)=0.1472 ROSYM=2 V(3)=700. cm-1 [Ir(CH2OH)=4.4249 ROSYM=1 V(3)=700. cm-1]x2 Nu=[3632], 3626,3572,3079,3045,3013,[2945,2895],1555,1542,1498,[1465,1388],1247,1232,1220, 1192,1123,1092,1055,1037,[919,846,773,659,605,564,550],485,474,429,288 REF=[] IR NIST Webbook + Burcat G3B3 calc. HF298=-577.9+/-1.1 kJ HF0=-552.153 kJ REF=Da Silva et al JCT 20,(!988),1353 {HF298=-580.6 kJ REF=Burcat G3B3 calc HF298(liq)=-669.6+/-0.6 kJ REF= Da Silva JCT 20,(1988),1353} Max Lst Sq Error Cp @ 6000 K 0.44%. C3H8O3 Glycerol T06/06C 3.H 8.O 3. 0.G 200.000 6000.000 B 92.09382 1 1.43043899E+01 1.98820797E-02-7.05141811E-06 1.12196047E-09-6.63290455E-14 2 -7.53417115E+04-4.07500023E+01 1.29036739E+00 6.87295831E-02-8.24160146E-05 3 5.68196772E-08-1.62329302E-11-7.23210175E+04 2.34582202E+01-6.95049979E+04 4 107-03-9 C3H8S 1-Propanethiol C3H7SH SIGMA=1 STATWT=1 IA=3.5050 IB=35.7526 IC=37.7526 Ir(CH3)=0.25788 ROSYM=3 V(3)=1200. cm-1 Ir(C2H5)=4.74137 ROSYM=2 V(3)=272. cm-1 Ir(SH)=1.0538 ROSYM=1 V(3)=600. cm-1 Nu=3123,3119,3109,3078,3067, 3047(2),2677,1539,1531,1524,1516,1441,1395,1340,1291,1261,1144,1082.7,1052,946, 880,853,758,729,351,250 HF298=-15.509 kcal REF=Burcat G3B3 calc {HF298=-16.39 kcal REF=Hubbard & Waddington Rec Trav Chim Pays/Bas 73,(1954),910 HF298=-16.22 kcal REF=Stull Westrum & Sinke 1969)} Max Lst Sq Error Cp @ 6000 K 0.59%. C3H8S PropneThiol T12/08C 3.H 8.S 1. 0.G 200.000 6000.000 B 76.16162 1 8.41486400E+00 2.12012847E-02-7.60842574E-06 1.22412664E-09-7.30427054E-14 2 -1.20300843E+04-1.45109713E+01 6.16937041E+00 9.65265055E-04 7.34728855E-05 3 -9.49322021E-08 3.74834880E-11-1.01659086E+04 3.35868989E+00-7.80438727E+03 4 593-91-9 C3H9Bi Trimethyl Bismuth Bi(CH3)3 SIGMA=3 STATWT=1 IA=25.1012 IB=25.1253 IC=31.9532 [Ir(CH3)=0.4972 ROSYM=3 V(3)=1000. cm-1 as in Sb(CH3)3]x3 Nu=3223(3),3129(3),3124(3),1416(3),1406(3),1267,1245(2),741(2),738,680,677,673, 487,471(2).148,143.2(2) REF=Burcat PM3 MOPAC 2000 HF298=194.+/-14. kJ REF=Martinho Simoes estim Webbook 2009 {HF298=180.07 kJ REF=Burcat PM3 MOPAC 2000} Max Lst Sq Error Cp @ 6000 K 0.40% Bi(CH3)3 T04/09BI 1.C 3.H 9. 0.G 200.000 6000.000 E 254.08394 1 1.25896245E+01 1.91620235E-02-6.59308043E-06 1.03250124E-09-6.04684288E-14 2 1.83178400E+04-3.48562333E+01 1.74489586E+00 6.47396133E-02-8.28012991E-05 3 5.95219422E-08-1.70745520E-11 2.05569697E+04 1.73400580E+01 2.33327039E+04 4 75-50-3 C3H9N TriMethylAmine SIGMA=3 STATWT=1 IA=9.6661 IB=9.6680 IC=17.0754 [Ir=0.50032 ROSYM=3 V(3)=1200. cm-1]x3 Nu=3119.5(2),3114,3077,3072(2),2938, 2921(2),1541(2),1533,1519.5,1510.5(2),1509,1467.5(2)1321.7(2),1224,1135.5(2), 1083,1071(2),841,426(2),356 REF=NIST Benchmark calc=Burcat G3B3 HF298=-24.023 +/-0.62 kJ REF=ATcT C 2011 {HF298=-24.84+/-8. kJ REF=Burcat G3B3; HF298=-23.60 kJ REF=TRC 94} Max Lst Sq Error Cp @ 6000 K 0.59%. C3H9N (CH3)3N T08/11C 3.H 9.N 1. 0.G 200.000 6000.000 B 59.11030 1 8.17468853E+00 2.39415116E-02-8.51020126E-06 1.36370054E-09-8.12013618E-14 2 -7.24166160E+03-2.02309937E+01 4.83906364E+00 8.79657457E-03 6.09136620E-05 3 -8.20740088E-08 3.24132066E-11-5.11431023E+03 2.93265988E+00-2.88928632E+03 4 43625-65-6 C3H9O+ Oxonium trimethyl (CH3)3O+ SIGMA=3 STATWT=1 IA=9.9881 IB=9.9933 IC=17.8419 Nu=3237(2),3232,3213(2),3212,3105,3101(2),1521.2(2),1515(2), 1496.5(2),1487,1469.7(2),1277(2),1229,1152.2(2),1122,930.6(2),734,404(2),299, 198,195.5,148 HF298=541.716+/-8. kJ REF=Burcat G3B3 (thermal Electron) {HF298=536+/-15 kJ REF=Neguyen Bouchoux JPC 100,(1996),2089 (stationary electr)} Max Lst Sq Error Cp @ 1300 K 0.62%. C3H9O+ (CH3)3O+ T10/14C 3.H 9.O 1.E -1.G 298.150 6000.000 B 61.10241 1 7.59728406E+00 2.54784347E-02-8.99285110E-06 1.43435890E-09-8.51363342E-14 2 6.09096282E+04-1.64610245E+01 4.51970904E+00 1.18541575E-02 4.97969882E-05 3 -6.52816266E-08 2.45428621E-11 6.29561255E+04 5.10913040E+00 6.51530878E+04 4 N/A C3H9O+ n-Protonated Propanol cation n-C3H7OH2+ (Oxonium) SIGMA=1 STATWT=1 IA=3.4407 IB=23.8688 IC=25.5576 Ir(CH3)=0.5214 ROSYM=3 V(3)=3200. cm-1 Ir(H2O-CH2-)=4.718 ROSYM=1 V(3)=2000. cm-1 Nu=3681,3589,3213,3160,3147,3130, 3113,3073,3053,1690,1538,1528,1519(2),1450,1410,1349,1336,1273,1203,1161,1017, 984,914,885,786,732,687,401,249,234 HF298=501.846+/-8. kJ (thermal Electron). REF=Burcat G3B3 {HF298=482 kJ (Thermal Electron) REF=Lias et al JPCRD 17, (1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @ 1300 K 0.63%. C3H9O+ n-C3H7OH2+ T 4/15C 3.H 9.O 1.E -1.G 298.150 6000.000 B 61.10241 1 9.44845876E+00 2.35494635E-02-8.48735271E-06 1.36974058E-09-8.18959901E-14 2 5.54563517E+04-2.49192675E+01 1.57568968E+00 2.98650264E-02 1.75864292E-05 3 -4.05058476E-08 1.72771164E-11 5.84771733E+04 1.97302170E+01 6.03578563E+04 4 N/A C3H9O+ i-Protonated Propanol cation (CH3)2CHOH2+ (Oxonium) SIGMA=2 STATWT=1 IA=10.9457 IB=11.1225 IC=19.1610 Ir(H2OCH-)=3.947 ROSYM=1 V(3)=2000. cm-1 Nu=3689,3593,3169,3158,3141,3132,3128,3065,3060,1690,1516(3),1495,2451,1439, 1343.6,1230,1187,1108,962,936,908,869,741,544,428,354,350,265,228 HF298=481.809 +/-8 kJ Thermal Electron REF=Burcat G3B3 {HF298=463. kJ (thermal electron) REF=Lias et al JPCRD 17,(1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @ 1300 K 0.53%. C3H9O+ i-C3H7OH2+ T 4/15C 3.H 9.O 1.E -1.G 298.150 6000.000 B 61.10241 1 9.57409469E+00 2.31713068E-02-8.17316606E-06 1.29960391E-09-7.68969622E-14 2 5.19914246E+04-2.52943675E+01 2.25481526E+00 3.15666564E-02 9.08108465E-06 3 -3.10362905E-08 1.39286765E-11 5.46444712E+04 1.55201868E+01 5.67452562E+04 4 121.45-9 C3H9PO3 TriMethyl Phosphite (CH3O)3P SIGMA=3 STATWT=1 IA=36.102 IB=39.6581 IC=62.8149 [Ir(CH3O-)=3.7003 ROSYM=1 V(3)=600. cm-1]x3 Nu=3156,3144(2),3135, 3099,3090,3066.3,3028(2),1536.4(2),1533,1523,1522(2),1501(2),1488,1211(2),1201, 1187.5(2),1178,1098,1070,1052,765,755,718,499,402,359,271,240,184,132,126,101.3 [98,84,63 interal rotation] HF298=-165.59+/-2 kcal REF=Burcat G3B3 {HF298=-167+/-5. kcal REF=Pedley Rylance 1977; HF298=-166.0 kcal REF=Hartley et al Quarterly Reviews Chem. Soc 17,(1963),204; HF298=-699.0 kJ REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 6000 K 0.55%. C3H9PO3 (MeO)3P T 7/16C 3.H 9.P 1.O 3.G 200.000 6000.000 B 124.07552 1 1.40266011E+01 2.71012505E-02-9.79383395E-06 1.57511719E-09-9.37835608E-14 2 -8.96624429E+04-3.62698050E+01 1.10860674E+01 8.10188867E-03 6.61051088E-05 3 -8.45223535E-08 3.20446400E-11-8.74251928E+04-1.42428758E+01-8.33276477E+04 4 90761-21-0 C3H9PO3+ Phosphorous acid trimethyl ester cation SIGMA=3 STATWT=2 IA=39.0111 IB=39.0887 Ic=74.3313 [Ir(CH3)=0.51547 ROSYM=3 V(3)=680. cm-1]x3 Nu=3221.7(3),3202(3),3101(3),1514(3),1509.3(3),1489.4(3),1186.3(3),1168.5(3), 1043(3),819.3(2),670,410,384(2),234,163(2),94.5,91.4,86.6,[71,63,58.4 int rot] HF298=107.755+/-8. kJ REF=Burcat G3B3 thermal electron Max Lst Sq Error Cp @ 1300 K 0.51%. The electron is taken into acount but appears only in the therm.dat polynomial file and in the 9 term (NEWNASA) polynomial. C3H9PO3+ (CH3O)3P+T 7/16 WARNING Missing E G 298.150 6000.000 B 124.07497 1 1.47566876E+01 2.58667672E-02-9.15297579E-06 1.46249830E-09-8.69184379E-14 2 6.47471610E+03-4.41714462E+01 9.05909479E+00 2.40681583E-02 2.83884688E-05 3 -4.76721278E-08 1.90024648E-11 9.02357838E+03-1.01801200E+01 1.29598738E+04 4 73240-56-9 C3H9PO3- Phosphorous acid trimethyl ester anion SIGMA=3 STATWT=2 IA=32.4262 IB=53.3754 IC=77.2109 [Ir(CH3O)=3.7003 ROSYM=1 V(3)=900. cm-1]x3 Nu=3150, 3039,2983,2897(2),2883(2),2971,2962,1541,1532(2),1511(3),1493.6(2),1470,1207(2), 1202,1187(2),1174,1139,1120.5,1079.5,692,484.5,433,341,334,292,281,169,150,129, 125,121,[114,71,67.5 intern rotation] HF298=-554.94+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.54%. The electron is taken into acount but appears only in the therm.dat polynomial file and in the 9 term (NEWNASA) polynomial. C3H9PO3- T 7/16 WARNING! Missing E G 298.150 6000.000 B 124.07607 1 1.53860900E+01 2.61911320E-02-9.53433742E-06 1.54032420E-09-9.19903877E-14 2 -2.85880823E+05-4.19674496E+01 1.01910843E+01 2.63281591E-02 1.64582413E-05 3 -3.20572869E-08 1.25710205E-11-2.83551723E+05-1.11814873E+01-2.79255057E+05 4 512-56-1 C3H9PO4 TriMethylPhosphate (CH3O)3P=O SIGMA=3 STATWT=1 IA=45.3662 IB=48.1813 [IC=65.3342 Ir(CH3O-)=2.0824 ROSYM=3 V(3)=860. cm-1]x3 Nu=3169.2(3),3244.5(3),3064.6(3),1535,1532.8(2),1522.7(3),1499(2),1496,1313, 1212.5,1210.1(2),1187.7(3),1104,1086.5,1070,848,831,719,507,493,440,364,341, 239.5,214.5,178,134.5,117,105,[86.3,79,55.3 internal rotation] HF298=-251.099 +/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.50%. C3H9PO4 (CH3O)3PO T 8/16C 3.H 9.P 1.O 4.G 200.000 6000.000 B 140.07492 1 1.68457293E+01 2.68084987E-02-9.50011926E-06 1.51325124E-09-8.97584083E-14 2 -1.33675455E+05-5.59609284E+01 8.52357625E+00 3.26000572E-02 2.18654464E-05 3 -4.81256714E-08 2.07141931E-11-1.30455330E+05-8.60255309E+00-1.26357202E+05 4 40200-59-7 C3H9P Propyl Phosphine C3H7PH2 SIGMA=1 STATWT=1 IA=3.8243 IB=37.3964 IC=39.0549 Ir(CH3)=0.51547 ROSYM=3 V(3)=1400. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=2000. cm-1 Nu=3112(2),3098,3063,3048,3038,3030.5,2388,2375,1522,1514,1514, 1506,1486,1427,1380,1334,1258,1252,1128,1116,1083,1047,922,905.5,823,772.5,707, 676,343,255,214,[159,102 internal rotation] HF298=-54.087+/-8 kJ REF=Burcat G3B3 {HF298=-57.4 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8935} Max Lst Sq Error Cp @ 200 K 0.60%. C3H9P C3H7PH2 T 7/16C 3.H 9.P 1. 0.G 200.000 6000.000 B 76.07732 1 1.09354884E+01 2.23718439E-02-8.05402628E-06 1.29825124E-09-7.75797893E-14 2 -1.19115451E+04-3.20417616E+01 4.49261276E+00 1.05287009E-02 7.40099487E-05 3 -1.06078836E-07 4.35215513E-11-8.77731066E+03 8.16778168E+00-6.50508184E+03 4 110596-55-9 C3H9P+ Propyl Phosphine cation C3H7PH2+ SIGMA=1 STATWT=2 IA=3.7242 IB=36.8411 IC=38.6812 Ir(CH3)=0.51547 ROSYM=3 V(3)=1200. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=1800. cm-1 Nu=3148,3137,3109,3093,3062,3057,2979, 2540,2493,1516,1510,1502,1436,1414,1371,1333,1258,1219,1113,1075,1048,1020,902, 853,743,719,606,532.5,336,245,199,[134,100 internal rotation] HF298=805.47+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.57%. C3H9P+ C3H7PH2+ T 7/16C 3.H 9.P 1.E -1.G 298.150 6000.000 B 76.07677 1 1.10716349E+01 2.20243223E-02-7.87429855E-06 1.26315735E-09-7.52208998E-14 2 9.16207652E+04-3.17856992E+01 4.79868097E-01 4.62335055E-02-2.08134765E-05 3 -4.97061815E-09 5.48031615E-12 9.48683362E+04 2.43290805E+01 9.68752218E+04 4 N/A C3H9P- Propyl Phosphine anion C3H7PH2- SIGMA=1 STATWT=2 IA=3.8243 IB=37.3964 IC=39.0549 Ir(CH3)=0.51547 ROSYM=3 V(3)=480. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=600. cm-1 Nu=3202,3115,3080,3050,3024,2992,2971, 2293,2202,1514,1501,1485,1473,1392,1324,1308,1205,1110,1106,1023,897.5,867,733, 480,366,326,269,261,246,87.2,56.6[54.54,46 internal rotation] HF298=104.428 +/-8. kJ thermal electron REF=Burcat G3B3 Max Lst sq Error Cp @ 1300 K 0.53%. C3H9P- C3H7PH2- T 7/16C 3.H 9.P 1.E 1.G 298.150 6000.000 B 76.07787 1 1.13819067E+01 2.16707928E-02-7.72582204E-06 1.23659297E-09-7.35137510E-14 2 7.57286249E+03-2.57364869E+01 7.89409782E+00 2.04363629E-02 1.34111128E-05 3 -2.49397643E-08 9.68814751E-12 9.22399844E+03-4.69255728E+00 1.25597299E+04 4 594-09-2 C3H9P TriMethylPhosphine (CH3)3P SIGMA=3 STATWT=1 IA=14.779 IB=14.886 IC=23.0704 Nu=3130(3),3116(3),3038,3037(2),1515,1506.3(2),1495.5(2),1491,1373, 1347.5(2),996,976(2),854(2),806,696(2),638,289,250,245,205,199,182 HF298=-23.142+/-2. kcal REF=Burcat G3B3 {HF298=-24.+/-1 kcal REF=Lias et al JPCRD 17,(1988), Suppl 1; HF298=-23.2 kcal REF=Hartley et al Quarterly Reviews Chem. Soc 17,(1963),204; HF298=-101.1 kJ REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 6000 K 0.54%. C3H9P TriMethyl T 7/16C 3.H 9.P 1. 0.G 200.000 6000.000 B 76.07732 1 1.00424790E+01 2.33767459E-02-8.25214764E-06 1.31610296E-09-7.81053526E-14 2 -1.64720599E+04-2.76962794E+01 4.21962555E+00 2.40514594E-02 2.76020426E-05 3 -5.21376131E-08 2.26695605E-11-1.41240641E+04 6.05574752E+00-1.16454401E+04 4 29997-99-7 C3H9P+ TrimethylPhosphine cation (CH3)3P+ SIGMA=3 STATWT=2 IA=14.4546 IB=14.4556 IC=25.8538 [Ir(CH3)=0.51547 ROSYM=3 V(3)=680. cm-1]x3 Nu=3167.2(3),3136,3133(2),3042,3037.7(2),1470,1448(2),1433.3(2),1424,1364, 1338.5(2),998(2),985,824,822.2(2),751(2),618,234.3(2),228,[157,149,126 int rot] HF298=671.43+/-8. kJ thermal electron REF=Burcat G3B3 {HF298=671 kJ thermal electron REF=Lias et al JPCRD 17,(1988), Suppl 1} Max Lst Sq Error Cp @ 6000 K 0.51%. C3H9P+ (CH3)3P+ T 7/16C 3.H 9.P 1.E -1.G 298.150 6000.000 B 76.07677 1 9.87513076E+00 2.19849866E-02-7.70292096E-06 1.22203886E-09-7.22471989E-14 2 7.62438263E+04-2.40254820E+01 3.91779444E+00 3.43554470E-02-1.19385205E-05 3 -4.95878700E-09 3.93105405E-12 7.81723451E+04 7.93312873E+00 8.07540072E+04 4 N/A C3H9P- TriMethylPhosphine anion (CH3)3P- SIGMA=3 STATWT=2 IA=16.3017 IB=23.0304 IC=29.6842 [Ir(CH3)=0.51547 ROSYM=3 V(3)=680. cm-1]x3 Nu=3149,3136,3167.2(2),3033,3029,3016,2967.7(2),1494,1488,1482,1474,1451,1447, 1302,1288,960,874,831,806,707.5,666,629,314,283,238,185,165,144,[112,97,50.2 int rotation] HF298=106.98+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.46%. C3H9P- (CH3)3P- T 7/16C 3.H 9.P 1.E 1.G 298.150 6000.000 B 76.07787 1 1.15913494E+01 2.03846996E-02-7.10813242E-06 1.12365391E-09-6.62524073E-14 2 8.15691452E+03-2.91520834E+01 6.88181286E+00 3.57612489E-02-2.91885661E-05 3 1.72066386E-08-4.73581627E-12 9.45148754E+03-5.14969403E+00 1.28666632E+04 4 594-10-5 C3H9Sb TriMethyl Antimon Sb(CH3)3 SIGMA=3 STATWT=1 IA=22.4145 IB=22.4149 IC=28.8903 [Ir(CH3)=0.4587 ROSYM=3 V(3)=325.3 cm-1]x3]x3 HF298=9.2+/-1.03 kcal REF=Allendorf & Melius JPC A 110,(2006),5910 Max Lst Sq Error Cp @ 6000 K 0.54% SB(CH3)3 T04/09SB 1.C 3.H 9. 0.G 200.000 6000.000 B 166.86356 1 1.06182218E+01 2.18958190E-02-7.80204951E-06 1.25201509E-09-7.46171333E-14 2 -1.74686603E+02-2.48860995E+01 6.79004650E+00 1.80286318E-02 2.81660699E-05 3 -4.64556708E-08 1.93603118E-11 1.63764483E+03-1.51504424E+00 4.62959333E+03 4 16571-41-8 C3H9Si TrimethylSilyl Si(CH3)3 radical SIGMA=3 STATWT=2 IA=15.5667 IB=15.5800 IC=27.4406 [Ir(CH3)3=0.51547 ROSYM=3 V(3)=1700. cm-1]x3 Nu=3129(3),3104(3),3026.3(3),1489,1476.3(2),1470.5(2),1463,1310,1296.6(2),890, 879(2),726(2),703,686,683,587,223,198(2),[154,143,138 internal rotation] HF298=5.778+/-2 kcal REF=Burcat G3B3 {HF298=3.12 kcal REF=Chemkin database; HF298=16.4+/-6. kJ REF=Kelinivsky, Gutman et al JPC 98(38),(1994),9551} Max Lst Sq Error Cp @ 6000 K 0.46%. C3H9Si (CH3)3Si T 1/16C 3.H 9.SI 1. 0.G 200.000 6000.000 B 73.18906 1 1.29515643E+01 1.94125926E-02-6.82129961E-06 1.08463232E-09-6.42372179E-14 2 -2.71011693E+03-4.25033336E+01 2.25569719E+00 4.11615885E-02-3.74186755E-06 3 -3.05031228E-08 1.73909570E-11 4.90674794E+02 1.42578401E+01 2.90758590E+03 4 28927-31-3 CH3H9Si+ TriMethylSilyl cation HF298=630+/-6. kJ thermal electr. REF=Allendorf Melius JPC 96,(1992),428 {HF298=623.5+/-2.3 kJ thermal electron REF=Davalos & Baer JPC A 110(37),(2006),8572} DFT calculations= TS. 993-07-7 C3H10Si TriMethylSilane (CH3)3SiH SIGMA=3 STATWT=1 IA=16.0255 IB=16.0309 IC=27.2170 [Ir(CH3)=0.51547 ROSYM=3 V(3)=1700. cm-1]x3 Nu=3120.6(2), 3118.4(2),3115(2),3040(3),2187,1491,1484(2),1473(2),1471,1321,1311.5(2), 931.8(2),893,867(2),702.5(2),695,629.3(2),608,240,203,200,[166,156,145 int rot] HF298=-36.614+/-2 kcal REF=Burcat G3B3 {HF298=-39.40 kcal REF=Chemkin database HF298=-31.1+/-2 kJ ??? (units error?) REF=Kalinovski, Gutman et al JPC 98(38), (1994),9551} Max Lst Sq Error Cp @ 6000 K 0.48% C3H10Si (CH3)3SiH T 1/16C 3.H 10.SI 1. 0.G 200.000 6000.000 B 74.19700 1 1.36557402E+01 2.15902815E-02-7.63588766E-06 1.21967629E-09-7.24704595E-14 2 -2.45036885E+04-4.80222398E+01 1.54167973E+00 4.58002687E-02-3.75172564E-06 3 -3.40726481E-08 1.92397652E-11-2.08287083E+04 1.64427063E+01-1.84247750E+04 4 1115-12-4 C3N2O Oxopropandinitrile NC-CO-CN SIGMA=2 STATWT=1 IAIBIC=14666. E-117 NU=2230,1711,712,553,127.5,307,712,208.2,2230,1124,550,245.2 HF298=247.5+/-6.4 kJ HF0=246.5+/-6.4 kJ REF= Dorofeeva et al, 30, (2001), 475 Max Lst Sq Error Cp @ 1300 K 0.45% C3N2O NC-CO-CN T 6/03C 3.N 2.O 1. 0.G 200.000 6000.000 B 80.04498 1 1.02505353E+01 5.52056426E-03-2.08011128E-06 3.46449568E-10-2.11883184E-14 2 2.60628607E+04-2.36322120E+01 2.90255868E+00 3.60774698E-02-5.74096105E-05 3 4.90465390E-08-1.66007074E-11 2.77164324E+04 1.21451730E+01 2.97672382E+04 4 1116-01-4 C3N3P TriCyanoPhosphine P(CN)3 SIGMA=3 STATWT=1 IA=36.9141 IB=36.9846 IC=64.095 Nu=2319,2314.3(2),651.7(2),600,462,490.5(2),307.3(2),289.5,129, 104.7(2) HF298=113.222+/-2 kcal REF=Burcat G3B3 {HF298=470.0 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925} Max Lst Sq Error Cp @ 700 & 1300 K 0.37%. C3N3P P(CN)3 HF T 7/16C 3.N 3.P 1. 0.G 200.000 6000.000 B 109.02608 1 1.30955407E+01 5.51995105E-03-2.04552545E-06 3.37000191E-10-2.04568599E-14 2 5.25494699E+04-3.49366871E+01 2.08559151E+00 6.47561915E-02-1.28361024E-04 3 1.21108316E-07-4.27025653E-11 5.43900578E+04 1.54522781E+01 5.69751973E+04 4 N/A C3N3P+ TriCyanoPhosphine cation P(CN)3+ SIGMA=3 STATWT=2 IA=IB=37.1175 IC=71.1943 Nu=2263,2228.2(2),766.3(2),561,422.2(2),388,270(2),261,112,100.5(2) HF298=1599.627+/-8 kJ Thermal electron REF= Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 31%. C3N3P+ P(CN)3+ T 7/16C 3.N 3.P 1.E -1.G 298.150 6000.000 B 109.02553 1 1.32749133E+01 5.39325591E-03-2.00819146E-06 3.31889424E-10-2.01902055E-14 2 1.87881242E+05-3.44813531E+01 5.84265054E+00 3.89393519E-02-6.45912839E-05 3 5.47230266E-08-1.79420682E-11 1.89388079E+05 9.54439724E-01 1.92389810E+05 4 N/A C3N3P- Tricyanophosphorus anion P(CN)3- SIGMA=3 STATWT=2 IA=29.3738 IB=51.2191 IC=74.5485 Nu=2260,2166.3,2151,613,492,464.5,439,360,319,285,238, 226,112,110,70 HF298=315.715+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst sq error Cp @ 6000 K 0.28%. C3N3P- P(CN)3- T 9/16C 3.N 3.P 1.E 1.G 298.150 6000.000 B 109.02663 1 1.37475898E+01 4.94363652E-03-1.83964325E-06 3.03902518E-10-1.84819064E-14 2 3.34070538E+04-3.63717002E+01 7.38011822E+00 3.51258300E-02-6.06623556E-05 3 5.31045816E-08-1.78111705E-11 3.46493673E+04-6.30965632E+00 3.79715702E+04 4 504-64-3 C3O2 SIGMA=2 STATWT=1 B0=0.73337 REF=JANAF 68 Nu=2196,786,2258,1573,573(2), 550(2),61(2) REF=Shimanouchi Webbook HF298==95.59+/-1.4 kJ REF=ATcT C 2011 {HF298=-93.638 kJ REF= JANAF 68 & TRC 84} Max Lst Sq Error Cp @ 1300 K 0.45%. C3O2 T 8/11C 3.O 2. 0. 0.G 200.000 6000.000 B 68.03090 1 8.46176549E+00 4.81552009E-03-1.80930446E-06 3.00786689E-10-1.83722057E-14 2 -1.45616982E+04-1.70606251E+01 2.19668764E+00 3.14552691E-02-5.07457314E-05 3 4.35792790E-08-1.47351087E-11-1.31806283E+04 1.32984840E+01-1.14967689E+04 4 62449-78-9 C3O2+ Carbon Suboxide cation O=C=C=C=O SIGMA=2 STATWT=2 IB=38.8802 Nu=2238, 2187,1642,746,541,536.5,513,482,139,102 REF=Burcat B3LYP/6-31G(d) HF298=935.95 +/-1.41 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.41%. C3O2+ O=C=C=C=O+ T10/11C 3.O 2.E -1. 0.G 298.150 6000.000 B 68.03035 1 8.54631381E+00 4.72834738E-03-1.77506927E-06 2.94933123E-10-1.80078849E-14 2 1.09500948E+05-1.78660776E+01 3.18051717E+00 2.60857144E-02-3.84507748E-05 3 3.09475871E-08-9.98652669E-12 1.10743837E+05 8.45459658E+00 1.12568269E+05 4 12184-80-4 for cyclo C4 STATWT=1 or 78015-07-3 or 452912-00-4 C4 singlet Linear? SIGMA=2 STATWT=1 B0=0.1640945 Nu=2052,1546,941,502,339, 214.8,171 REF=B3LYP/6-31G(d) HF0=1046.544+/-8. kJ REF=Karton Tarnopolsky and Martin Mol. Phys. 107,(2009),977 (HF0=1080.7+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.40%. C4 singlet T05/09C 4. 0. 0. 0.G 200.000 6000.000 B 48.04280 1 7.40814694E+00 3.01895448E-03-1.14910268E-06 1.92636047E-10-1.18334627E-14 2 1.24380520E+05-1.40637637E+01 3.68331740E+00 1.73134716E-02-2.61612090E-05 3 2.24303657E-08-7.80714433E-12 1.25295090E+05 4.41423439E+00 1.26972309E+05 4 12184-80-4 for cyclo C4 STATWT=1 or 78015-07-3 or 452912-00-4 C4 triplet2 STATWT=3 B0=0.1645874 NU=2132,1599,944,399.6(2),185.4(2) T0=2680. STATWT=2 T0=4030. STATWT=6 T0=6620. STATWT=1 T0=7500. STATWT=2 T0=9360. STATWT=6 T0=11380. STATWT=8 T0=26385. STATWT=2 HF298=1059.72+/-8 kJ REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 {HF298=1033.9 kJ REF=TSIV; HF298=1050.2+/-18 kJ REF=Van Orden and Saykally Chem.Rec 98,(1998),2313. HF298=1090.0+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.46%. C4 triplet T05/09C 4. 0. 0. 0.G 200.000 6000.000 B 48.04280 1 5.82677899E+00 5.83329662E-03-2.15836958E-06 3.43725387E-10-2.02423736E-14 2 1.25415411E+05-4.21229950E+00 3.68513415E+00 1.84222993E-02-3.11974431E-05 3 2.96449807E-08-1.07297820E-11 1.25758840E+05 5.42249286E+00 1.27454267E+05 4 51104-87-1 C4Cl2 DichloroButadiyne DichloroDiacetylene ClCC-CCCl SIGMA=2 STATWT=1 IB=161.6125 Nu=2365,2259,1236,766,570(2),391,308(2),207(2),83.84(2) HF298=453.592 kJ HF0=447.208 kJ REF=Burcat G3B3 calc MP2(full)/SCF=QC Max Lst Sq Error Cp @ 1300 K 0.35%. C4CL2 A04/05C 4.CL 2. 0. 0.G 200.000 6000.000 B 118.94820 1 1.17620201E+01 4.49306295E-03-1.68019233E-06 2.78485278E-10-1.69756991E-14 2 5.05450809E+04-3.06261220E+01 3.66699045E+00 4.35315160E-02-7.95853289E-05 3 7.22522258E-08-2.50290031E-11 5.20982332E+04 7.46823673E+00 5.45542220E+04 4 87-68-3 C4Cl6 Perchloro-1,3-butadiene SIGMA=2 STATWT=1 Ia=112.8514 Ib=223.0034 Ic=233.3445 Nu=1660,1620,1160,965,924,835,791,656,594,577,423,395(2),382,298, 290,242.200,175,122,113,65.9,64.5,22.76 HF298=-1.723 kcal REF=Burcat G3B3 {REF=MOPAC6 PM3 calc. HF298=-23.1 kcal REF=THERGAS est.; HF298=-2.55 kcal REF=PM3 est} Max Lst Sq Error Cp @ 1200 K 0.32% ** Internal rotation not considered because it causes Cp to decrease after 3500 K ** C4Cl6 T05/08C 4.CL 6. 0. 0.G 200.000 6000.000 B 260.75900 1 2.23979483E+01 5.67753623E-03-2.20996490E-06 3.75846575E-10-2.33151681E-14 2 -8.68022182E+03-7.59757574E+01 4.85061497E+00 7.52936586E-02-1.16517120E-04 3 9.05747007E-08-2.79838037E-11-4.79618062E+03 9.69821949E+00-8.67042315E+02 4 1441-56-1 C4D6 1,3 Butadiene-d6 CD2=CD-CD=CD2 SIGMA=2 STATWT=1 IA=3.2783 IB=22.9693 IC=26.2477 Ir=1.795 ROSYM=1 V(3)=524. cm-1 Nu=2320(2),2266,2250,2218,2210, 1580,1520,1196,1048,1045,1005,918,799,769,746,741,718,705,603,439,381,250 HF298=15.52+/-2.5 kcal REF=Burcat G3B3 vib=Shimanouchi Webbook Max Lst Sq Error Cp @ 1300 K 0.65%. C4D6 1,3-butadieneT10/13C 4.D 6. 0. 0.G 200.000 6000.000 B 60.12741 1 1.18511851E+01 1.49235119E-02-5.59314802E-06 9.27122083E-10-5.65458470E-14 2 2.54809398E+03-3.71263297E+01 1.03220185E+00 3.94138837E-02-1.92341082E-05 3 -4.09443873E-09 4.93458667E-12 5.92604180E+03 2.03647379E+01 7.80992265E+03 4 64788-23-4 C4F2 PerfluoroButadiyne PerfluoroDiacetylene FCC-CCF SIGMA=2 STATWT=1 IB=79.7196 Nu=2487,2390,1457,1100,569,523(2),344(2),292(2),121(2) HF298=215.31 HF0=210.191 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.40% C4F2 A04/05C 4.F 2. 0. 0.G 200.000 6000.000 B 86.03961 1 1.10453397E+01 5.13392597E-03-1.91094842E-06 3.15777482E-10-1.92092174E-14 2 2.20569787E+04-2.97095866E+01 2.65028548E+00 4.59479327E-02-8.43662381E-05 3 7.74072161E-08-2.70743107E-11 2.36682868E+04 9.76166049E+00 2.58955296E+04 4 685-63-2 C4F6 PERFLUORO 1-3 BUTADIENE SIGMA=1 SIGMAR=2 IA=42.1018 IB=80.1264 IC=116.0475 IR=132.823 V(3)=2850. NU=1796,1381,1138,933,702,660,529,464,396, 375,329,181,1765,1329,1189,972,633,547,520,422,293,259,204 REF=WURREY, BUCY AND DURIG HF298=-240. KCAL REF=Atkinson & Stedman J. Chem. Soc (1962),512 MAX LST SQ ERROR @ 1200 K 0.50 % . C4F6 1,3-ButadienT 3/10C 4.F 6. 0. 0.G 200.000 6000.000 B 162.03322 1 2.00972957E+01 7.55273478E-03-3.05215313E-06 5.30089577E-10-3.33123744E-14 2 -1.28330353E+05-7.20589097E+01 3.99557938E-01 7.80739795E-02-1.09045918E-04 3 7.94831747E-08-2.38161391E-11-1.23543688E+05 2.61118917E+01-1.20772000E+05 4 697-11-0 C4F6 PERFLUOROCYCLOBUTENE SIGMA=2 IA=53.90 IB=64.95 IC=87.73 NU=1799,1418, 1387,1136,966,684,469.2,286,1182,493,337,174,98,1282,638,187,146,1259,1171,983, 579,429,238,217 REF=NIELSEN AND EL-SABEN JCP 23,(1955),324 HF298=-289.4 kcal REF=Atkinson & Stedmann J.Chem.Soc (1962),512. MAX LST SQ ERROR @ 1300 K 0.45 % C4F6 CyButene T 3/10C 4.F 6. 0. 0.G 200.000 6000.000 B 162.03322 1 1.94761995E+01 8.60283974E-03-3.33982956E-06 5.66997359E-10-3.51291813E-14 2 -1.53043922E+05-7.06668843E+01 4.23810154E+00 4.97999689E-02-4.01138765E-05 3 9.85389233E-09 1.49299155E-12-1.48773721E+05 8.30639953E+00-1.45630903E+05 4 115-25-3 C4F8 PERFLUOROCYCLOBUTANE ESTIMATED USING NIST 1994 TO 1000 K, EXTRAPOLATED TO 5000 K USING WILHOIT'S POLYNOMIALS HF298=-1513.6 KJ Max Lst Sq Error Cp @ 500 K *1.25%* C4F8 CY T11/94C 4F 8 0 0G 298.150 5000.000 F 200.03123 1 0.25859659E+02 0.14057850E-01-0.86342611E-05 0.18743110E-08-0.13985280E-12 2 -0.19308325E+06-0.10861981E+03-0.64087603E+01 0.11778844E+00-0.15735373E-03 3 0.11577968E-06-0.37112295E-10-0.18418883E+06 0.56186329E+02-0.18204320E+06 4 355-25-9 C4F10 PERFLUOROBUTANE CF3-CF2-CF2-CF3 (FC-3-1-10) SIGMA=18 CALCULATED and EXTRAPOLATED USING NIST 94 AND BOZZELLI & RITTER'S PROGRAM. HF298=-510.85 KCAL {HF298=-2156 kJ REF=Stewart J Mol Model 10,(2004),6} Max Lst Sq Error Cp @ 1400 K 0.19%. C4F10 T12/94C 4F 10 0 0G 298.150 5000.000 E 238.02803 1 0.30442529E+02 0.87222991E-02-0.36625862E-05 0.67841011E-09-0.46225435E-13 2 -0.26830628E+06-0.12239409E+03-0.43510861E+00 0.11003166E+00-0.12712106E-03 3 0.66741713E-07-0.13106885E-10-0.26083419E+06 0.32565014E+02-0.25707075E+06 4 53561-65-2 C4H RAD SIGMA=1. STATWT=2. IB=17.636 NU=3333,2218,2060,885,627(2),505(2), 233(2) HF298=780.+/-15 kJ REF=Dorofeeva & Gurvich Thermochim Acta 197(1992),53 {HF298=803.3 kJ REF=Kiefer, Sidhu, Kern, Xie, Chen & Harding Comb Sci Technol 82,(1992),101} LST SQ ERROR CP @ 1300 K 0.37%. C4H T11/07C 4.H 1. 0. 0.G 200.000 6000.000 C 49.05074 1 7.71800442E+00 5.12536823E-03-1.83737720E-06 2.96241205E-10-1.77194924E-14 2 9.10681562E+04-1.51617127E+01 9.38092844E-01 3.85919898E-02-6.86754710E-05 3 6.13264695E-08-2.08965640E-11 9.23123334E+04 1.65009843E+01 9.38119023E+04 4 460-12-8 C4H2 BUTADIYNE STATWT=1. SIGMA=2. IB=19.1411 NU=3293,2184,874,2020,3329, 2020,627(2),482(2),630(2),231(2) REF=Shimanouchi (Webbook) HF298=460.365 +/-0.85 kJ REF=Ruscic ATcT C 2011 {HF298=109.54 kcal REF=Burcat G3B3; HF298=110.9 kcal REF=Kiefer Sidhu Kern et al Comb Sci Tech.82,(1992),101-130 HF298=109.86 kcal REF=Green RMG 2013} Max Lst Sq ErrorCp @ 1300 K 0.34%. C4H2 1,3-Butadiyn T 2/16C 4.H 2. 0. 0.G 200.000 6000.000 B 50.05868 1 8.65615648E+00 6.74465042E-03-2.36868410E-06 3.76553454E-10-2.22995205E-14 2 5.22459295E+04-2.18462806E+01-5.02389168E-01 5.25164044E-02-9.29945578E-05 3 8.17206506E-08-2.73537313E-11 5.38574848E+04 2.06780532E+01 5.53688672E+04 4 55468-55-8 C4H2+ DiAcetylene cation SIGMA=2 STATWT=2 IB=19.1588 Nu=3400,3395.5,2264, 1933,966,825,777,712,646,615,587,250,242.6 REF=Burcat G3B3 HF298=1447.72+/-0.9 kJ REF=ATcT C 2011 {HF298=1443.94+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.36 C4H2+ DiAcetyle T08/11C 4.H 2.E -1. 0.G 298.150 6000.000 B 50.05813 1 8.19034632E+00 7.15045487E-03-2.51397980E-06 4.00072200E-10-2.37136603E-14 2 1.71020794E+05-2.01927994E+01-4.16885014E-01 4.40017120E-02-6.60486020E-05 3 5.12936696E-08-1.56267147E-11 1.72777805E+05 2.11161200E+01 1.74119702E+05 4 764-42-1 C4H2N2 FUMARONITRILE trans-NC-CH=CH-CN SIGMA=2 STATWT=1 IA=1.7899 IB=56.8850 IC=58.6750 Nu=3213,3207,2357,2340,1680,1334,1304,1034(2),982,864,566,539,537, 391,258,137,127.4 HF298=331.+/-3 kJ HF0=334.8 kJ REF= Burcat G3B3 calc. {HF298=340+/-3 kJ REF=Boyd et al JPC 71,(1967),2187} Max Lst Sq Error Cp @ 1300 K 0.47% C4H2N2 Fumaroni T05/04C 4.H 2.N 2. 0.G 200.000 6000.000 B 78.07216 1 1.02609796E+01 1.05849090E-02-3.83686580E-06 6.23219249E-10-3.74697958E-14 2 3.56975913E+04-2.56899378E+01 3.08972201E+00 3.01705916E-02-2.22304023E-05 3 6.22606240E-09 3.38798598E-13 3.77312220E+04 1.14967588E+01 3.98094704E+04 4 51678-67-2 C4H2S 1,1-thiobis-Ethynyl HCC-S-CCH SIGMA=2 STATWT=1 IA=7.7223 IB=32.5377 IC=40.2600 Nu=3492.2(2),2181,2167,715,705,691.5,529.5(2),464.5,316.5,303,276, 113 HF298=127.385+/-2. kcal REF=Burcat G3B3 {HF298=129.08 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 1300 K 0.28%. C4H2S HCC-S-CCH T 4/14C 4.H 2.S 1. 0.G 200.000 6000.000 B 82.12468 1 1.10303123E+01 6.70934752E-03-2.32356592E-06 3.65917518E-10-2.15279656E-14 2 6.02722144E+04-2.78685612E+01-6.35755315E-02 6.40082812E-02-1.17953012E-04 3 1.05324077E-07-3.55552878E-11 6.21269960E+04 2.31784771E+01 6.41022550E+04 4 2810-61-9 C4H3 E-1-butene-3-yne-1-yl Radical STATWT=2. SIGMA=1. IA=1.2292 IB=17.5117 IC=18.7408 NU=3496,3266,3050,2226,1653,1283,1029,824,817,683,635,587,537,351, 229 HF298=129.81 kcal HF0=130.34 kcal REF=Burcat G3B3 calc {HF298=130.8 kcal REF=Klippenstein & Miller JPC A 109,(2005),4285; HF298=131.38 kcal G3 calc and HF298=125.96 kcal M-C calc REF=Krokidis et al IJCK 33,(2001),808 ) Max Lst Sq Error Cp @ 6000 K 0.40% C4H3 E,1-butene- T06/04C 4.H 3. 0. 0.G 200.000 6000.000 B 51.06662 1 8.44631306E+00 9.07291526E-03-3.18681201E-06 5.06725048E-10-3.00149855E-14 2 6.20007365E+04-1.77938854E+01 5.54263934E-01 3.86185425E-02-4.70818280E-05 3 3.06240321E-08-7.90588421E-12 6.37974910E+04 2.10542043E+01 6.53200393E+04 4 63707-54-0 C4H3 i-1-butene-3-yne-2-yl Radical HCC-C*=CH2 STATWT=2. SIGMA=1. IA=2.872 IB=20.2654 IC=20.5526 NU=3485,3154,3095,2034,1816,1466,997,911,882,626,580, 446,251,140,111 HF298=119.94 kcal HF0=119.92 kcal REF=Burcat G3B3 calc {HF298=119.3 kcal REF=Klippenstein & Miller JPC A 1009,(2005),4285; HF298=120.89 kcal G3 calc and HF298=119.39 kcal M-C calc REF=Krokidis et al IJCK 33,(2001),808) Max Lst Sq Error Cp @ 6000 K 0.40% C4H3 1-butene-3 T06/04C 4.H 3. 0. 0.G 200.000 6000.000 B 51.06662 1 8.51181244E+00 9.03337808E-03-3.17602594E-06 5.05276458E-10-2.99379699E-14 2 5.71046116E+04-1.51017769E+01 3.37964170E+00 2.70498840E-02-2.90761572E-05 3 1.83027765E-08-4.81164203E-12 5.83688723E+04 1.05464883E+01 6.03558069E+04 4 22112-56-7 C4H3 1,2,3-butatriene-4-yl CH2=C=C=CH* Has the same configuration size moments of inertia and vibrations as i-1-butene3-yne-2-yl, HF298=119.92 kcal. REF=Burcat G3B3 calc {HF298=120.89 kcal G3 calc and HF298=119.39 kcal M-C calc) 687-97-4 C4H4 1-BUTEN-3YN CH2=CH-CCH STATWT=1. SIGMA=1. IA=2.6299 IB=17.8397 IC=19.4696 NU=3495,3265,3179,3160,2224,1691,1463,1336,1122,1013,945,899,715, 631,588,559,339,229 HF298=68.8 kcal HF0=70.37 kcal REF=Burcat G3B3 calc {HF298=70.5 kcal REF=NIST 2004 ROTH et al Chem Ber 124, (1991) 2499-2521} {A0=1.678094245 B0=.158273884 C0=.14442624 DJ=6.4E-08 DJK=-277.5E-08 DK=8499.2E-8 NU=3330,3116,3068,3030,2111,1599,1415,1312,1096,874,625,539,217, 974,927,677,618,304 HF0=75.3 kcal REF=TORNENG et al., SPECTROCHIM. ACTA 36A (1989) 975.} MAX LST SQ ERROR Cp @ 6000 K 0.48%. C4H4 1-butene-3 T06/04C 4.H 4. 0. 0.G 200.000 6000.000 B 52.07456 1 7.98456038E+00 1.20558816E-02-4.23587475E-06 6.73646140E-10-3.99059864E-14 2 3.11993029E+04-1.67958975E+01 1.37368786E+00 2.88801256E-02-1.46863874E-05 3 -3.91045446E-09 4.78133572E-12 3.30633344E+04 1.75941274E+01 3.46213066E+04 4 1120-53-2 C4H4 CYCLOBUTADIENE SIGMA=4 STATWT=1 IA=4.9354 IB=6.5728 IC=11.5082 NU=3140(2),3124,3107,3093,1678(2),1526,1245,1059(2),989(3),722(2),576,534 HF298=431.722+/-8. kJ REF=Burcat G3B3 calc {HF298=385 kJ est. by Dorofeeva} MAX LST SQ ERROR Cp @ 200 K 0.77%. C4H4 Cyclobutad T10/06C 4.H 4. 0. 0.G 200.000 6000.000 B 52.07456 1 6.15799403E+00 1.38046928E-02-4.89065781E-06 7.82030467E-10-4.64999095E-14 2 4.88765056E+04-1.02472098E+01 1.66450475E+00 1.28883888E-02 3.00130083E-05 3 -5.09682379E-08 2.22098957E-11 5.06798795E+04 1.59431761E+01 5.19239258E+04 4 81584-01-2 C4H4N Pyrrol-1-yl SIGMA=2 STATWT=2 IA=8.4101 IB=9.5655 IC=17.9757 Nu=3271,3251,3224,3221,1581,1455,1372,1372,1310,1211,1103,1084,1055,944,902,881, 833,821,715,666,546,494 HF298=69.719+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K ***1.14%*** C4H4N Pyridyl R T 7/14C 4.H 4.N 1. 0.G 200.000 6000.000 B 66.08130 1 9.56455967E+00 1.37100337E-02-4.92563602E-06 7.95650357E-10-4.76637329E-14 2 3.05922716E+04-2.78072307E+01 7.12951232E-01 1.73878483E-02 4.69371029E-05 3 -8.26955853E-08 3.67546269E-11 3.38297439E+04 2.23581694E+01 3.50837627E+04 4 23303-09-5 C4H4N- Pyridyl-1 anion SIGMA=2 STATWT=1 IA=8.7336 IB=9.1254 IC=17.8590 Nu=3168,3142,3113,3107,1503,1489,1413,1329,1250,1179,1124,1048,1034,893,881,764, 755,697,687,648,610 REF=Burcat G3B3=CCCDBD NIST G3B3 HF298=19.463+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.61%. C4H4N- Pyridyl- T 7/14C 4.H 4.N 1.E 1.G 298.150 6000.000 B 66.08185 1 9.19825061E+00 1.42415375E-02-5.16345770E-06 8.39030373E-10-5.04655164E-14 2 5.39330144E+03-2.60580806E+01-3.56156723E+00 4.77820352E-02-3.24939668E-05 3 4.31341396E-09 3.02498015E-12 9.00935511E+03 4.02813860E+01 9.79410597E+03 4 290-37-9 C4H4N2 PYRAZINE (SIX MEMBERED RING WITH N IN PARA POSITION) SIGMA=4 STATWT=1 IA=12.8266 IB=13.8011 IC=26.6277 NU= 3037,3031,3015,3014,1615,1579,1493,1404, 1337,1215,1227,1074,1010,1003,1001,995,982,935,801,748,695,584,435.7,380.6 REF= C. Melius Database #PJ11 HF298=46.8+-0.3 Kcal REF=Pedley, Nylor & Kirby Max Lst Sq Error Cp @ 200 K **1.06 %**. C4H4N2 PYRAZINE T 9/96C 4H 4N 2 0G 200.000 6000.000 B 80.08924 1 0.10551339E+02 0.16036746E-01-0.58863657E-05 0.96422235E-09-0.58315531E-13 2 0.18418344E+05-0.33943388E+02 0.13116930E+01 0.14100415E-01 0.64443831E-04 3 -0.10163885E-06 0.43390536E-10 0.22143754E+05 0.19991866E+02 0.23550540E+05 4 289-95-2 C4H4N2 PYRIMIDINE (SIX MEMBERED RING WITH N IN meta POSITION) SIGMA=2 STATWT=1 IA=13.10379 IB=13.46 IC=26.57 NU=3045,3033,3015,3010,1608,1607.5,1466,1405, 1357,1214,1126,1083,1040,1039,1032,1010,985,978,813.7,704,671,610,411.7,371.3 REF=C.Melius Database #PI11 HF298=47.0+-0.2 Kcal REF=Pedley, Naylor & Kirby Max Lst Sq Error Cp @ 200 K **1.08 %**. C4H4N2 PYRIMIDINE T 9/96C 4H 4N 2 0G 200.000 6000.000 B 80.08924 1 0.10431658E+02 0.16150995E-01-0.59292286E-05 0.97133853E-09-0.58749686E-13 2 0.18552038E+05-0.33249214E+02 0.16371390E+01 0.11977423E-01 0.68383238E-04 3 -0.10465037E-06 0.44218587E-10 0.22212482E+05 0.18656416E+02 0.23651183E+05 4 110-61-2 C4H4N2 SUCCINONITRILE NC-CH2-CH2-CN SIGMA=2 STATWT=1 IA=14.7588 IB=28.7459 IC=42.432984 Ir=8.4926 ROSYM=2 V(3)=1329. cm-1 NU=2952,2948,2899,2884,2441, 2439,1374,1354,1316,1304,1108,1096,1083,979,978,898,822,669,511,435,414,287,135 REF=PM3 HF298=209.7+/-0.9 kJ HF0=221.172 kJ REF=Rappaport Westrum & Andrews JACS 93 (1971),4363 {NIST94 HF298=45. kcal; HF298=50.1 kcal Peddley & Reelance 1977) Max Lst Sq Error Cp @ 6000 K 0.52% C4H4N2 SuccinonitrT12/03C 4.H 4.N 2. 0.G 200.000 6000.000 B 80.08804 1 1.14626097E+01 1.43425847E-02-5.26374167E-06 8.61140761E-10-5.20073439E-14 2 2.02962879E+04-3.23404065E+01 2.92554100E+00 2.74517845E-02 9.39908894E-06 3 -3.65605156E-08 1.81346873E-11 2.31092217E+04 1.41181715E+01 2.52209691E+04 4 66-22-8 ? C4H4N2O2 Uracil (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=21.5490 IB=41.6282 IC=63.1771 Nu=3601,3559,3207,3161,1811,1776,1657,1474,1397,1381,1355,1211, 1176,1176,1072,975,960,948,814,762,759,729,682,558,550,533,509,394,380,166,149 HF298=-301.5+/-2.5 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 {HF298=-303.1 +/-2.3 kJ REF=Nabavian, Sabbah, et al J Chim. Phys 74,(1977),115} HF298(cr)=-429.6+/-0.6 REF=Dorofeeva & Vogt JCED 54,(2009),1348 Max Lst Sq Error Cp @ 1300 K 0.49% C4H4N2O2 Uracil T07/12C 4.H 4.O 2.N 2.G 200.000 6000.000 B 112.08684 1 1.47706965E+01 1.72230248E-02-6.22609063E-06 1.01023607E-09-6.07182357E-14 2 -4.27506007E+04-5.23073076E+01-3.18544039E-03 4.82331790E-02-9.46926706E-06 3 -2.96144409E-08 1.75708629E-11-3.82708841E+04 2.61588175E+01-3.62619084E+04 4 110-00-9 C4H4O FURAN (CY) SIGMA=2 IAIBIC=1448.6 NU=3167,3161,3140,3129,1556,1491, 1384,1267,1180,1140,1066,1040,995,873,871,863,838,745,728,613,603 REF= Chao et. al, JPCRD 15,(1986),1369 HF298=-8.164 +/-2. kcal REF=Burcat G3B3 {HF298=-8.29 KCAL REF=STULL WESTRUN & SINKE 69} Max Lst Sq Error Cp @ 200 K **1.24%**. C4H4O Furan HF2 T05/10C 4.H 4.O 1. 0.G 200.000 6000.000 B 68.07396 1 9.38934815E+00 1.40291272E-02-5.07755291E-06 8.24137746E-10-4.95320289E-14 2 -8.61901204E+03-2.79176954E+01 8.47468962E-01 1.31773848E-02 5.99735711E-05 3 -9.71562635E-08 4.22733668E-11-5.30444911E+03 2.14931050E+01-4.10826086E+03 4 50888-73-8 C4H4O VINYL-KETENE H2C=CHCH=C=O SIGMA=1 STATWT=1 IA=2.0666 IB=35.5806 IC=37.6472 Ir=2.8084 ROSYM=1 [V(3)=3252. cm-1 REF=acrolein in Baadem et al. Molec. Phys. 98,(2000),329] Nu=3255,3196,3173,3167,2219,1702,1491,1375,1335, 1199,1128,1019,932,886,711,630,561,498,410,167 HF298=22.719 kJ HF0=31.980 kJ REF=Burcat G3B3 calc. {HF298=1.82 kcal. REF=Zhong & Bozzelli JPC-A 102 (1998), 3537.} Max Lst Sq Error Cp @ 1300 K 0.56%. C4H4O Vin-KETENE A 1/05C 4.H 4.O 1. 0.G 200.000 6000.000 B 68.07396 1 9.74850463E+00 1.37125055E-02-5.05430099E-06 8.25446463E-10-4.97385204E-14 2 -1.55172564E+03-2.40662801E+01 2.45069796E+00 2.60086795E-02 1.37550849E-06 3 -2.17962924E-08 1.11438235E-11 8.71446510E+02 1.55762929E+01 2.73246650E+03 4 290-67-5 C4H4O2 1,4-Dioxin (Hexa-diene-ring) SIGMA=8 STATWT=1 IA=13.4044 IB=15.6292 IC=29.0336 NU=3280,3277,3260,3257,1789,1732,1442,1349,1322,1253,1079,1066, 1042,940,911,876,869,757.2(2),704,544,526,443,89.52 HF298=-20.684+/-2 kcal REF=Burcat G3B3 {HF298=-86.+/-7 HF0=-71.5 kJ REF=Zhu & Bozzelli JPCRD 32, (2003),1713} Max Lst Sq Error Cp @ 200 K 0.81%. C4H4O2 1,4-Diox T08/10C 4.H 4.O 2. 0.G 200.000 6000.000 B 84.07336 1 1.11010783E+01 1.50837927E-02-5.43680529E-06 8.80150287E-10-5.28067550E-14 2 -1.54889120E+04-3.59168913E+01 1.13901852E+00 2.39994474E-02 3.49181376E-05 3 -7.06337202E-08 3.21525259E-11-1.19989261E+04 1.95920771E+01-1.04085335E+04 4 110-17-8 C4H4O4 Fumaric acid trans (1,2-ethylenediformic acid) HO(O)CCH=CHC(O)OH trans SIGMA=1 STATWT=1 IA=14.5715 IB=88.6357 IC=103.2073 [Ir(-COOH)=5.2975 ROSYM=1 V(3)=1049. cm-1]x2 Ir(OH)=0.14664 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192 cm-1 Ir(OH)=.41611 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192 cm-1 Nu=3692(2),3230,3227,1832,1823,1732,1409,l392,1305,1265,1187,1153,1032,974,927, 922,788,712,674,641,604,568,541,368,272 HF298=-166.46 kcal REF=Burcat G3B3 calc HF298(sol)=-811.03+/-0.88 kJ REF=Wilhoit & Shiao J Chem. Eng Data 9, (1964),595 Max Lst Sq Error Cp @ 1300 K 0.90%. C4H4O4 HOC(O)CH= T04/08C 4.H 4.O 4. 0.G 200.000 6000.000 B 116.07216 1 1.63596469E+01 1.74069688E-02-7.23104347E-06 1.26982445E-09-8.01884420E-14 2 -9.09464916E+04-5.63401539E+01 8.82980493E-02 5.96583204E-02-4.66648829E-05 3 1.55590075E-08-9.15534755E-13-8.60614319E+04 2.89696859E+01-8.37654462E+04 4 110-02-1 C4H4S THIOPHENE (CY) SIGMA=2 IA=10.5311 IB=15.6737 IC=26.2048 NU=3126,3125, 3098(2),1507,1409,1360,1256,1085,1083,1036,898,872,867,839,751,712,683,608,565, 452 HF298=115.96 kJ REF=Burcat G3B3 {HF298=114.9 kJ REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351; HF298=116.4 kJ REF=Sunner Acta Chem Scand 17,(1963),728 ; HF298=115.0+/-1 kJ REF=Hubbard Scott et al JACS 77,(1955),5855} Max Lst Sq Error Cp @ 200 K 0.99% C4H4S Thiophene T11/08C 4.H 4.S 1. 0.G 200.000 6000.000 B 84.14056 1 1.03361826E+01 1.31485053E-02-4.75133341E-06 7.70340569E-10-4.62622484E-14 2 9.27498508E+03-3.14802901E+01-5.33957207E-01 3.04279352E-02 1.57128978E-05 3 -5.21636551E-08 2.60142121E-11 1.27054036E+04 2.72259765E+01 1.39466499E+04 4 86181-68-2 N-C4H5 E-1,3-butadiene-1-yl RADICAL CH2=CHCH=CH* STATWT=2 SIGMA=1 IA=1.7022 IB=18.3952 IC=20.0974 Ir=1.69319 V(3)=524 cm-1 ROSYM=1 NU=3267, 3249,3178,3164,3042,1707,1649,1464,1330,1269,1192,1036,960,929,857,810,729,565, 513,299 HF298=86.84 kcal HF0=89.321 kcal REF=Burcat G3B3 calc {HF298=85.97 kcal REF=Krokidis, Frenklach et al Int J Chem Kinet 33,(2001),808-820} Max Lst Sq Error Cp @ 6000 K 0.50%. C4H5 E-1,3dien1yl T05/04C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1 8.11183574E+00 1.42276370E-02-5.02419535E-06 8.00816580E-10-4.75459802E-14 2 4.00134524E+04-1.52704514E+01 3.28605952E+00 1.43352325E-02 2.78456642E-05 3 -4.84612551E-08 2.10628469E-11 4.19222504E+04 1.26653969E+01 4.36993353E+04 4 108179-96-0 I-C4H5 1,3-Butadiene-2-yl CH2=CHC*=CH2 RADICAL SIGMA=1 STATWT=2 IA=1.9927 IB=19.1243 IC=20.5443 Nu=3279,3183,3154,3134,3098,1929,1518,1480,1398,1210, 1102,1000,941,915,881,737,575,529,494,228,217.5 HF298=75.34 kcal HF0=77.69 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.49%. C4H5 1,3-Butadi T05/04C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1 8.58761100E+00 1.42683804E-02-5.04812095E-06 8.06555355E-10-4.79335634E-14 2 3.40836919E+04-1.96196761E+01 2.00881066E+00 2.50340684E-02 4.47930427E-06 3 -2.63989791E-08 1.34432880E-11 3.62069792E+04 1.59913722E+01 3.79123436E+04 4 89829-51-6 C4H5 1,2-Butadiene-4-yl *CH2CH=C=CH2 RADICAL SIGMA=1 STATWT=2 IA=1.9936 IB=19.1221 IC=20.5430 Ir=0.35086 ROSYM=2 V(3)=900 cm-1 Nu=3279,3183,3154, 3134,3098,1929,1518,1480,1398,1210,1102,1000,941,915,881,737,575,529,494,228 HF298=75.34 kcal HF0=77.69 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.49%. The radical is a resonant of 1,3-Butadiene-2-yl CH2=CHC*=CH2 RADICAL and shares the same polynomial. 3315-42-2 C4H5 1-Butayn-3-yl HCC-*CH-CH3 SIGMA=1 STATWT=2 IA=2.1574 IB=19.0950 IC=20.7330 Ir=0.50605 ROSYM=3 [V(3)=2400 cm-1 est.] Nu=3488,3169,3137,3059, 3020,2032,1522,1505,1431,1410,1164,1111,1019,875,602,597,557,420,314,217 HF298=318.432 kJ HF0=327.890 kJ REF=Burcat G3B3 calc {HF298=316.53 kJ REF=Janoschek & Rossi Int J. Chem. Kinet 2004 G3B3MP2; HF298=295.0+/-9.2 kJ REF=McMillan & Golden 1982} Max Lst Sq Error Cp @ 1300 K 0.51% C4H5 1-Butayn-3yl T10/06C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1 9.21572256E+00 1.34939872E-02-4.82517726E-06 7.76676426E-10-4.64039105E-14 2 3.43129071E+04-2.25232815E+01 2.15189267E+00 3.05033422E-02-1.64053256E-05 3 -1.54978415E-11 2.38039347E-12 3.64447930E+04 1.47100046E+01 3.82983108E+04 4 108179-95-9 C4H5 1-Butayn-4-yl HCC-CH2CH2* SIGMA=1 STATWT=2 IA=2.6512 IB=17.9339 IC=20.0483 Ir(CH2)=0.29234 ROSYM=1 V(3)=1049. cm-1 Nu=3495,3292,3181,3001, 2948,2245,1483,1474.5,1364,1210,1094,1055,898,837,620.5,596,527,435.5,209 HF298=89.81+/-2. kcal REF=Burcat G3B3 {No NIST 94} Max Lst Sq Error Cp @ 6000 K 0.44%. C4H5 1-Butayn-4yl T10/13C 4.H 5. 0. 0.G 200.000 6000.000 B 53.08250 1 9.14742675E+00 1.31171343E-02-4.58508051E-06 7.26399139E-10-4.29081515E-14 2 4.14822768E+04-2.01678929E+01 1.19684515E+00 4.06756963E-02-4.17819232E-05 3 2.33234920E-08-5.05113871E-12 4.34048978E+04 1.95123319E+01 4.52442104E+04 4 82252-88-8 C4H5 2-Butayn-4-yl CH3-CC-CH2* Radical SIGMA=1 STATWT=2 IA=0.8133 IB=23.3898 IC=23.6801 Ir=0.18668 ROSYM=3 V(3)=53 cm-1 (as in C2H5) one rotor only. Nu=3245,3161,3094,3077,3025,2160,1502(2),1494,1443,1277,1070,1046,1043,780,658, 429,389,212,183 HF298=306.085 kJ REF=Burcat G3B3 calc for TS state. {HF298=305.85 kJ REF=NIST 94; HF298=293.7 kJ REF=McMillen & Golden 1982} Max Lst Sq Error Cp @ 6000 K 0.52%. C4H5 2-Butayn-1 T10/06C 4.H 5. 0. 0.G 200.000 6000.000 D 53.08250 1 7.62618778E+00 1.47321922E-02-5.22511622E-06 8.36085367E-10-4.97358383E-14 2 3.33816425E+04-1.26664026E+01 4.41575788E+00 1.36823548E-02 1.76533170E-05 3 -3.06168262E-08 1.27850098E-11 3.47871254E+04 6.39669972E+00 3.68133184E+04 4 64235-83-2 (65114-66-1 for the anion) C4H5+ DiMethylacetylene rad. cation CH3-CC-CH2*+ SIGMA=1 STATWT=1 IA=0.8274 IB=22.8710 IC=23.1817 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Nu=3237,3143, 3133,3075,2976,2234,1529,1470,1406,1374,1352,1102,1056,1038,983,791,467,352,217, 193 HF298=1083.0+/-8. kJ REF=Burcat G3B3 thermal Electron Conv. Max Lst Sq Error Cp @ 1300 K 0.54%. C4H5+ CH3-CC-CH2*T 1/12C 4.H 5.E -1. 0.G 298.150 6000.000 B 53.08195 1 7.48130136E+00 1.48762497E-02-5.28011858E-06 8.45294965E-10-5.03001946E-14 2 1.26869750E+05-1.24328585E+01 4.55613562E+00 1.39573025E-02 1.35058238E-05 3 -2.35022920E-08 9.35545723E-12 1.28198153E+05 5.06386948E+00 1.30254218E+05 4 180281-14-5 C4H5+ Methyl-2-Allenyl rad cation CH3-C*=C=CH2+ This cation is resonating with CH3-CC-CH2*+ and therefore have the same values and polynomial. 109-97-7 C4H5N PYRROLE (CY) (AZOLE, IMIDOLE) SIGMA=2 IAIBIC=1586.5 NU=3527,3148,3140, 3125,3116,1530,1467,1422,1382,1287,1144,1134,1074,1048,1016,881,869,865,826,721, 710,618,601,474 HF298=108.18+/-0.81 kJ REF=Das et.al JPCRD 22,(1993),659 {HF298=108.3+/-0.50 REF=Scott et al JPC 71,(1967),2263} Max Lst Sq Error Cp @ 200 **1.2%** C4H5N Pyrole cy T05/10C 4.H 5.N 1. 0.G 200.000 6000.000 B 67.08924 1 9.77286255E+00 1.61108953E-02-5.76890986E-06 9.29714469E-10-5.56031571E-14 2 8.26312630E+03-2.96668908E+01 3.85608019E-01 1.89432671E-02 5.26739469E-05 3 -9.14600777E-08 4.04462150E-11 1.17503271E+04 2.37953089E+01 1.30109892E+04 4 5500-21-0 C4H5N CYCLOPROPANE CARBONITRILE C3H5-CN SIGMA=1 IA=5.2966 IB=24.588 IC=25.939 NU=222(2),527,543,736,808,821,880,941,1049,1070,1088,1125,1180,1195,1344,1442, 1468,2264,3040,3044,3052,3094,3120 REF=Dubnikova & Lifshitz J. Phys. Chem 102, (1998),5876-5885 HF298=44.0+/-0.2 kcal REF=Fuchs Hallman Perlman Canad. J. Chem. 60 (1982),1832. {HF298=44.412+/-2 kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 0.81%. C4H5N Cy-C3H5-CN T09/10C 4.H 5.N 1. 0.G 200.000 6000.000 B 67.08924 1 9.60415450E+00 1.64051716E-02-5.90335117E-06 9.54135101E-10-5.71659577E-14 2 1.75974827E+04-2.64409219E+01 2.25946129E+00 1.66431512E-02 4.50395841E-05 3 -7.61575409E-08 3.32182884E-11 2.04650358E+04 1.59700026E+01 2.21415333E+04 4 71-30-7 C4H5N3O Cytosine Cy (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=21.1752 IB=41.7696 IC=62.9139 Ir(OH)=0.13901 ROSYM=1 V(3)=1200. cm-1 Ir(NH2)=0.31245 ROSYM=2 V(3)=1400. cm-1 Nu=3725,3674,3549,3160,3112,1635,1612,1586,1510,1458, 1389,1332,1288,1223,1116,1085,989,988,976,818,796,786,723,593,568,555,506,487, 447,387,336,[219,188 int. rot] HF298=-69.5+/-3.5 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 Results do not agree with Dorofeeva's calculations under 1000 K HF298(cr)=-221.3+/-2.3 kJ REF=Wilson et al JCT 11,(1979),911 Max Lst Sq Error Cp @ 6000 K 0.43% C4H5N3O Cytosine T07/12C 4.H 5.O 1.N 3.G 200.000 6000.000 B 111.10212 1 1.62821475E+01 1.72314173E-02-6.13327241E-06 9.85189263E-10-5.88090559E-14 2 -1.53587746E+04-6.02942404E+01-2.36611493E+00 6.59620750E-02-3.89570538E-05 3 -8.05877787E-09 1.17265442E-11-1.02306595E+04 3.62729431E+01-8.35888104E+03 4 1000777-77-4 C4H5O 1-Ethyl Ketene Radical *CH2CH2CH=C=O SIGMA=1 STATWT=2 IA=4.0699 IB=35.0019 IC=35.4406 Ir(*CH2-)=0.819746 ROSYM=2 V(3)=950. cm-1 Ir(O=C=CH-)=3.2806 ROSYM=1 V(3)=524.6 cm-1 (as C4H7) Nu=3273,3207,3167,3035, 2966,2223,1491,1478,1427,1351,1222,1150,1097,1040,989,779,627,578,519,464,350, 200.5 HF298=28.459 kcal REF=Elke Goos DLR G3B3 calc. Max Lst Sq Error Cp @ 6000 K 0.47%. C4H5O *CH2CH2CH T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 B 69.08190 1 1.01609345E+01 1.47617667E-02-5.26038876E-06 8.40483800E-10-4.98773502E-14 2 1.00765901E+04-2.20897851E+01 3.64261700E+00 3.04101030E-02-1.44227704E-05 3 -3.09264575E-09 3.91561502E-12 1.20150506E+04 1.21896816E+01 1.43210431E+04 4 72241-16-8 C4H5O 2-Ethyl Ketene Radical CH3CH*CH=C=O SIGMA=1 STATWT=2 IA=2.1699 IB=38.9444 IC=40.5954 Ir(CH3)=0.50136 ROSYM=3 V(3)=460. cm-1 Ir(-CH=C=O)=3.6068 ROSYM=1 V(3)=524.6 cm-1 Nu=3197,3166,3104,3037,3004,2183, 1533,1501,1477,1444,1309,1211,1123,1090,1018,921,708,621,568,390,280,168 HF298=16.133 kcal REF=Elke Goos DLR G3B3 calc. Max Lst Sq Error Cp @ 6000 K 0.54%. C4H5O CH3CH*CH= T05/08C 4.H 5.O 1. 0.G 200.000 6000.000 B 69.08190 1 9.18017936E+00 1.57953829E-02-5.67758392E-06 9.12744142E-10-5.43932619E-14 2 4.08859688E+03-1.69925107E+01 6.24331617E+00 9.70875403E-03 3.13675787E-05 3 -4.51741386E-08 1.80108189E-11 5.62906522E+03 1.70466029E+00 8.11839447E+03 4 N/A (13095-94-8 for the anion) C4H5O2 E-Crotoate Radical (2-Butenoic acid radical E) CH3CH=CHC(O)O* SIGMA=1 STATWT=2 IA=7.4403 IB=44.0127 IC=50.9355 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Ir(C(O)O*)=3.9185 ROSYM=1 V(3)=272. cm-1 Nu=3198,3170,3135,3091,3042, 1726,1586,1511,1504,1439,1345,1311,1183,1121,1087,1009(2),916,835.5,655,644,475, 383,204.6,189.5 HF298=-29.493+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.55%. C4H5O2 E-croto T12/11C 4.H 5.O 2. 0.G 200.000 6000.000 B 85.08130 1 1.07322448E+01 1.73130297E-02-6.28874865E-06 1.01899887E-09-6.10775242E-14 2 -1.97374343E+04-2.51812280E+01 6.52223781E+00 2.60860282E-03 6.93596600E-05 3 -9.28991666E-08 3.71231132E-11-1.73486469E+04 2.79070012E+00-1.48413691E+04 4 202933-33-3 C4H5O2 1-Propenyl,3-methoxy-3-oxo- Radical (Methyl 2-Propenoate-3-yl radical; Methyl-Acrylate Radical) *CH=CHC(O)-OCH3 SIGMA=1 STATWT=2 IA=8.1605 IB=34.5379 IC=42.1686 Ir(CH3)=.52519 ROSYM=3 V(3)=411. cm-1 Ir(*CH=CH-)=2.7005 ROSYM=1 V(3)=1049. cm-1 Nu=3272,3183,3172,3158,3075,1810, 1665,1524,1512,1491,1299,1223,1196,1185,1034,968,908,847,798,658,594,459,326, 214,196 HF298=-13.397 kcal REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.49% C4H5O2 MeAcrilatR T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 B 85.08130 1 1.15665012E+01 1.63091682E-02-5.83672624E-06 9.36399742E-10-5.57705027E-14 2 -1.17442606E+04-3.02232356E+01 4.90339692E+00 2.03985323E-02 2.46764740E-05 3 -4.83908812E-08 2.13320504E-11-9.24264901E+03 7.55336556E+00-6.74159367E+03 4 35545-36-9 C4H5O2 2-Methyl Acrylate Radical CH2=C*-C(O)-OCH3 SIGMA=1 STATWT=2 IA=9.1136 IB=36.7788 IC=44.5197 Ir(CH3)=.52354 ROSYM=3 V(3)=411 cm-1 Ir(CH3O-)=4.07508 ROSYM=1 V(3)=900. cm-1 Ir(CH2=C*-)=.79678 ROSYM=1 V(3)=950. cm-1 Nu=3182, 3160,3144,3088,3072,1860,1707,1524,1511,1488,1444,1234,1214,1182,1034,954,897, 858,694,588,542,327,259,182 HF298=-13.695 kcal REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.50%. C4H5O2 C2H=C*C( T03/08C 4.H 5.O 2. 0.G 200.000 6000.000 B 85.08130 1 1.14690690E+01 1.60272956E-02-5.78583503E-06 9.33383554E-10-5.57684757E-14 2 -1.16937454E+04-2.66593239E+01 5.43293120E+00 2.52565596E-02 1.51671179E-06 3 -1.89253734E-08 9.30731552E-12-9.61434944E+03 6.43511609E+00-6.89155224E+03 4 107-00-6 C4H6 1-Butayne Ethylacetylene HCC-C2H5 Calc. from TRC Table 10/93 to 1500 K and extrapolated using Wilhoit's polynomials 800-6000 K. HF298=165.2 kJ HF0=178.8 kJ REF=TRC 10/93 {HF298=165.385+/-0.83 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 2500 K 0.44% C4H6 1 butyne L10/93C 4.H 6. 0. 0.G 200.000 6000.000 C 54.09044 1 7.81179394E+00 1.79733772E-02-6.61044149E-06 1.05501491E-09-6.19297169E-14 2 1.61770171E+04-1.59658015E+01 2.42819263E+00 2.49821955E-02 6.27370548E-06 3 -2.61747866E-08 1.26585079E-11 1.80248564E+04 1.36683982E+01 1.98688798E+04 4 503-17-3 C4H6 2-BUTAYN (DIMETHYLACETYLENE) STATWT=1 SIGMA=2 IA=1.0605 IB=IC=25.0029 Ir=0.2620 ROSYM=3 [V(3)=25. cm-1 REF=B3LYP] (ONE ROTATION ONLY) NU=213(2), 371(2),725,1125,1029(2),1050(2),1380(2),1448(2),1468(2),2270,2916,2966(2), 2976(3) REF=YOST OSBORNE GARNER JACS 63,(1941),3492 HF298=34.97 kcal REF= Stull, Westrum & Sinke 1969 {HF298=146.314+/-4. kJ REF=Burcat G3B3 calc; HF298=145.767+/-0.769 kJ REF=ATcT A} MAX LST SQ ERROR Cp @ 1300 K 0.60 %. C4H6 Dimethyl Ac A 1/05C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1 7.26055302E+00 1.80160845E-02-6.47062409E-06 1.04411453E-09-6.24741250E-14 2 1.39644246E+04-1.29484347E+01 5.39211846E+00 2.98346178E-03 5.22542032E-05 3 -6.64726627E-08 2.56305331E-11 1.55148209E+04 1.71080366E+00 1.75974868E+04 4 106-99-0 1,3-C4H6 1,3-BUTADIENE CH2=CH-CH=CH2 SIGMA=2 STATWT=1 IA=1.9937 IB=19.0347 IC=21.0184 Ir=1.79466 V(3)=524 cm-1 ROSYM=1 HF298=26.49 kcal NU=3246(2), 3164.5(2),3158,3147,1730,1677,1496,1435,1331,1329,1241,1065,1011,1004,932,928, 907,782,540,516,297 REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.58%. C4H6 1,3-butadi T05/04C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1 7.62637466E+00 1.72523403E-02-6.09184911E-06 9.70800102E-10-5.76169721E-14 2 9.55306395E+03-1.48325259E+01 4.10599669E+00 5.05575563E-03 5.83885454E-05 3 -8.05950198E-08 3.27447711E-11 1.15092468E+04 8.42978067E+00 1.33302095E+04 4 590-12-2 C4H6 1,2-Butadiene CH2=C=CH-CH3 SIGMA=2 STATWT=1 Ia=2.4309 IB=20.1467 IC=21.4816 Ir=0.50734 V(3)=1230. ROSYM=3 Nu=3206,3144,3139,3129,3089,3039, 2078,1533,1514,1501,1435,1385,1164,1106,1072,1038,901,887,869,580,541,355,215 HF298=38.555 kcal REF=Burcat G3B3 {HF298=38.77 kcal REF=Prosen Maron & Rosini J. Res NBS 46,(1951),106-112} Max Lst Sq Error Cp @ 6000 K 0.53%. C4H6 1,2-butadi T07/04C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1 8.13872997E+00 1.68655431E-02-5.97324908E-06 9.54915173E-10-5.67693708E-14 2 1.55467985E+04-1.77959041E+01 2.90828336E+00 1.79025349E-02 2.61486503E-05 3 -4.81598832E-08 2.11295844E-11 1.75928783E+04 1.23118106E+01 1.94015186E+04 4 822-35-5 C4H6 CYCLOBUTENE STATWT=1 SIGMA=2 IAIBIC=550*10E-117 NU=3063,2941,1564, 1448,1185,1113,981,883,2955,1142,1000,909,327,3056,2934,1430,1294,1212,1013,890, 2961,1074,846,636 HF298=156.7 kJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15(1986) 437. {HF298=156.88+/-1.48 REF=ATcT A} Max Lst Sq Error Cp @ 200 K ** 1.41%** C4H6 cyclo- g 8/00C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1 7.84858086E+00 1.80812930E-02-6.53186893E-06 1.05842182E-09-6.35254402E-14 2 1.46153466E+04-2.08980502E+01 2.91633480E+00-3.20585234E-03 1.00263587E-04 3 -1.34248191E-07 5.46670225E-11 1.74732235E+04 1.24816831E+01 1.88465706E+04 4 6142-73-0 C4H6 MethyleneCycloPropane CH2=(C-CH2-CH2-) SIGMA=2 STATWT=1 IA=4.3014 IB=12.2496 IC=15.4360 REF=Burcat G3B3 Nu=3010,3002,1743,1437,1410,1036,1002, 723,3051,1144,937,616,3071,1072,889,748,360,3086,2999,1353,1174,1125,792,290 REF=Mitchell Merritt Spectrochim Acta 27A,(1971),1609 exper HF298=2001+/-2. kJ REF=Wiberg Fenoglio JACS 90,(1968),3395 {HF298=192.7+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 0.93% C4H6 CH2=(CCH2CH2)T 9/15C 4.H 6. 0. 0.G 200.000 6000.000 B 54.09044 1 8.55486074E+00 1.72372200E-02-6.17736627E-06 9.95587026E-10-5.95285143E-14 2 1.99339457E+04-2.33150717E+01 1.75007180E+00 1.51267760E-02 4.91537637E-05 3 -8.00990941E-08 3.46192556E-11 2.26881601E+04 1.64974884E+01 2.41746056E+04 4 13676-58-9 C4H6CL2 1,4-DICHLOROBUTENE-1 CHCl=CH-CH2CH2CL SIGMA=1 STATWT=1 IA=17.2655 IB=98.3223 IC=110.5489 Ir(CH2CL)=14.1636 ROSYM=1 V3=1341. cm-1 REF=Ruscic & Burcat Ir(CHCL=CH-)=8.9068 ROSYM=1 [V3=1420.cm-1 est from C3H7Br and C3H7Cl in Bornstein Group II Molec. & Radicals Springer 2002 p.212] Nu=3232,3179,3161, 3106,3095,3016,1715,1512,1498,1389,1355,1332,1294,1248,1193,1090,1043,976,937, 880,818,783,663,471,391,319,231,169 HF298=-51.882 kJ HF0=-34.587 kJ REF=Burcat G3B3 calc {HF298=-13.9 KCAL est. REF=Weissman & Benson Prog Energy Comb. Sci. 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.55%. C4H6Cl2 1,4-DiCl A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 B 124.99584 1 1.40516768E+01 1.60921842E-02-5.80441963E-06 9.39283307E-10-5.63156326E-14 2 -1.22360631E+04-4.07945919E+01 4.62931051E+00 2.13073668E-02 4.38338745E-05 3 -8.04356336E-08 3.58874909E-11-8.81241814E+03 1.23974998E+01-6.23988666E+03 4 760-23-6 C4H6CL2 3,4-DICHLOROBUTENE-1 CH2=CH-CHCl-CH2Cl SIGMA=1 STATWT=1 IA=24.4567 IB=63.7650 IC=84.7048 Ir(CH2Cl)=11.5823 ROSYM=1 [V3=1341. cm-1 REF=Ruscic Burcat] Ir(CH2=CH-)=3.089 ROSYM=1 [V(3)=1420.cm-1 est from C3H7Br and C3H7Cl in Bornstein Group II Molec. & Radicals Springer 2002 p.212] Nu=3263,3195, 3184,3170,3127,3098,1737,1508,1468,1368,1337,1336,1259,1196,1097,1076,1026, 1006,964,853,753,708,662,502,357,299,250,189 HF298=-53.572 kJ HF0=-36.121 kJ REF=Burcat G3B3 calc {HF298=-16.5 kcal est. REF=Weissman & Benson Prog Energy Comb. Sci. 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.54%. C4H6Cl2 3,4-Dich A 1/05C 4.H 6.CL 2. 0.G 200.000 6000.000 B 124.99584 1 1.40848232E+01 1.62550619E-02-5.81516500E-06 9.32238501E-10-5.54701708E-14 2 -1.24076239E+04-4.17350351E+01 4.06180136E+00 2.62058396E-02 3.31510353E-05 3 -7.07152661E-08 3.26980783E-11-8.98755786E+03 1.37617837E+01-6.44318619E+03 4 643-97-0 C4H6N4O12 1,2,3,4-Erythritol Tetra Nitrate (ETN) SIGMA=4 STATWT=1 IA=211.6817 IB=352.7107 IC=494.6690 [Ir(-ONO2)=12.28 ROSYM=1 V(3)=150. cm-1]x4 Nu=3160, 3154,3136,3101,3097,3093,1793,1783,1777(2),1516,1467,1429,1416,1403,1390,1376, 1349,1340,1331,1322,1307,1269.5,1246,1156,1112,1098,1072,1063,1030,961.5,929, 909,872,852,842,832,761,758,753(2),747,711,696,653,621,614,593,559.5,545,484, 434.5,370,329,302,282,240,223,192,172,144,112,95.4,78.8,67.4,65.5,61.32,46.62, [44.88,32.81,27.20,20.25 int rot] REF=Burcat B3LYP/6-31G(d) HF298=-107.00 kcal REF=Green RMG 2013 {HF298=-108.1 kcal REF=NIST94; HF298=101.8 kcal REF=Thergas (Yoneda's method)} Max Lst Sq Error Cp @ 1300 K 0.50%. C4H6N4O12 ETN T 1/16C 4.H 6.N 4.O 12.G 200.000 6000.000 B 302.11020 1 3.86742320E+01 3.17026390E-02-1.18819264E-05 1.97266532E-09-1.20401404E-13 2 -6.99988876E+04-1.54986670E+02 8.23613940E+00 7.55533325E-02 4.64314511E-05 3 -1.32897268E-07 6.30235532E-11-5.98352419E+04 1.14354988E+01-5.38441832E+04 4 473796-67-7 C4H6N8O8 BiCycloOctogen, BCHMX, cis-2,4,6,8-Tetranitro-1H,5H-2,4,6,8-tetraaza- bicyclo [3,3,0] octane SIGMA=8 STATWT=1 IA=192.1545 IB=244.6148 IC=374.7395 [Ir(NO2)=5.702 ROSYM=2 V(3)=150. cm-1]x4 Nu=3197(2),3183,3180,3063(2), 1712(2),1681,1678,1545,1534,1425,1411,1397,1384,1365,1340,1321(2),1309,1301, 1248,1240,1231,1224,1210,1190,1144,1117,1085.7(2),991,972,944,913,905,874(2), 837,784(2),773,768,756.5(2),730,646.7(2),590.5(2),582,484,452,380,377,354,319, 294,271,221,203,178,152,115,103,92,85 HF298=55.41 kcal REF=Burcat PM3 MOPAC 2000 HF298(s)=172.3 kJ REF=Kozyrev Sysolyatin Sakovich Combust Explo Shock Waves 42,(2006),486 Max Lst Sq Error Cp @ 1300 K 0.57%. C4H6N8O8 BCHMX T12/13C 4.H 6.N 8.O 8.G 200.000 6000.000 C 294.13956 1 3.55615335E+01 3.63984576E-02-1.38859138E-05 2.32255608E-09-1.42243253E-13 2 1.21662195E+04-1.52236704E+02 6.33396784E+00 6.13072080E-02 9.79806912E-05 3 -1.89247092E-07 8.38796149E-11 2.27385819E+04 1.16691985E+01 2.78832355E+04 4 20334-52-5 C4H6O Ethyl Ketene CH3CH2CH=C=O SIGMA=1 STATWT=1 IA=4.3897 IB=36.3897 IC=36.8630 Ir(CH3)=0.5186 ROSYM=3 V(3)=1264. cm-1 Ir(C2H5-CH)=4.3233 ROSYM=1 V(3)=1420. cm-1 Nu=3197,3126,3115,3081,3048,3034,2223,1535,1525,1514,1444,1439, 1361,1298,1172,1116,1094,1020,892,784,627,576,518,340,272 HF298=-21.105 kcal REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.53% C4H6O H3CCH2CH=C T05/08C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1 1.01126741E+01 1.75781585E-02-6.32511961E-06 1.01861813E-09-6.07899499E-14 2 -1.52164935E+04-2.56209931E+01 3.23610490E+00 2.32108989E-02 2.16181248E-05 3 -4.71002349E-08 2.13586475E-11-1.27248836E+04 1.29610596E+01-1.06203877E+04 4 598-26-5 C4H6O DiMethylKetene (CH3)2C=C=O SIGMA=2 STATWT=1 IA=2.1424 IB=18.8979 IC=20.5149 [Ir(CH3)=0.5206 ROSYM=3 V(3)=1225 cm-1]x2 Nu=3127(2),3073(2), 3026(2),2217,1549,1524,1515,1503,1453,1434,1421,1221,1107,1045,1011,1004,740, 682,449,314,274,[176(2) int. rot],172 HF298=-90.981+/-8 kJ REF=Burcat G3B3 {HF298=-89.5+/-2.8 kJ REF=Simmie Curran ChemPhysChem 9,(2008),700} Max Lst Sq Error Cp @ 6000 K 0.53%. C4H6O (CH3)2C=C T11/14C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1 9.79624882E+00 1.77819088E-02-6.34098862E-06 1.01841693E-09-6.07421267E-14 2 -1.53732444E+04-2.63444155E+01 4.09033484E+00 2.20441899E-02 1.60350445E-05 3 -3.59975576E-08 1.60228322E-11-1.32198699E+04 5.93810885E+00-1.09424464E+04 4 1708-29-8 C4H6O 2,5-DIHYDROFURAN (1-OXOLENE CY) SIGMA=2 STATWT=1 IA=10.4835 IB=10.6536 IC=20.0845 Nu=3241,3218,3010,3007,2997,2989,1709,1559,1546,1413,1386,1341,1232, 1182,1130,1127,1072,1041,996,951,925,919,812,756,682,390,116 HF298=-15.275+/-2. kcal REF=Burcat G3B3 {HF298=-108.78 kJ REF=Kudchadker, Kudchadker & Wilhoit TRC 1978 Key Chemicals Data Book- Furan, Dihydrofuran, Tetrahydrofuran} Max Lst Sq Error Cp @ 200 K ***1.16%***. C4H6O 2,5-DHFuran T09/10C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1 8.76789044E+00 1.99199650E-02-7.19167907E-06 1.16503221E-09-6.99166946E-14 2 -1.23841349E+04-2.43387951E+01 3.77769723E+00-4.57592207E-03 1.08978332E-04 3 -1.43152616E-07 5.75638012E-11-9.31666661E+03 1.02405734E+01-7.68663457E+03 4 123-73-9 C4H6O trans Crotonaldehyde CH3-CH=CH-CH=O SIGMA=1 STATWT=1 IA=2.5444 IB=38.7051 IC=40.7318 Ir(CH3)=0.5206 ROSYM=3 V(3)=1225. cm-1 Nu=3188,3144, 3128,3085,3038,2890,1798,1722,1512,1506,1442,1436,1342,1292,1176,1102,1082,1036, 1010,951,796,544,461,297,207,204 REF=Burcat G3B3 HF298=-101.94+/-0.49 kJ REF=Steele et al J Chem Eng Data 47(4),(2002),667 {HF298=-105.261+/-8. kJ REF=Burcat G3B3} HF298(solid)=-139.77+/-0.48 kJ REF=Steele et al ibid. Max Lst Sq Error Cp @ 6000 K 0.56%. C4H6O Crotonaldeh T 2/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1 9.52747356E+00 1.86044436E-02-6.67091878E-06 1.07555931E-09-6.43292845E-14 2 -1.68016775E+04-2.45930087E+01 4.53926205E+00 1.18589315E-02 4.70236194E-05 3 -6.91988732E-08 2.82492887E-11-1.44330048E+04 6.10898503E+00-1.22604940E+04 4 78-94-4 C4H6O cis-Methyl Vinyl Keton cis-CH3C(O)CH=CH2 SIGMA=1 STATWT=1 IA=9.4247 IB=19.7573 IC=28.6604 Ir(CH3)=0.5186 ROSYM=2 V(3)=3000.cm-1 Ir(-CH=CH2)=1.7946 ROSYM=1 V(3)=2000. cm-1 Nu=3248,3187,3169,3163,3115,3051, 1779,1701,1492,1486,1454,1398,1310,1275,1074,1051,1044,984,948,765,696,538,488, 428,280,[136,131 int rot] HF298=-27.33+/-2. kcal REF=Burcat G3B3 {HF298=-27.5 +/-2.6 kcal REF=Guthrie Can J Chem 56,(1978),962; HF298=-26.1+/-0.5 kcal REF=Porterfield, Stanton et al JPC A 2015 ASAP DOI: 10.1021/acs.jpca 5b10984} Max Lst Sq Error Cp @ 1300 K 0.52%. C4H6O cis MVK T12/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1 1.12344400E+01 1.66857869E-02-5.99141532E-06 9.66147739E-10-5.78333791E-14 2 -1.89013763E+04-3.34159921E+01 2.98852451E+00 2.04971182E-02 3.56246580E-05 3 -6.38395109E-08 2.75663362E-11-1.57565701E+04 1.36212503E+01-1.37529115E+04 4 N/A C4H6O trans-Methyl Vinyl Keton trans-CH3C(O)CH=CH2 SIGMA=1 STATWT=1 IA=8.2224 IB=21.0851 IC=28.7885 Ir(CH3)=0.5186 ROSYM=2 V(3)=3000.cm-1 Ir(-CH=CH2)=1.7946 ROSYM=1 V(3)=2000. cm-1 Nu=3259,3175,3168,3160,3100,3041, 1797,1689,1487,1477,1442,1394,1332,1204,1085,1048,1031,1001,962.5,784,687,600, 414,270,[123,110 int rot] HF298=-26.9+/-2. kcal REF=Burcat G3B3 {HF298=-16.1 +/-0.5 kcal REF=Porterfield, Stanton et al JPC A 2015 ASAP DOI: 10.1021/acs. jpca 5b10984} Max Lst Sq Error @ 6000 K 0.52%. C4H6O trans MVK T12/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1 1.12612487E+01 1.66725051E-02-5.98909607E-06 9.66036462E-10-5.78376231E-14 2 -1.87026065E+04-3.36001848E+01 3.13506205E+00 1.90386808E-02 3.99019547E-05 3 -6.86767851E-08 2.94539441E-11-1.55481756E+04 1.30581513E+01-1.35365283E+04 4 59120-04-6 C4H6O trans 1,3-Butadien-2-ol CH2=C(OH)CH=CH2 SIGMA=1 STATWT=1 IA=8.5845 IB=19.8346 IC=28.2440 Ir(OH)=0.1469 ROSYM=1 V(3)=2000. Ir(-CH=CH2)=1.7946 ROSYM=1 V(3)=3000. cm-1 Nu=3805,3284,3248,3190,3183,3158,1736,1679,1470,1436, 1366,1318,1242,1058,1021,986,921,854,829,762,723,585.5,453,436,377,[257,153 int rot] HF298=-15.997+/-2 kcal REF=Burcat G3B3 {HF298=-18.4+/-1.2 kcal REF=Turechek Tetrahedron Lett 25,(1984),5133; HF298=-16.3+/-0.5 kcal REF=Porterfield, Stanton et al JPC A 2015 ASAP DOI: 10.1021/acs.jpca 5b10984} Max Lst Sq Error Cp @ 6000 K 0.51% C4H6O trans Enol T12/15C 4.H 6.O 1. 0.G 200.000 6000.000 B 70.08984 1 1.17568770E+01 1.62957646E-02-5.86745770E-06 9.47794368E-10-5.68012244E-14 2 -1.33808588E+04-3.61322949E+01 5.32202847E-01 3.47944440E-02 9.07363332E-06 3 -4.26890292E-08 2.13649260E-11-9.76102764E+03 2.46259582E+01-8.04995700E+03 4 107-93-7 C4H6O2 Crotonic acid (2-Butenoic acid E) CH3CH=CHC(O)OH SIGMA=1 STATWT=1 IA=8.3888 IB=44.3020 IC=52.1735 Ir(CH3)=0.51547 ROSYM=3 V(3)=1200. cm-1 Ir(-COOH)=5.7259 ROSYM=1 V(3)=1400. cm-1 Nu=3695,3203,3177,3129,3086,3038, 1824,1732,1514,1507,1440,1406,1337,1295,1185,1124,1090,1015,994,909,856.5,728, 653,607,465,393.5,217,198 HF298=-363.184+/-8. kJ REF=Burcat G3B3 {HF298=-362.75 kJ REF=NIST 94; HF298=-351.4 kJ E and HF298=-347. kJ Z REF=Liebmann 1988} Max Lst Sq Error Cp @ 6000 K 0.50%. C4H6O2 E-croto T12/11C 4.H 6.O 2. 0.G 200.000 6000.000 B 86.08924 1 1.25067898E+01 1.79507069E-02-6.45643374E-06 1.04141105E-09-6.22628191E-14 2 -4.92096261E+04-3.74168332E+01 3.40323244E+00 2.69846381E-02 2.63698041E-05 3 -5.87466892E-08 2.69692257E-11-4.60243863E+04 1.31927575E+01-4.36807162E+04 4 96-33-3 C4H6O2 Methyl acrylate Methyl Propeonate CH2=CHC(O)OCH3 SIGMA=1 STATWT=1 IA=8.1922 IB=36.2227 IC=43.8857 Ir(CH3)=.52625 ROSYM=3 V(3)=411. cm-1 Ir(CH3O)=3.7003 ROSYM=1 V(3)=900. cm-1 Ir(CH2=CH-)=3.2070 ROSYM=1 V(3)=2575. cm-1 Nu=3267,3211,3180,3177,3146,3073,1810,1714,1525,1513,1494,1454,1343,1242, 1216,1186,1089,1039,1032,996,874,820,669,532,475,342,222 HF298=-73.945 kcal REF= ElkeGoos DLR G3B3 calc {HF298=-333.0 kJ REF=Hall & Baldt JACS 93(1971), 140.} HF298(liq)=-362.2 kJ REF=Hall & Baldt ibid Max Lst Sq Error Cp @ 6000 K 0.55% C4H6O2 Meacrylat T04/08C 4.H 6.O 2. 0.G 200.000 6000.000 B 86.08924 1 1.15357535E+01 1.89931329E-02-6.93407171E-06 1.12351670E-09-6.72766756E-14 2 -1.41825164E+04-3.01820028E+01 5.96485777E+00 1.07555138E-02 5.46329832E-05 3 -7.82888217E-08 3.15865217E-11-1.14928378E+04 4.31180328E+00-8.89348861E+03 4 431-03-8 C4H6O2 Diacetyl (2,3-Butane-dione) SIGMA=2 STATWT=1 IA=15.9534 IB=250199 IC=39.9448 [Ir(CH3)=0.5308 ROSYM=3 V(3)=272.cm-1 as in acetone]x2 Ir(CH3CO)=4.1896 ROSYM=1 V(3)=1234. cm-1 Nu=3176(2),3122(2),3064(2),1811(2), 1493,1488,1486(2),1418,1412,1294,1144,1078,1023,972,918,688,625,542,524,363,347, 239.5 HF298=-325.492+/-0.987 kJ REF=ATcT A {HF298=-326.535+/-0.8 kJ REF=ATcT C 2011; HF298=-323.724 kJ REF=Burcat G3B3; HF298=-326.8 kJ REF=Nicholson & Swarc J Chem Soc (1954),2767} HF298(liq)=-364.908+/-0.637 kJ REF=ATcT A Max Lst Sq Error Cp @ ^000 K 0.54% C4H6O2 Diacetyl T06/07C 4.H 6.O 2. 0.G 200.000 6000.000 B 86.08924 1 1.09593258E+01 1.91581931E-02-6.91564891E-06 1.11637904E-09-6.67442669E-14 2 -4.41133570E+04-2.76255199E+01 5.68608133E+00 1.55041261E-02 3.82143597E-05 3 -5.99462856E-08 2.47932233E-11-4.17627426E+04 4.02905494E+00-3.91474663E+04 4 110-15-6 C4H6O4 Butanedioic acid (Succinic acid) HO-C(O)CH2CH2C(O)-OH SIGMA=2 STATWT=1 IA=15.2227 IB=91.5516 Ic=104.8300 [Ir(OH)=0.1469 ROSYM=1 v(3)=258.8 cm-1]x2 [Ir(-COOH)=5.7259 V(3)=1400. cm-1]x2 Ir(-CH2COOH)=13.0241 ROSYM=1 V(3)=1400 cm-1 Nu=3687(2),3119,3102,3080,3073,1848,1842,1492,1489,1455,1410,1341,1316, 1286,1197,1183,1157,1088,1054,925,875,812,684,673,654,600,541,519,506,360 REF=Burcat G3B3 calc. HF298=-817.729+/-0.591 kJ REF=ATcT A {HF298=-824.83 +/-8. kJ REF=Burcat G3B3; HF298(liq)=-940+/-0.132 kJ REF=ATcT A} Max Lst Sq Error Cp @ 200 K 0.56% C4H6O4 Succinic acT05/07C 4.H 6.O 4. 0.G 200.000 6000.000 B 118.08804 1 1.67631017E+01 1.78578040E-02-6.52751917E-06 1.06243890E-09-6.38773854E-14 2 -1.05463563E+05-5.26829332E+01 3.85820739E+00 3.29418953E-02 3.48422115E-05 3 -7.99212554E-08 3.73708892E-11-1.01131654E+05 1.83278348E+01-9.83496321E+04 4 110-22-5 C4H6O4 Diacetylperoxide CH3-CO-O-O-CO-CH3 SIGMA=2 STATWT=1 Calculated and extrapolated 2000-6000 K from original tables using Wilhoit's Polynomials HF298=-500+/-10.0kJ REF=Dorofeeva et al. JPCRD 30,(2001),475. Max Lst Sq Error Cp @ 2300 K 0.80 %. CH3CO-OO-CO-CH3 T 8/03C 4.H 6.O 4. 0.G 200.000 6000.000 C 118.08804 1 1.47808728E+01 2.21808904E-02-8.32215014E-06 1.39901235E-09-8.64737754E-14 2 -6.68299981E+04-4.65855726E+01 3.60213807E+00 3.52492892E-02 2.10387409E-05 3 -5.57591215E-08 2.58211049E-11-6.28644087E+04 1.54613635E+01-6.01358348E+04 4 627-51-0 C4H6S Divinyl-sulfur C2H3-S-C2H3 SIGMA=2 STATWT=1 IA=4.9213 IB=42.1489 IC=46.0318 [Ir(C2H3)=1.79466 ROSYM=1 V(3)=524. cm-1]x2 Nu=3253.2(2),3188, 3184,3068.2(2),1686,1667,1441.5,1434,1318.5,1303,1068,1045,998,991,910.7(2),727, 721,622,586,396,387,178 HF298=39.834+/-2. kcal REF=Burcat G3B3 {HF298=25.33 +/-1. kcal REF=Webbook 1989} Max Lst Sq Error Cp @ 6000 K 0.48%. C4H6S C2H3-S-C2H3 T 4/14C 4.H 6.S 1. 0.G 200.000 6000.000 B 86.15644 1 1.06413671E+01 1.67855293E-02-5.91593515E-06 9.40306247E-10-5.57323284E-14 2 1.53941766E+04-2.52690165E+01 4.46450349E+00 2.10610948E-02 2.18712944E-05 3 -4.53948277E-08 2.03934702E-11 1.76647906E+04 9.56280943E+00 2.00451327E+04 4 1708-32-3 C4H6S 2,5-DIHYDROTHIOPHEN SIGMA=2 STATWT=1 IA=12.7833 IB=17.7847 IC=29.5201 Nu=3205,3183,3084(2),3051(2),1727,1519,1515,1378,1308,1269,1157,1153,1145, 978(2),962,956,917,825,709,684,634,515,379,107.6 HF298=85.872 kJ REF=Burcat G3B3 {HF298=86.9 kJ REF=DOROFEEVA & GURVICH JPCRD 24,(1995),1351; HF298=87.3 +/-1.2 kJ REF=Davies @ Sunner Acta Chem. Scand. 16,(1962),1870} Max Lst Sq Error Cp @ 200 K 0.92%. C4H6S 2,5-dihydro T11/08C 4.H 6.S 1. 0.G 200.000 6000.000 B 86.15644 1 9.89336841E+00 1.87378997E-02-6.72430231E-06 1.08492918E-09-6.49267637E-14 2 5.44631693E+03-2.87652992E+01 1.98862196E+00 1.54518509E-02 5.98446831E-05 3 -9.50791936E-08 4.07210059E-11 8.68827016E+03 1.76985354E+01 1.03280188E+04 4 2669-61-6 C4H7 tt-1-Butene-1-yl *CH=CHCH2CH3 SIGMA=1 STATWT=2 IA=3.4110 IB=19.5128 IC=20.1897 Ir(CH3)=0.511592 ROSYM=3 V(3)=1049.3 cm-1 Ir(C2H5)=2.0821 ROSYM=2 V(3)=524.6 cm-1 NU=3257,3124,3115,3090,3047,3030,3023,1696,1536,1527, 1512,1435,1365,1309,1270,1150,1100,1030,920,828,801,782,655,420,331 HF0=62.8 =/-0.75 kcal HF0(cc)=63.3+/-0.75 kcal REF=G3B3LYP calc Miller JPC-A, 108,(2004),2268-2277 Max Lst Sq Error Cp @ 6000 K 0.55% C4H7 tt-1buten- T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1 8.15646382E+00 1.90308835E-02-6.73262214E-06 1.07333098E-09-6.36886441E-14 2 2.55826427E+04-1.61428872E+01 4.19857522E+00 1.19616999E-02 4.23864923E-05 3 -6.30299109E-08 2.59475110E-11 2.75256555E+04 8.57181248E+00 2.95712937E+04 4 95045-33-3 C4H7 trans-1-Butene-2-yl CH2=C*CH2CH3 SIGMA=1 STATWT=2 IA=3.1683 IB=20.4680 IC=21.5460 Ir=0.511592 ROSYM=3 V(3)=979.3 cm-1 NU=3171,3131,3128,3057(2), 3043,2963,1761,1535,1526,1488,1446,1435,1351,1288,1140,1100,1029,970,881,841, 788,555,366,286,217 HF0=59.4+/-0.75 kcal HF0(cis)=59.3 kcal REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max Lst Sq Error Cp @ 6000 K 0.56% C4H7 trans-1-Bu T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1 8.16688868E+00 1.95680375E-02-6.95694878E-06 1.11504166E-09-6.64079384E-14 2 2.37537003E+04-1.77041242E+01 3.77145965E+00 1.46544157E-02 3.70080802E-05 3 -5.72714455E-08 2.36641011E-11 2.58014506E+04 9.11906641E+00 2.78022108E+04 4 17787-91-6 C4H7 trans-2-Butene-2yl CH3C*=CHCH3 SIGMA=1 STATWT=2 IA=1.9855 IB+23.2224 IC=24.1643 (Ir(CH3)=0.511592 ROSYM=3)x2 V(3)=489.7 cm-1 V(3)=454.8 cm-1 Nu=3134,3089,3081,3065,3035,3017,2982,1789,1520,1514,1506,1488,1432,1426,1310, 1127,1079,1072,1056,998,849,736,461,248,211 HF0=57.3+/-0.75 kcal HF0(cis)=58.1 kcal REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max Lst Sq Error Cp @ 6000 K 0.59% C4H7 t-2Buten-2ylT05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1 7.26612168E+00 1.99858497E-02-7.12030976E-06 1.14276142E-09-6.81206632E-14 2 2.31915554E+04-1.09941637E+01 7.61389036E+00-9.06922602E-03 8.28486476E-05 3 -9.61203624E-08 3.59333528E-11 2.44971584E+04-5.90519467E+00 2.69231159E+04 4 2154-62-3 C4H7 trans-3-BUTEN-1-YL CH2=CHCH2CH2* RADICAL SIGMA=1 STATWT=2 IA=3.3944 IB=19.4491 IC=19.9854 IR=2.105394 V(3)=384.7 cm-1 ROSYM=2 NU=3269,3234, 3167,3157,3148,3027,2956,1729,1491,1484,1469,1354,1331,1254,1125,1084,1056,1034, 940,905,804,657,471,419,323,136 HF0=52.8+/-0.7 kcal. HF0(cis)=53.3+/-0.7 kcal REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max List Sq Error Cp @ 6000 K 0.54%. C4H7 3butene-1yl T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1 8.49073768E+00 1.91056974E-02-6.74370664E-06 1.07343267E-09-6.36251837E-14 2 2.04659294E+04-1.74555814E+01 5.07355313E+00 5.27619329E-03 6.23441322E-05 3 -8.54203458E-08 3.45890031E-11 2.24615054E+04 5.60318035E+00 2.46070249E+04 4 903583-91-5 C4H7 CH2=CHC*HCH3 trans-1-Methylallyl RADICAL SIGMA=1 STATWT=2 IA=2.2024 IB=21.0963 IC=22.7812 IR=0.5116918 ROSYM=3 V(3)=279.8 cm-1 Nu=3259,3168, 3166,3136,3110,3050,3014,1548,1536,1504,1501,1440,1358,1297,1223,1151,1038,1002, 1001,890,777,737,546,505,286,218 HF0=36.7+/-0.7 kcal HF0(cis)=37.4+/-0.7 kcal REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 {HF298=136.323+/-8. kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 200 K 0.57% C4H7 1-me-allyl T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1 8.08107449E+00 1.95526544E-02-6.93149115E-06 1.10889183E-09-6.59584410E-14 2 1.22822959E+04-1.67137903E+01 4.54746808E+00 4.63771460E-03 6.61340221E-05 3 -8.97456502E-08 3.61716165E-11 1.43843217E+04 7.30313471E+00 1.63702936E+04 4 98705-00-1 T-C4H7 *CH2CH=CHCH3 RADICAL 2-Butyl-1yl This radical does not exist and it transits to 1-MethylAllyl (15819-46-2) which is a resonative specie, thus more stable. REF=Miller JPC-A,108,(2004),2268-2277 15157-95-6 C4H7 2-METHYL-ALLYL *CH2C(CH3)=CH2 RADICAL SIGMA=2 STATWT=2 IA=8.4666 IB=9.5538 IC=17.4983 IR=3.09356 ROSYM=3 V(3)=279.8cm-1 Nu=3258,3255,3172, 3164,3129,3108,3049,1558,1526,1524,1510,1444,1390,1352,1072,1059,1037,981,855, 791,758,556,549,482,430,407 HF0=37.1+/-1.5 kcal REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max List Sq Error Cp @ 6000 K 0.54% C4H7 2-methylal T05/04C 4.H 7. 0. 0.G 200.000 6000.000 B 55.09838 1 8.34970451E+00 1.92508033E-02-6.81360221E-06 1.08484853E-09-6.42422082E-14 2 1.24406647E+04-1.87060633E+01 2.38739541E+00 2.06784631E-02 2.89299685E-05 3 -5.37553477E-08 2.35670326E-11 1.47584145E+04 1.55529104E+01 1.65497991E+04 4 4548-06-5 C4H7 CYCLOBUTYL RADICAL SIGMA=2 STATWT=2 IA=7.0475 IB=7.7257 IC=13.2005 Nu=3204,3131,3081,3019,3015,2999,2994,1526,1496,1489,1331,1304,1260,1230,1225, 1199,1046,1020,1010,978,916,912,795,761,751,240,90 HF0=59.6+/-0.7 kcal REF=G3B3LYP calc Miller JPC-A,108,(2004),2268-2277 Max List Sq Error Cp @ 200 K **** 1.18% ****. C4H7 cyclobutyl T05/04C 4.H 7. 0. 0.G 250.000 6000.000 B 55.09838 1 8.09128993E+00 2.02621283E-02-7.25107191E-06 1.16753044E-09-6.97639239E-14 2 2.33277928E+04-1.99030399E+01 4.52750826E+00-8.02608115E-03 1.13185713E-04 3 -1.46032732E-07 5.85457045E-11 2.59670561E+04 7.19739565E+00 2.76992393E+04 4 109-74-0 C4H7N PropylCyanide, Butyronitrile C3H7CN SIGMA=1 STATWT=1 IA=8.2637 IB=26.3854 IC=31.6331 Ir(CH3)=0.5214 V(3)=972.3 Nu=3129,3121,3097,3088,3056, 3052(2),2367,1537,1530,1518,1497,1448,1393,1376,1304,1268,1139,1111,1066,935, 894,851,772,564,390,355,266,178 REF=Burcat G3B3 calc HF298=31.2 kJ REF=Evans & Skinner Trans Farad. Soc 55,(1959),255 {HF298=30.45 kJ REF= Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.57%. C4H7N PropylCN T09/06C 4.H 7.N 1. 0.G 200.000 6000.000 B 69.10512 1 8.96494234E+00 2.16248629E-02-7.71881823E-06 1.24052526E-09-7.40237300E-14 2 -7.38290969E+02-2.18539222E+01 4.02079224E+00 1.60805272E-02 4.09261486E-05 3 -6.26541547E-08 2.56641753E-11 1.58906826E+03 8.38458597E+00 3.75247609E+03 4 6659-60-5 C4H7N3O9 1,2,4-Butanetriol trinitrate NO2-O-CH2-CH(ONO2)CH2CH2-O-NO2 SIGMA=1 STATWT=1 IA=196.5023 IB=253.1388 IC=425.3901 [Ir(NO2)=5.702 ROSYM=2 V(3)=150. cm-1]x3 Nu=46.19,62,71,83,112,134,154,158,216,251,266,290,354,447, 485,577,598,651,699,709,723,756(2),761,815,850,864,875,930,989,1007,1037,1060, 1102,1150,1172,1231,1281,1312,1321,1332,1345,1351,1366,1416.5,1428,1447,1517.5, 1540,1543,1762,1776.4(2),3075,3090(2),3113,3125,3151,3763 REF=Burcat B3LYP/ 6-31G(d) HF298=-361.7 kJ REF=NIST 94 HF298(liq)=-414. kJ REF=Handrick 1956 (see NIST Webbook) Max Lst Sq Error Cp @ 6000 K 0.54%. C4H7N3O9 1,2,4 T 3/13C 4.H 7.N 3.O 9.G 200.000 6000.000 C 241.11320 1 2.97491929E+01 3.29744760E-02-1.23411719E-05 2.04086523E-09-1.24075273E-13 2 -5.64849377E+04-1.15223644E+02 8.92378971E+00 4.42246433E-02 8.81382612E-05 3 -1.57325743E-07 6.83383357E-11-4.86285927E+04 3.14986043E+00-4.35022629E+04 4 55678-51-8 C4H7O n-butanal-1-yl radical *CH2CH2CH2CH=O SIGMA=1 STATWT=2 IA=4.0402 IB=37.8532 IC=38.3079 Ir(*CH2-)=0.28743 ROSYM=1 V(3)=1049. cm-1 est Ir((-CHO)=2.24915 ROSYM=1 V(3)=0. cm-1 est. Ir(*CH2CH2-)=4.21547 ROSYM=1 1268. cm-1 est Nu=3267,3167,3127,3076,3039,3025,2882,1835,1522,1497,1486,1442, 1356,1335,1271,1254,1159,1089,1054,967,910,815,753,542,489,359,248 HF298=0.596 kcal REF=Elke Goos DLR {HF298=0.1 kcal REF=DaSilva & Bozzelli JPC A 110, (2006),13058} Max Lst Sq Error Cp @ 6000 K 0.54%. C4H7O *CH2CH2CH T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1 1.03339303E+01 1.95406168E-02-7.01164426E-06 1.12731154E-09-6.72051720E-14 2 -4.49324110E+03-2.21268017E+01 3.72145037E+00 2.17170204E-02 3.04529867E-05 3 -5.70409297E-08 2.50724815E-11-1.94305028E+03 1.57463647E+01 2.99917133E+02 4 108677-68-5 C4H7O 2-Butanal (2-Butyraldehyde) Radical CH3C*HCH2CH=O SIGMA=1 STATWT=2 IA=9.0855 IB=24.6333 IC=30.1230 Ir(CH3)=0.5181 ROSYM=3 V(3)=1035. cm-1 Ir(-CH=O)=2.53857 ROSYM=1 V(3)=900. cm-1 Ir(CH3CH*-)=4.0803 ROSYM=1 V(3)=1268. cm-1 Nu=3197,3124,3105,3045,3033,2996,2909,1814,1517,1499,1490,1444, 1426,1392,1271,1243,1151,1135,1025,993,954,906,839,508,432,380,265 HF298=-2.990 kcal REF-Burcat G3B3 calc {HF298=-2.5 kcal REF=DaSilva & Bozzelli JPC A 110, (2006),13058} Max Lst Sq Error Cp @ 6000 K 0.53% C4H7O 2-butyralde T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1 1.05968164E+01 1.93388704E-02-6.93657895E-06 1.11140134E-09-6.60574246E-14 2 -6.29501979E+03-2.47981906E+01 4.53554990E+00 2.21540138E-02 2.38721232E-05 3 -4.74854048E-08 2.09681697E-11-3.96853622E+03 9.79243942E+00-1.50461783E+03 4 35586-35-7 C4H7O Butanal-4yl Radical CH3CH2CH2*C=O SIGMA=1 STATWT=2 IA=3.3610 IB=40.0328 IC=41.3436 Ir(CH3)=0.51316 ROSYM=3 V(3)=1035 cm-1 Ir(C*=O)=1.914526 ROSYM=1 V(3)=900. cm-1 V(-CH2*C=O)=4.2598 ROSYM=1 V(3_=1268 cm-1 Nu=3120,3113,3086, 3063,3050,3045,3019,1932,1539,1529,1522,1473,1443,1397,1337,1283,1253,1131,1064, 1055,928,894,825,737,474,396,250 HF298=-12.264 kcal REF=Elke Goos DLR G3B3 calc {HF296=-13.0+/-1 kcal REF=DaSilva & Bozzelli JPC A 110,(2006),13058; HF298=-57.7+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp. Theor Chem 991,(2012) 182} Max Lst Sq Error Cp @ 6000 K 0.55%} C4H7O CH3CH2CH2 T04/08C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1 1.00105295E+01 1.98395297E-02-7.11454833E-06 1.14179895E-09-6.80013431E-14 2 -1.08143148E+04-2.20758020E+01 4.67182109E+00 1.85568374E-02 3.19008707E-05 3 -5.45881995E-08 2.32679788E-11-8.57409637E+03 9.32034297E+00-6.17144919E+03 4 609816-11-7 (64723-94-0 for the anion) C4H7O 2 Butanone 5-yl C2H5C(O)CH2* SIGMA=1 STATWT=2 IA=8.4185 IB=22.2109 IC=29.5989 Ir(CH3)=0.5181 ROSYM=3 V(3)=1035 CM-1 Ir(CH2*)=0.29234 ROSYM=1 V(3)=1049. cm-1 Ir(C2H5)=4.8899 ROSYM=1 V(3)=1268. cm-1 Nu=3282,3170,3140, 3133,3065,3054,3027,1615,1528,1522,1492.5,1486,1442,1396,1291,1221,1109,1088, 1020,987,815,775,724,587,495,407,377 HF298=13.44+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.51%. C4H7O C2H5C(O)CH2 T07/12C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1 1.10740839E+01 1.87220202E-02-6.69736242E-06 1.07510715E-09-6.40311194E-14 2 -1.16965267E+04-2.89097744E+01 2.01727917E+00 3.71503727E-02-5.95758832E-06 3 -2.19709152E-08 1.28706694E-11-8.92592408E+03 1.93025093E+01-6.76323199E+03 4 15552-91-7 C4H7O 2-BUTANONE RAD CH3-CH*CO-CH3 SIGMA=1 STATWT=2 IA=8.3576 IB=23.2184 IC=30.5369 Ir(CH3)=0.51535 ROSYM=3 V(3)=498. cm-1 REF=Bronstein 2002 Ir(CH3)=0.50717 ROSYM=3 V(3)=498 cm-1 Ir(CH3CH-)=3.06886 ROSYM=1 V(3)=1234 cm-1 REF=Bronstein 2002 Nu=3177,3163,3155,3107,3056,3049,3019,1624,1514,1509, 1506,1497,1444,1415,1409,1228,1146,1050,1044,995,968,798,666,598,524,414,258 HF298=-18.163+/-1.9 kcal HF0=-13.78 kcal REF=Burcat G3B3 calc {HF298=-4.92 KCAL REF=THERM} Max Lst Sq Error Cp @ 6000 K 0.53% C4H7O 2-Butanone A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1 9.85652328E+00 1.98872938E-02-7.08691627E-06 1.13373982E-09-6.73665286E-14 2 -1.37492202E+04-2.22301667E+01 5.97007491E+00 9.72931391E-03 5.08157852E-05 3 -7.16606546E-08 2.88687546E-11-1.16733080E+04 2.85386447E+00-9.13992430E+03 4 309966-76-5 C4H7O 2-METYL,ALLYL OXY RADICAL H2C=C(CH3)CH2O* SIGMA=1 STATWT=2 IA=10.5803 IB=20.5589 IC=28.7201 Ir(CH3)=0.51444 ROSYM=3 [V(3)=711. cm-1 REF=East Radom, JCP 106,(1997),6655] Ir(CH2O*)=2.96655 ROSYM=1 [V(3)=1050. cm-1 est. from Bornstein, Group II Molec & Radicals Vol 24 Springer 2002] Nu=3233,3257,3139, 3099,3038,2970,2841,1740,1525,1506,1476,1437,1381,1344,1289,1157,1089,1074,1032, 977,934,823,802,707,559,410,390,262 HF298=55.748 kJ HF0=75.378 kJ REF=Burcat G3B3 calc {HF298=12.35 KCAL REF=THERM} Max Lst Sq Error Cp @ 6000 K 0.54%. C4H7O 2-Methyl-A A 8/05C 4.H 7.O 1. 0.G 200.000 6000.000 B 71.09778 1 1.02561681E+01 2.00758775E-02-7.17606810E-06 1.15056131E-09-6.84810174E-14 2 1.87761041E+03-2.60316687E+01 3.43287860E+00 2.32281283E-02 2.72682151E-05 3 -5.29221716E-08 2.32310074E-11 4.50163234E+03 1.29269253E+01 6.70485886E+03 4 52403-69-7 C4H7O2 Butyrate (Butanoic acid radical) C3H7C(O)O* SIGMA=1 STATWT=2 IA=8.4718 IB=45.7208 IC=52.4721 Ir(-COO*)=3.9185 ROSYM=1 V(3)=272 cm-1; Ir(CH3)=3.5810 ROSYM=3 V(3)=1254. cm-1 Ir(C2H5-)=6.4921 ROSYM=1 V(3)=~2500. cm-1 Nu=3123, 3117,3095,3078,3062,3047,3042,1599,1538,1529,1521,1484,1444,1410,1342,1318,1267, 1171,1133,1116,1051,943,892,885,753,622,536,445,334,242 HF298=-55.929 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.61% C4H7O2 CH3CH2CH T08/08C 4.H 7.O 2. 0.G 200.000 6000.000 B 87.09718 1 1.21751262E+01 2.12748651E-02-7.89116907E-06 1.29147689E-09-7.78400691E-14 2 -3.39467562E+04-3.27172956E+01 6.22878287E+00 4.68404358E-03 8.48457388E-05 3 -1.15185700E-07 4.61995939E-11-3.07534973E+04 5.83732343E+00-2.81444049E+04 4 2887-45-8 C4H7O2 MethylPropionate-3yl Radical; 2-Crbomethoxyethyl; Propyl, 3-methoxy-3 oxo *CH2CH2C(O)-OCH3 SIGMA=1 STATWT=2 IA=8.6338 IB=37.6947 IC=45.2942 Ir(*CH2-}=0.29176 ROSYM=1 V(3)=1049 cm-1 estim. Ir(CH3O-C(O)-)=3.695.76 ROSYM=1 V(3)=272. cm-1 Nu=3302,3191,3180,3148,3074,2999,2990,1832,1526,1514, 1495,1469,1467,1399,1238,1214,1192,1186,1131,1030,1009922,860,649,572,455,414, 342,219,167,3(2) HF298=-54.772 kcal REF=Elke Goos DLR Stuttgart G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.53%. C4H7O2 MePropionatT03/08C 4.H 7.O 2. 0.G 200.000 6000.000 B 87.09718 1 1.20002784E+01 2.12123754E-02-7.60895232E-06 1.22313368E-09-7.29192604E-14 2 -3.30234368E+04-3.13294561E+01 5.43532606E+00 2.06635822E-02 3.63773111E-05 3 -6.19605074E-08 2.62382040E-11-3.03124900E+04 7.05872262E+00-2.75621832E+04 4 2887-47-0 C4H7O2 1-yl-EthylAcetate (Ethyl,2-(acetiyloxy)) CH3C(O)-OCH2CH2* SIGMA=1 STATWT=2 IA=9.6949 IB=38.7447 IC=47.2381 Ir(CH3)=0.52183 ROSYM=3 V(3)=168.2 Ir(-CH2*)=0.29234 ROSYM=1 V(3)=1049 cm-1 Ir(*CH2CH2-)=4.37849 ROSYM=1 V(3)=272 cm-1 NU=3292,3187,3183,3134,3072,3062,2989,1831,1513,1505,1501,1477, 1427,1404,1285,1247,1141,1097,1077,1037,967,945,827,648,603,466,417,378,199,181 HF298=-56.590 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ ^000 K 0.54%. C4H7O2 EtAcetat R T03/08C 4.H 7.O 2. 0.G 200.000 6000.000 B 87.09718 1 1.16984062E+01 2.10248619E-02-7.55756577E-06 1.21709883E-09-7.26550518E-14 2 -3.38378080E+04-2.89274491E+01 5.38956137E+00 1.82580893E-02 4.29217298E-05 3 -6.95887493E-08 2.93295149E-11-3.11509807E+04 8.43103849E+00-2.84770311E+04 4 152434-71-4 C4H7OO 1-Butene-4-Peroxy Radical CH2=CHCH2CH2OO* STATWT=2 SIGMA=1 IA=7.6164 IB=53.1544 IC=56.6444 Ir(CH2=CH-)=2.8590 ROSYM=1 V(3)=~700. cm-1 Ir(-CH2OO*)=2.54839 ROSYM=1 V(3)=1049. cm-1 Nu=3241,3161,3151,3143,3107,3086, 3042,1733,1523,1505,1475,1404,1345,1325,1306,1267,1201,1166,1050,1040,1017,955, 952,912,809,647,552,427,344,249,116 HF298=60.66 kJ REF=THRGAS Max Lst Sq Error Cp @ 6000 K 0.52% C4H7O2 CH2=CHCH T11/10C 4.H 7.O 2. 0.G 200.000 6000.000 D 87.09718 1 1.19563890E+01 2.12302362E-02-7.58495627E-06 1.21288394E-09-7.20350244E-14 2 1.74945515E+03-3.18284445E+01 5.17587493E+00 1.58940826E-02 5.55943784E-05 3 -8.59247614E-08 3.60029433E-11 4.70768346E+03 8.78331085E+00 7.29567948E+03 4 106-98-9 C4H8 1-BUTENE CH2=CH-CH2-CH3 SIGMA=1 STATWT=1 Ia=3.7113 IB=20.3797 IC=20.8516 REF=B3LYP/6-31G(d) Ir(CH3)=0.51 ROSYM=3 V3=1254. cm-1 Ir(C2H5)=2.621 ROSYM=1 V(1)=667.8 V(3)=334.2 cm-1 Nu=3170,3026,3097,3082,2985, 2919,2899,1842,1817,1659,1634,1563,1461,1551,1400,1359,1339,1304,1197,1126,999, 929,912,836,806,643,547,460 REF=IR Webbook 2009 HF298=-0.031+/-0.47 kJ REF=ATcT A {HF298=-0.544 kJ REF= CHAO & HALL Private Communication 1983; HF298=+0.417 kJ REF=Burcat G3B3} MAX LST SQ ERROR Cp @ 1300 K 0.66%. 1-C4H8 1-buten T05/09C 4.H 8. 0. 0.G 200.000 6000.000 B 56.10632 1 7.86795262E+00 2.24448843E-02-8.07705438E-06 1.30179988E-09-7.77958472E-14 2 -4.23853340E+03-1.65662549E+01 5.13226136E+00 5.33862838E-03 6.02928960E-05 3 -7.60364685E-08 2.87324693E-11-2.16718358E+03 3.82936810E+00-3.72842176E+00 4 115-11-7 C4H8 CH2=C(CH3)2 ISOBUTENE SIGMA=2 STATWT=1 IA=9.2005 IB=10.0689 IC=18.2325 [Ir(CH3)=0.51 ROSYM=3 V(3)=1254. cm-1]x2 REF=B3LYP/6-31G(d) Nu=3086,2993, 2989,2980,2970,2945,2941,2911,1661,1470,1459,1448,1444,1416,1381,1366,1282,1079, 1076,1064,1043,981,974,890,801,430,424,383 REF=Shimanouchi Webbook 2009. HF298=-17.574+/-0.52 kJ REF=ATcT A {HF298=-17.4 kJ REF=Prosen, Maron,Rossini J.RES NBS 46,(1951),106; HF298=-17.15 kJ REF=CHAO & HALL Private Communication 83. HF298=-17.1 kJ REF=TRC; HF298=-16.167+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 0.61% . C4H8 Isobuten T05/09C 4.H 8. 0. 0.G 200.000 6000.000 B 56.10632 1 8.94232121E+00 2.12900129E-02-7.61851464E-06 1.22641473E-09-7.32634442E-14 2 -6.67292929E+03-2.46775148E+01 3.30612340E+00 1.33377057E-02 5.65726066E-05 3 -8.46898088E-08 3.52403438E-11-4.04128388E+03 9.92304633E+00-2.11365432E+03 4 624-64-6 C4H8 2-BUTENE-TRANS CH3-CH=CH-CH3 From TRC-4/88 tables extrapolated using Wilhoit's polynomials IR SPECTROSCOPIC DATA AVAILABLE in Webbook HF298=-11.185+/-0.5 kJ REF=ATcT A {HF298=-10.96 kJ REF= CHAO & HALL Private Communication 1983} MAX LST SQ ERROR Cp @ 1300 K 0.57% . C4H8,tr2-butene T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 C 56.10632 1 7.89114667E+00 2.24970532E-02-8.12143779E-06 1.31273568E-09-7.84451632E-14 2 -5.51643171E+03-1.76436027E+01 5.57278967E+00 3.76541017E-03 6.52226708E-05 3 -8.30909522E-08 3.20311342E-11-3.60128327E+03 5.37796708E-01-1.34523863E+03 4 590-18-1 C4H8 2-BUTENE-CIS CH3-CH=CH-CH3 From TRC-4/88 tables. extrapolated using Wilhoit's polynomials IR Spectroscopic DATA AVAILABLE in Webbook HF298=-7.340+/-0.52 kJ REF=ATcT A {HF298=-7.41 kJ REF= CHAO & HALL Private Commun.} MAX LST SQ ERROR Cp @ 200 K 0.74%. C4H8,cis2-buten T 5/09C 4.H 8. 0. 0.G 200.000 6000.000 C 56.10632 1 7.37356737E+00 2.29134106E-02-8.26008983E-06 1.33374014E-09-7.96410694E-14 2 -5.01911609E+03-1.44525321E+01 5.44417817E+00-5.20451694E-03 9.62906577E-05 3 -1.20068814E-07 4.68194825E-11-2.91019842E+03 3.46050733E+00-8.82794055E+02 4 287-23-0 C4H8 CYCLOBUTANE SIGMA=8 STATWT=1 A=0.355 B=0.355 C=0.210 Nu=2975,2948, 1490,1143,982,188,1218,933,1227,1134,915,3005,2942,1459,857,618,2989(2),2942(2), 1452(2),1256(2),1212(2),888(2),730(2) REF=Webbook B3LYP/631G* HF298=28.4 kJ REF=TRC also Dorofeeva, Gurvich & Jorish JPCRD 15 (1986), 437. Max Lst Sq Error Cp @ 200 K ***1.5%****. C4H8 Cyclobutan T01/12C 4.H 8. 0. 0.G 200.000 6000.000 B 56.10632 1 8.06072102E+00 2.32104760E-02-8.36819112E-06 1.35405859E-09-8.11852286E-14 2 -1.27626185E+03-2.43229092E+01 3.14396651E+00-5.04251513E-03 1.20644999E-04 3 -1.58410000E-07 6.38394284E-11 1.91948331E+03 1.06617564E+01 3.41571542E+03 4 505-60-2 C4H8Cl2S S(CH2CH2Cl)2 MUSTARD SYMNO=2 STATWT=1 IA=12.48279 IB=238.3000 IC=248.7121 Nu=3002,3001,2955,2953,2943(2),2906(2),1468,1466,1465,1461,1345, 1328,1275,1271,1252,1226,1131,1125,1023,993,984,964,790,758,754,746,709.6,692, 325,318,207.6,198.9,109.4,108.9,59.4,53.1,34.9 HF298=-29.82 kcal REF=MELIUS Database P28L BAC/MP4 calc. 1988 Max Lst Sq Error Cp @ 6000 K 0.52% MUSTARD S(CH2CH2 S03/01CL 2.S 1.C 4.H 8.G 200.000 6000.000 B 159.07892 1 1.61928145E+01 2.41315425E-02-8.73508032E-06 1.41727945E-09-8.51392369E-14 2 -2.22775039E+04-5.17666230E+01 7.43521829E+00 1.61310615E-02 7.70227933E-05 3 -1.16433505E-07 4.87658485E-11-1.84131265E+04 9.21100356E-01-1.50059210E+04 4 2691-41-0 C4H8N8O8 HMX Octogen Solid-beta Cp 290-345 REF= Yin,Ziru,Ganghe,Chengyun 17th Internat. Pyrotech. Seminar 1991 Vol 1, 515-521 S298=76.5 cal REF=Dorofeeva est HF298(solid)=17.9 Kcal/mol REF=NIST 98 {HF298=75. kJ REF=Agrawal High Energy Materials Wiley-VCH 2010} Max Lst Sq Error Cp @ 293 K 0.22 % beta HMX 198-54 T12/08C 4.H 8.N 8.O 8.G 273.000 544.000 F 296.15544 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.98869801E+01-1.81294709E-01 1.61616632E-03 3 -3.42368774E-06 2.30310100E-09 2.53647932E+03-6.68953236E+01 9.00757832E+03 4 2691-41-0 C4H8N8O8 HMX Octogen SIGMA= 128. STATWT = 1. Ia = 166.71154 Ib = 333.65031 Ic = 355.174455 4x(Ir(NO2) = 5.96 V2 = 16.7 kcal/mole) NU = 3110,3076, 3034,2992,2979,2977,2914,2912,2076,2062,2051,1968,1892,1747,1726,1706,1464,1412, 1406,1397,1385,1382,1367,1366,1356,1338,1312,1271,1258,1224,1179,1167,1141,1127, 1109,1071,1046,1021,1005,1004,990,963,819,776,758,736,714,696,676,662,638,625, 624,608,544,494,471,434,358,348,338,312,256,218,143,130,122,108,97.1,80.3,74.6, 64.6,55.5,393. HF298= 44.9 kcal REF = BURCAT TAE Report # 824 1998 {HF298=65.7+/-7.2 kcal REF=O. Dorofeeva & P. Tolmach, Thermochim Acta 240,(1994) 47-66 HF298=61.7 kcal REF=Osmont Catoire et al C&F 151,(2007),262} Max Lst Sq Error Cp @ 6000 K 0.63% C4H8N8O8 HMX T 6/98C 4.H 8.N 8.O 8.G 200.000 6000.000 F 296.15664 1 3.44746335E+01 4.64515729E-02-1.79061365E-05 2.98652447E-09-1.81854443E-13 2 7.27250557E+03-1.48183270E+02 8.14013076E+00 8.33153720E-02 2.72627839E-05 3 -9.98161338E-08 4.69225870E-11 1.63985782E+04-3.22778664E+00 2.25944283E+04 4 2919-35-5 C4H8O Cyclobutanol cy-C4H7OH SIGMA=2 STATWT=1 IA=8.29888 IB=19.4394 IC=24.5438 REF=Burcat G3B3 Nu=3656,2993,2979(2),2968,2943,2875,1469,1450,1393, 1278,1241,1120,1097,1071,963,825,750,602,457,170,2964,1438,1211,1199,1160,1029, 958,927,902,781,380,243 REF=Durig % Green Spectrochim Acta 25A,(1969),849 HF298=-34.656+/-2. kcal REF=Burcat G3B3 {HF298=-144.77 kJ REF=Rock & Radowski JACS 95,(1973),7123} Max Lst Sq Error Cp @ 200 K ***1.05%*** C4H8O CyButanol T12/11C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1 1.10669712E+01 2.29962488E-02-8.24650325E-06 1.32989364E-09-7.95601986E-14 2 -2.31036106E+04-3.71471458E+01 2.51167056E+00 1.25857885E-02 8.72467325E-05 3 -1.29991578E-07 5.47144370E-11-1.93025899E+04 1.46899444E+01-1.74545733E+04 4 513-42-8 C4H8O 2-METHYL,ALLYL ALCOHOL CH2=C(CH3)CH2OH SIGMA=1 STATWT=1 IA=10.9165 IB=21.2985 IC=28.9536 Ir(CH3)=0.49 ROSYM=3 V(3)=1254. NU=3754,3235,3158, 3135,3100,3037,3023,2966,1744,1541,1528,1505,1487,1454,1436,1330,1262,1244,1111, 1077,1062,993,977,933,823,726,557,426,401,262,250,188 HF298=-38.514 kcal HF0=-38.51 KCAL REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.54% C4H8O Methyl Al T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1 1.05847949E+01 2.25064337E-02-7.95991069E-06 1.27168200E-09-7.55781638E-14 2 -2.45297393E+04-3.10486089E+01 3.74727997E+00 1.98199995E-02 4.63745935E-05 3 -7.56066224E-08 3.19921712E-11-2.16544825E+04 9.31161697E+00-1.93808867E+04 4 123-72-8 C4H8O n-Butanal C3H7CHO STATWT=1 SIGMA=1 IA=4.1160 IB=39.5478 IC=40.3276 Ir(CH3)=0.5084 ROSYM=3 V(3)=1254. cm-1 Ir(C2H5)=4.79876 ROSYM=1 V(3)=2400. cm-1 Nu=3119,3116,3107,3070,3047,3037,3019,2880,1837,1538,1529,1523,1494,1446, 1442,1399,1342,1301,1267,1172,1145,1053,1013,958,909,810,753,513,380,257,239 HF298=-49.268+/-8. kcal REF=Burcat G3B3 {HF298=-49.0 kcal REF=Stull Westrum Sinke 1969; HF298=-49.4 kcal REF=NIST 94; HF298=-50.6+/-0.2 kcal REF=Wiberg Crocker Morgan JACS 113,(1991),3447} Max Lst Sq Error Cp @ 1300 K 0.62%. C4H8O n-Butanal T05/09C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1 1.02351219E+01 2.32201057E-02-8.46144199E-06 1.37589764E-09-8.27046434E-14 2 -3.00345804E+04-2.82583105E+01 5.30068149E+00 5.00213349E-03 8.12219686E-05 3 -1.07815910E-07 4.25781054E-11-2.71198341E+04 4.93592991E+00-2.47924787E+04 4 78-93-3 C4H8O 2-BUTANONE C2H5-CO-CH3 SIGMA=1 STATWT=1 IA=8.8149 IB=23.5231 IC=30.7895 Ir(C2H5)=2.621 ROSYM=1 V(1)=667.8 cm-1 V(3)=334.2 cm-1 Ir(CH3-CH2)=0.5119 V(3)=919.2 cm-1 Ir(CH3)=0.5071 ROSYM=3 V(3))=181.3 cm-1 NEL=60 REF=CHAO et al JPCRD 15, (1986) 1369 NU=3165,3142,3134,3106,3066,3051, 3050,3025,1817,1529,1524,1507,1497,1484,1443,1413.5,1391,1299,1200,1145,1118, 1008,964,950,765(2),589,474,401,249 HF298=-57.312+/-2 kcal REF=Burcat G3B3 {HF298=-56.97 KCAL REF=Stull, Sinke & Westrum 1969} Max Lst Sq Error Cp @ 1300 K 0.61% C4H8O 2-Butanone T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1 9.29655016E+00 2.29172746E-02-8.22048591E-06 1.32404838E-09-7.91751980E-14 2 -3.34442311E+04-2.04993263E+01 6.61978185E+00 8.51847835E-03 5.10322077E-05 3 -6.58433042E-08 2.49110484E-11-3.15251691E+04-1.09485469E+00-2.88403536E+04 4 21490-63-1 C4H8O trans-2,3-DIMETHYL-OXYRANE (trans-DIMETHYL-ETHYLENE-OXIDE) SIGMA=2 STATWT=1 IA=6.8602 IB=24.7368 IC=27.544 (Ir(CH3)=0.5077 ROSYM=3 V(3)=1254. cn-1)x2 NU=3134,3132,3112,3112,3102,3097,3050,3049,1543,1526,1521,1513,1499, 1441,1438,1384,1299,1205,1183,1157,1136,1049,1044,979,920,827,762,470,458,283, 247 HF298=-32.90 kcal HF0=-27.11 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.54%. C4H8O Di-Methyl T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1 1.03381768E+01 2.25389675E-02-8.02838070E-06 1.28860864E-09-7.68280865E-14 2 -2.17087991E+04-3.13135418E+01 3.97206991E+00 1.28761957E-02 6.71545910E-05 3 -9.89399808E-08 4.09976684E-11-1.87300487E+04 7.87415863E+00-1.65563315E+04 4 106-88-7 C4H8O ETHYL-OXYRANE Ethyl Ethylene-Oxide SIGMA=1 STATWT=1 IA=6.2787 IB=27.2375 IC=27.7877 Ir(C2H5)=3.65274 ROSUM=3 V(3)=1254. cm-1 Nu=3181,3122,3115,3102, 3098,3078,3048,3043,1558,1539,1530,1518,1465,1440,1368,1308,1285,1201,1179,1155, 1140,1071,1042,961,931,869,819,777,454,399,243,218 HF298=-27.71 kcal HF0=-21.83 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp & 6000 K 0.57%. C4H8O Ethyl OXY T 7/04C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1 9.75283779E+00 2.36899014E-02-8.50522197E-06 1.36844358E-09-8.16432018E-14 2 -1.90579489E+04-2.69575674E+01 4.93938398E+00 5.44816194E-04 1.01222605E-04 3 -1.34563349E-07 5.40808612E-11-1.60974477E+04 6.34373652E+00-1.39466499E+04 4 109-99-9 C4H8O TETRAHYDROFURAN (OXOLAN CY) SIGMA=2 STATWT=1 IA=11.7870 IB=12.1803 IC=21.1378 Nu=3132,3119,3116,3105,3083,3073,2986,2979,1557,1537,1535,1517,1419, 1377,1331,1326,1282,1275,1240.1231,1163,1119,1057,972,952,940,910,876,807,654, 646,279,21.86 HF298=-43.618+/-2 kcal REF=Burcat G3B3 {HF298=-184.18 kJ REF=Kudchadker, Kudchadker & Wilhoit TRC 1978 Key Chemicals Data Book- Furan, Dihydrofuran, Tetrahydrofuran} Max Lst Sq Error Cp @ 200 K ***1.2%.*** C4H8O T.H.Furan T09/10C 4.H 8.O 1. 0.G 200.000 6000.000 B 72.10572 1 8.52314436E+00 2.53937207E-02-9.13771313E-06 1.47688935E-09-8.84863061E-14 2 -2.69910756E+04-2.26085127E+01 4.92991348E+00-1.44756509E-02 1.47355465E-04 3 -1.83987883E-07 7.23457096E-11-2.37481979E+04 7.54847096E+00-2.19493045E+04 4 107-92-6 C4H8O2 Butanoic (Butyric) acid C3H7COOH SIGMA=1 STATWT=1 IA=9.5283 IB=46.0486 IC=54.0245 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Ir(OH)=0.13901 ROSYM=1 V(3)=279.7 cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=272. cm-1 Nu=3727,3118(2), 3092,3069,3047,3043,3017,1882,1537,1531,1518,1496,1445,1423,1352,1345,1296,1271, 1172,1132,1120,1058,934,901,873,759,649,578,464,453,345,251 HF298=-108.934 kcal REF=Burcat G3B3 calc {HF298=-113.6 kcal REF=Osmont et al IJCK 39,(2007),481: HF298=-113.6 kcal REF=Domalski & Hearing JPCRD 22,(1993),805} HF298(liq)=-533.92 +/-0.59 kJ REF=Lebedeva Russ JPC 38,(1964),1435. Max Lst Sq Error Cp @ 6000 K 0.59%. C4H8O2 Butyric T12/07C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1 1.04116580E+01 2.47964316E-02-8.90592565E-06 1.43428158E-09-8.56419203E-14 2 -6.01225120E+04-2.47412226E+01 6.55568876E+00 1.19881222E-03 9.25041110E-05 3 -1.19593964E-07 4.69861556E-11-5.74283767E+04 3.36226959E+00-5.48174043E+04 4 554-12-1 C4H8O2 Methyl Propionate C2H5C(O)-OCH3 SIGMA=1 STATWT=1 IA=8.8521 IB=39.3720 IC=46.6639 Ir(CH3-C)=.51925 ROSYM=3 V(3)=272. cm-1 Ir(CH3-O)=.36649 ROSYM=3 V(3)=411. cm-1 Ir(CH3O-)=4.0917 ROSYM=1 V(3)=900. cm-1 Ir(CH3O-C(O)-)=4.0068 ROSYM=1 V(3)=2575. cm-1 Nu=3179,3147,3142,3135,3084,3073,3067,3054,1828,1531, 1525(2),1513,1494(2),1446,1402,1295,1237,1214,1185,1120,1117,1042,993,866,820, 658,579,446,331,215 HF298=-104.515+/-2 kcal REF=Burcat G3B3 calc. HF298(liq)=-471.1 kJ REF=Webbook Max Lst Sq Error Cp @ 6000 K 0.62%. C4H8O2 MePropionatT04/08C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1 1.09539815E+01 2.44966225E-02-8.96191189E-06 1.45661700E-09-8.74354595E-14 2 -5.80572543E+04-2.67742507E+01 8.25439308E+00-3.71521054E-03 9.70927163E-05 3 -1.19375682E-07 4.56016566E-11-5.55330358E+04-4.08647602E+00-5.25936898E+04 4 141-78-6 C4H8O2 Ethyl Acetate CH3C(O)-OC2H5 SIGMA=1 STATWT=1 IA=10.0213 IB=40.3798 IC=48.8314 [Ir(CH3)=.52123 ROSYM=3 V(3)=320. cm-1]x2 Ir(CH3C(O)-)=4.17883 ROSYM=1 V(3)=900. cm-1 Ir(C2H5)=4.88995 ROSYM=1 V(3)=2575. cm-1 Nu=3183, 3141,3132(2),3111,3073,3071,3061,1831,1547,1527,1517,1506,1501,1452,1427,1410, 1306,1287,1193,1149,1083,1076,1022,953,867,819,639,603,428,368,266 HF298=-107.20+/-2 kcal REF=Burcat G3B3 calc {HF298=-109.5 kcal REF=Osmont et al IJCK 39,(2007),481; HF298=-106.46+/-0.2 kcal REF=Wiberg et al JACS 113,(1991), 3447} HF298(liq)=-480.57+/-0.8 kJ REF=Wiberg, Crocker, Morgan JACS 113,(1991), 3447 Max Lst Sq Error Cp @ 600 K 0.62% C4H8O2 EtAcetate T04/08C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1 1.11409955E+01 2.42676215E-02-8.89093834E-06 1.44739127E-09-8.69916107E-14 2 -5.94746508E+04-2.76137226E+01 7.91861014E+00-2.11384457E-03 9.52777702E-05 3 -1.19124574E-07 4.59201168E-11-5.68428655E+04-2.36828355E+00-5.39478459E+04 4 123-91-1 C4H8O2 1,4-DIOXANE SIGMA=4 STATWT=1 IA=16.4645 IB=18.5263 IC=30.2787 NU=3090, 3087.3(2),3085,3015,3008.6(2),2991,1554,1544,1536,1448,1434,1423,1381,1322,1293, 1302,1286,1252,1172,1162,1150,1118,1081,1028,890,887,879,841,599,502,464,290, 282,74.78 HF298=-70.523+/-2 kJ REF=Burcat G3B3 {HF298=-75.15+/-1.6 kcal REF=C. MELIUS DATABASE D94T; HF298=-315.3+/-0.8 kJ REF=Bystrm & Manson JCS Perkin Trans 2,(1982),565; HF298=-318+/-2 kJ REF=Snelson & Skinner Trans Faraday Soc 57,(1961),2125} Max Lst Sq Error Cp @ 200 K 0.79%. C4H8O2 Dioxane T08/10C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1 1.02352063E+01 2.67549289E-02-9.67777193E-06 1.56965360E-09-9.42737070E-14 2 -4.12088388E+04-3.27953128E+01 4.81264907E+00-3.85996047E-03 1.25371790E-04 3 -1.60862406E-07 6.33256703E-11-3.75713315E+04 6.04152756E+00-3.54883489E+04 4 76638-93-2 C4H7OOH 1-HydroPeroxy-3-Butene CH2=CHCH2CH2OOH SIGMA=1 STATWT=1 IA=6.9077 IB=57.5401 IC=59.6168 Ir(OH)=0.13901 ROSYM=1 V3=279.7 cm-1 Ir(CH2=CH-)=2.54839 ROSYM=1 V(3)=1049. cm-1 Nu=3711,3237,3157,3141,3108,3083, 3047,3040,1733,1522,1499,1476,1421,1392,1344,1326,1301,1262,1189,1063.5,1043, 1034,1015,953,944,892,796,643.5,526,440.5,341,250,212,167 HF298=-18.221+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.51% C4H7OOH Peroxyb T10/10C 4.H 8.O 2. 0.G 200.000 6000.000 B 88.10512 1 1.23449349E+01 2.32241072E-02-8.22713027E-06 1.31256352E-09-7.78987618E-14 2 -1.49883358E+04-3.58515122E+01 5.27333099E+00 1.57485303E-02 6.47366187E-05 3 -9.82551926E-08 4.10732892E-11-1.18384917E+04 6.89255444E+00-9.16911087E+03 4 6993-75-5 C4H8O4 ETHANOIC (ACETIC) ACID DIMER (CH3COOH)2 IAIBIC=1.6141 E-112 B=5.3613 ROSYM=3 V(3)=168.2 cm-1 NU=3193,3032,2949,1675,1436,1436,1370,1283,1018,886, 624,448,196,110,3140,3028,2956,1715,1413,1413,1359,1295,1013,886,624,480,188, 2990,1413,1050,934,635,67,47,3000,1436,1112,912,623,115 HF298=-222.04 KCAL. REF=CHAO & ZWOLINSKI JPCRD 7,(1978),363 Max Lst Sq Error Cp @ 0.55%. (CH3COOH)2 g10/00C 4.H 8.O 4. 0.G 200.000 6000.000 B 120.10392 1 1.58244708E+01 2.61835690E-02-9.46100863E-06 1.53338095E-09-9.20479892E-14 2 -1.19039137E+05-5.11094706E+01 7.75423757E+00 1.38948935E-02 8.32892300E-05 3 -1.20015842E-07 4.90658451E-11-1.15185585E+05-1.22178403E+00-1.11734228E+05 4 293-30-1 C4H8O4 1,3,5,7 Tetra-Oxocane (Octahedron-ring) SIGMA=8 STATWT=1 IA=30.6914 IB=32.3956 IC=54.3598 Nu=3139(2),3085(2),3038,3033,3022,3018,1546,1536(2), 1521,1489,1464,1462,1440,1367,1342,1337,1303,1246,1200,1189,1170,1146,1129,1079, 991,981,957,937,923,669,613,553,416,401,372,283,264,181,103 HF298=-151.882+/-2. kcal REF=Burcat G3B3 {HF298=-620.2 kJ REF=Dorofeeva Thermochim Acta 200, (1992),121-150} Max Lst Sq Error Cp @ 1300 K 0.63% C4H8O4 TetraoxocanT08/10C 4.H 8.O 4. 0.G 200.000 6000.000 B 120.10392 1 1.38494041E+01 2.90890672E-02-1.05689308E-05 1.71946174E-09-1.03497218E-13 2 -8.36302448E+04-5.20172669E+01 4.99011868E+00 7.32281766E-03 1.16909832E-04 3 -1.58639611E-07 6.34023474E-11-7.89921564E+04 4.78393972E+00-7.64295536E+04 4 110-01-0 C4H8S TETRAHYDROTHIOPHEN SIGMA=2 STATWT=1 IA=14.1009 IB=19.5210 IC=30.5302 Nu=2971,2962,2952,2946,2940,2932,2922,2862,1464,1459,1451,1441,1321,1305,1276, 1263,1213,1195,1131,1125,1061,1037,1023,958,888,829,822,684,678,516,472,290,120 REF=Dorofeeva & Gurvich JPCRD 25,(1995),1351 HF298=-30.702 kJ REF=Burcat G3B3 {HF298=-34.1 kJ REF=Dorofeeva & Gurvich, ibid} Max Lst Sq Error Cp @ 200 K ***1.04 %***; @ 6000 K 0.62%. C4H8S T.H.ThiophenT12/08C 4.H 8.S 1. 0.G 200.000 6000.000 B 88.17232 1 1.02696493E+01 2.41008508E-02-8.73270921E-06 1.41781806E-09-8.52094006E-14 2 -9.20597351E+03-3.25083123E+01 2.89632259E+00 6.93464131E-03 9.84297681E-05 3 -1.37728696E-07 5.64383636E-11-5.48845393E+03 1.42610729E+01-3.69260389E+03 4 505-29-3 C4H8S2 1,4 DITHIANE SIGMA=2 IA=22.4069 IB=41.8145 IC=58.2926 NU=2944,2936, 2905(2),2955(2),2919(2),1418,1410,1408,1404,1297,1283,1275,1206(2),1156,1152, 1110,999,994,944,904,894,821,694,669,653,628,480,374,333,253,277,169 REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351 HF298=20.635 kJ REF-Burcat G3B3 {HF298=0.0 kJ REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351 GA} Max Lst Sq Error Cp @ 200 K 0.70% C4H8S2 1,4 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 B 120.23832 1 1.36035994E+01 2.38171528E-02-8.63455910E-06 1.40243604E-09-8.43096962E-14 2 -4.06698772E+03-4.84024339E+01 1.50684735E+00 3.27456206E-02 4.42732257E-05 3 -8.78680591E-08 3.94466849E-11 3.41027027E+02 1.96506917E+01 2.48186460E+03 4 505-23-7 C4H8S2 1,3 DITHIANE SIGMA=1 IA=25.9928 IB=36.8985 IC=57.4441 NU=2958,2936, 2905,2900(2),2860,2838,2818,1432,1426,1417,1387,1285,1272,1244,1210,1180,1175, 1152,1090,1010,1009,921,887,815,792,748,679,672,636,470,336,315,312,217,167 REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351 HF298=4.945 kJ REF=Burcat G3B3 {HF298=-10.0 KJ REF=Dorofeeva & Gurvich JPCRD 24,(1995),1351} Max Lst Sq Error Cp @ 200 K 0.70% C4H8S2 1,3 Dithi T11/08C 4.H 8.S 2. 0.G 200.000 6000.000 B 120.23832 1 1.37486800E+01 2.37867756E-02-8.64663894E-06 1.40686533E-09-8.46779000E-14 2 -6.01100101E+03-4.83676338E+01 1.60566748E+00 3.27218724E-02 4.42608024E-05 3 -8.77308337E-08 3.93534955E-11-1.57456059E+03 1.99775306E+01 5.94802099E+02 4 2492-36-6 N-C4H9 N-BUTYL RADICAL. SIGMA=2 STATWT=2 IA=3.4245 IB=22.3499 IC=23.6384 Ir(CH3)=0.49 V3=1254 cm-1 ROSYM=3 NU=3257,3160,3110,3107,3075,3047,3041,3039, 3013,1539,1529,1523,1515,1489,1438,1382,1344,1311,1299,1210,1102,1076,1031,958, 875,808,741,523,396,259,248,129 HF298=19.55+/-2 kcal HF0=25.09 kcal REF=Ruscic G3B3 calc {HF298=19.0 kcal REF=NIST 94; HF298=15.9 kcal REF=TRC/84} MAX LST SQ ERROR CP @ 6000 K 0.57% . C4H9 n-butyl T 7/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1 8.97401527E+00 2.39704154E-02-8.48703645E-06 1.35644127E-09-8.06234913E-14 2 5.19161526E+03-2.31075609E+01 4.73737837E+00 9.69051565E-03 6.63846383E-05 3 -9.24799302E-08 3.74006099E-11 7.57382332E+03 4.91063455E+00 9.83838903E+03 4 2348-55-2 s-C4H9 sec-Butyl Radical Sigma=1 STATWT=2 Ia=3.1891 Ib=23.1992 Ic=24.6259 Rotor 1 Ir=0.48 V(3)=1253. cm-1 ROSYM=3 Rotor 2 Ir=0.48 V(3)=0.0 ROSYM=3 Rotor 3 Ir=1.4 V3=0.0 ROSYM=1 Nu=3164,3118,3111,3102,3047,3044,3013,2956, 2926,1536,1528,1518,1505,1502,1441,1438,1427,1331,1286,1139,1143,1086,1033,997, 987,854,777,428,413,263 HF298=16.78+/-2. kcal REF=Burcat G3B3 calc {HF298=69.0+/-4.2 kJ HF0=93.78 kJ REF=Tsang JACS 107 (1985), 2872-2880.} Max Lst Sq Error Cp @ 6000 K 0.60 %. C4H9 s-butyl T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1 7.72287211E+00 2.43427284E-02-8.65476475E-06 1.38712529E-09-8.26084187E-14 2 4.15004489E+03-1.43949625E+01 5.42089393E+00-9.12146870E-04 8.84998581E-05 3 -1.12115531E-07 4.38222782E-11 6.28927311E+03 5.04210029E+00 8.44598852E+03 4 4630-45-9 C4H9 iso-BUTYL RADICAL CH3CH(CH3)CH2* STATWT=2 SIGMA=2 Ia=10.0033 Ib=10.6623 Ic=18.2551 FIRST ROTOR = SECOND ROTOR ROSYM=3 V(3)=1254. cm-1 IR=0.49 NU=3255,3157,3114,3112,3110,3109,3045,3040,2913,1541,1532,1522,1518,1489,1439, 1424,1347,1338,1217,1191,1104,991,976,953,913,818,515,399,372,357,260 HF298=73.78 kJ+/-3. REF=Burcat G3B3 calc {HF298=70+/-4.2 kJ HF0=94.26 kJ REF=Wing Tsang JPCRD 19 (1990), 1-68} Max Lst Sq Error Cp @ 6000 K 0.55% C4H9 isobutyl rad T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1 9.61250942E+00 2.28581786E-02-8.06391309E-06 1.28556553E-09-7.62730799E-14 2 4.15218608E+03-2.66485099E+01 3.34476784E+00 2.31869650E-02 3.28261040E-05 3 -5.96398514E-08 2.58980820E-11 6.66201200E+03 9.68860372E+00 8.87422590E+03 4 1605-73-8 C4H9 T-C4H9 (CH3)3C* STATWT=2 SIGMA=3 Ia=10.5267 Ib=10.5895 Ic=19.4800, THREE EQUIV FREE ROTORS (ROSYM=3, V(3)=0.0, Ir=0.47)x3 Nu=3098.5(2),3093,3053, 3048.5(2),2955,2945,2944,1523.7(2),1517,1502,1500(2),1454,1428,1426,1311,1307, 1108,1019,1016,981,950.7(2),762,381,376,252 HF298=55.04 kJ HF0=79.7 kJ REF=Burcat G3B3 {HF298=52.04 kJ HF0=77.35 kJ REF=Tsang JPCRD 19,(1990), 1-68.} Max Lst Sq Error Cp @ 1300 K 0.64% C4H9 t-butyl T 6/04C 4.H 9. 0. 0.G 200.000 6000.000 B 57.11426 1 6.72557390E+00 2.53649194E-02-9.05306262E-06 1.45474620E-09-8.67934112E-14 2 2.57430692E+03-8.89920414E+00 6.45910754E+00-1.02015930E-02 1.06310577E-04 3 -1.25717030E-07 4.75543216E-11 4.43420391E+03 1.30648608E+00 6.61981524E+03 4 123-75-1 C4H9N PYRROLIDINE (TETRAHYDROPYRROLE, TETRAMETHYLENEIMINE) IAIBIC=3330.5 IR=1.119 ROSYM=2. V(2)=280. cm-1 NU=3367,2970(2),2882(4),2818(2),1480(2), 1468(2),1418,1348,1299,1284,1239,1220,1205,1171,1136,1105,1080,1053,1025,980, 925,909,872,844,792,612,570,145 HF298=-3.59+/-0.80 kJ REF=Das et. al JPCRD 22 (1993), 659 Max Lst Sq Error Cp @ 200 K **1.48** C4H9N PYRROLIDINE T 3/95C 4H 9N 1 0G 200.000 6000.000 B 71.12100 1 0.91914472E+01 0.27301993E-01-0.98874802E-05 0.16049052E-08-0.96462592E-13 2 -0.59280463E+04-0.26546544E+02 0.55475933E+01-0.20299796E-01 0.17343060E-03 3 -0.21528524E-06 0.84721240E-10-0.23303304E+04 0.56593427E+01-0.43177529E+03 4 627-05-4 C4H9NO2 1-Nitro-Butane SIGMA=1 STATWT=1 IA=14.4593 IB=63.5207 IC=66.8177 Ir(NO2)=5.702 ROSYM=2 V(3)=1254. cm-1 Ir(CH3)= 0.5172 ROSYM=3 V(3)=900. cm-1 Ir(C2H5)=5.767 ROSYM=1 V(3)=2000. cm-1 Ir(C3H7)=7.7399 ROSYM=1. V(3)=2400. cm-1 NU=3161,3120,3115,3106,3092,3079,3049,3045,3035,1672,1538,1530, 1523,1504,1498,1444,1437,1424,1382,1356,1346,1292,1260,1164,1143,1071,1028,972, 924,866,843,765,657,592,542,382,296,254 HF298=-36.437+/-2 kcal REF=Burcat G3B3 {HF298=-34.4 kcal REF=Stein, NIST 94, Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 1300 K 0.62% C4H9NO2 Nitrobut T03/10C 4.H 9.N 1.O 2.G 200.000 6000.000 B 103.11980 1 1.52439466E+01 2.59500266E-02-9.64091731E-06 1.58616053E-09-9.60738078E-14 2 -2.56531104E+04-5.07309690E+01 5.92127330E+00 1.42652956E-02 8.76812279E-05 3 -1.26031555E-07 5.12069009E-11-2.12849527E+04 6.40492979E+00-1.83357057E+04 4 594-70-7 C4H9NO2 TriMethylNitroMethane (CH3)3C-NO2 SIGMA=3 STATWT=1 IA=24.9949 IB=33.7262 IC=40.0062 [Ir(CH3)=0.5172 ROSYM=3 V(3)=2380. cm-1]x3 Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1 Nu=3162,3158(2),3141,3131.2(2),3072, 3064(2),1655,1549.5,1527(2),1520,1512,1502,1468,1431,1423,1406,1296,1272, 1065(2),986.5,948.5(2),866,804,743,563,528,384,372,357,289(2),[263,258,201,41.3 int rot] HF298=-43.5+/-2 kcal REF=Burcat G3B3 {HF298=42.32+/-0.79 kcal REF=Pedley & Naylor 1986} Max Lst Sq Error Cp @1300 K 0.65%. C4H9NO2 (CH3)3CNO2T10/15C 4.H 9.N 1.O 2.G 200.000 6000.000 B 103.11980 1 1.54590298E+01 2.61230592E-02-9.63451863E-06 1.58103210E-09-9.56834699E-14 2 -2.93403313E+04-5.70937886E+01 4.11403733E+00 2.77762028E-02 5.30608583E-05 3 -8.75342589E-08 3.60160794E-11-2.46638994E+04 8.95096711E+00-2.18899250E+04 4 85068-73-1 C4H9N3O5 Ethyl-NENA (2-EthylNitroAmino)ethyl Nitrate C2H5N(NO2)CH2CH2ONO2 SIGMA=1 STATWT=1 IA=46.4134 IB=203.7152 IC=221.9993 [Ir(NO2)=5.97 V(3)=480. cm-1 ROSYM=2]x2 Ir(CH3)=0.51926 ROSYM=3 V(3)=273. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=600. cm-1 Ir(-ONO2)=12.28 ROSYM=1 V(3)=1050. Nu=3168,3158,3150,3142,3125,3105,3091,3088,3062,1765,1644,1542,1536,1520,1516, 1493,1448,1438,1416,1388,1375,1371,1348,1324,1291,1260,1210,1113,1105,1088,1051, 1026,975,879,851,800,790,766,759,710,658,611,595,428,408,387,332,264,223,164, 148,158,127 REF=Burcat B3LYP/6-31G(d) HF298=-32.0 kcal REF=NIST 94 HF298(liq)=-39.2 kcal REF=Simmons Int Annu Conf ICT 25th 1994 Max Lst Sq Error Cp @ 1300 K 0.61%. C4H9N3O5 EtNENA T 9/14C 4.H 9.N 3.O 5.G 200.000 6000.000 B 179.13148 1 2.22192996E+01 3.24572467E-02-1.19551432E-05 1.95467864E-09-1.17900032E-13 2 -2.61534010E+04-7.89486497E+01 9.86532492E+00 2.42463059E-02 9.28005488E-05 3 -1.39645308E-07 5.72913101E-11-2.06943654E+04-4.92962818E+00-1.61043766E+04 4 19062-98-7 C4H9O N-BUTOXY RADICAL SIGMA=1 STATWT=2 IA=6.3735 IB=35.0962 IC=37.9720 Ir(CH3)=0.50841 V(3)=2400 cm-1 ROSYM=3 Ir(C2H5)=4.79876 V(3)=2400 cm-1 ROSYM=1 Ir(-CH2O)=3.19759 V(3)=2400 cm-1 ROSYM=1 NU=3113,3109,3082,3064,3043, 3032,3026,3041,2888,1541,1531,1525,1510,1444,1427,1389,1377,1343,1331,1275,1215, 1134,1097,1054,1032,962,883,856,761,533,477,343,251 HF298=-56.35 kJ HF0=-29.0 kJ REF=Burcat G3B3 {HF298=-13.9 kcal NIST 94; HF298=-14.5 kcal REF=Osmont et al Comb& Flame 155,(2008),334} Max Lst Sq Error Cp @ 1300 K 0.66%. C4H9O N-Butoxy R T09/08C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1 1.21282441E+01 2.43644908E-02-9.02471630E-06 1.47949540E-09-8.93697147E-14 2 -1.29796240E+04-3.75312729E+01 5.61811041E+00 2.13096414E-03 1.02735847E-04 3 -1.34293799E-07 5.26670215E-11-9.21420279E+03 5.86104936E+00-6.77730858E+03 4 26397-42-2 C4H9O I-BUTOXY RADICAL 2 METHYL PROPOXY RADICAL (CH3)2CHCH2O* SIGMA=9 STATWT=2 IA=11.0039 IB=23.0220 IC=30.9306 (Ir(CH3)=0.51033 ROSYM=3. V3=2400 cm-1)x2 Nu=3133,3115,3105,3099,3042,3036,3028,2938,2874,1541,1533,1523,1520,1448,1430, 1395,1388,1358,1327,1236,1204,1144,1083,1030,978,945,933,825,608,496,412,342, 263,242 HF298=-15.552 kcal HF0=-36.703 kJ REF=Burcat G3B3; {HF298=-15.1 kcal REF=Osmont et al Comb& Flame 155,(2008),334} Max Lst Sq Error Cp @ 1300 K 0.65%. C4H9O i-butoxy r A08/04C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1 1.16309708E+01 2.47981574E-02-9.01550536E-06 1.46714720E-09-8.83214518E-14 2 -1.37854612E+04-3.81956151E+01 3.80297372E+00 1.56874209E-02 6.81105412E-05 3 -9.83346774E-08 3.95261902E-11-1.00832243E+04 9.78963305E+00-7.82602559E+03 4 26397-42-2 C4H9O S-BUTOXY-2 RADICAL CH3CH(O*)CH2CH3 SIGMA=1 STATWT=2 IA=9.7561 IB=24.5156 IC=31.2736 Ir(CH3)=0.51107 ROSYM=3 V(3)=2400. cm-1 Ir(CH3)=0.509545 ROSYM=3 V(3)=2400. cm-1 Ir(C2H5)=3.87374 ROSYM=2 V(3)=2400. cm-1 Nu=3141, 3139,3125,3113,3076,3056,3049,3038,2849,1539,1527,1525,1518,1511,1437,1423,1360, 1318,1254,1202,1179,1079,1074,1042,1003,948,939,801,777,469,437,366,247 HF298=-16.693+/-2 kcal HF0=-10.31 kcal REF=Burcat G3B3 calc {HF298=-17.5 kcal REF=NIST 94; HF298=-16.3 kcal REF=Osmont et al Comb& Flame 155,(2008),334} Max Lst Sq Error Cp @ 1300 K 0.65%. C4H9O s-butoxy r A09/04C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1 1.23515300E+01 2.40070435E-02-8.82800485E-06 1.44359362E-09-8.71114711E-14 2 -1.46466302E+04-4.13524913E+01 4.43662987E+00 1.00289940E-02 8.56583118E-05 3 -1.18678067E-07 4.74411822E-11-1.07133878E+04 8.21507294E+00-8.40019580E+03 4 3141-58-0 C4H9O T-BUTOXY RADICAL (CH3)3CO* SIGMA=3 STATWT=2 IA=17.0722 IB=17.1074 IC=18.9493 (Ir(CH3)=0.51216 ROSYM=3 V3=2400 cm-1)x3 NU=3154,3142,3134.5(2), 3126,3199,3063,3055,3049,1545,1523,1519,1515,1508,1493,1440,1407,1400,1265,1192, 1179,1026,1011,969,936,906,888,736,429,409,405,328,322 HF298=-20.775+/-2. kcal HF0=-14.435 kcal REF=Burcat G3B3 calc {HF298=-22.0 KCAL REF=NIST 94; HF298=-21.82+/-0.36 kcal REF=Diogo,Minas de Piedad J. Chem Thermo 27,(1995),597; HF298=-18.8 kcal REF=Osmont et al Comb& Flame 155,(2008),334; HF298=-20.5+/-0.7 kcal REF=Ervin DeTuri JPC A 106(2002),9947; HF298=-21.7+/-0.7 kcal REF=Batt et al IJCK 6,(1974),877} Max Lst Sq Error Cp @ 1300 K 0.59%. C4H9O T butoxy r T08/04C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1 1.27371509E+01 2.33707342E-02-8.50516678E-06 1.38519973E-09-8.34398061E-14 2 -1.66940150E+04-4.53156321E+01 2.77057100E+00 2.68033175E-02 4.12718360E-05 3 -7.22054739E-08 3.02642276E-11-1.27079262E+04 1.21532856E+01-1.04543262E+04 4 3313-57-3 C4H9O Di Ethyl Ether alfa Radical (2-ethoxy ethyl) C2H5-O-CH2CH2* SIGMA=1 STATWT=2 IA=4.3385 IB=36.2003 IC=38.9054 Ir(CH3)=1.24636 ROSYM=3 V(3)=2400. cm-1 Ir(CH2*)=2.84139 ROSYM=2 V(3)=2000. cm-1 Ir(C2H4*)=4.12179 V(3)=2400. cm-1 ROSYM=1 Ir(C2H5)=4.1657 ROSYM=1 V(3)=2400. cm-1 Nu=3292, 3185,3136,3130,3060,2992,2970,2933,2868,1563,1532,1522,1515,1478,1455,1430.5, 1396,1310,1245,1200,1183,1171,1111,1076,988,939,842,832,457.5,441.4,402.5,258.8 HF298=-44.095+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.62%. C4H9O DiEthyl Et T10/08C 4.H 9.O 1. 0.G 200.000 5500.000 B 73.11366 1 1.33292067E+01 2.28925015E-02-8.51539529E-06 1.39549269E-09-8.42277527E-14 2 -1.17645208E+04-4.17555561E+01 7.25385574E+00-7.50391483E-04 1.04998125E-04 3 -1.35170908E-07 5.26868970E-11-8.11818812E+03-5.73033003E-01-5.30340044E+03 4 2229-06-2 C4H9O Di Ethyl Ether beta Radical (1-ethoxy ethyl radical) C2H5-O-CH*-CH3 SIGMA=1 STATWT=2 IA=4.1441 IB=37.4236 IC=39.9013 Ir(CH3)=1.09025 ROSYM=3 V(3)=1254. cm-1 Ir(CH3)=4.2624 ROSYM=3 V(3)=900. cm-1 Ir(CH3CH*-)=4.17756 ROSYM=1 V(3)=2000. cm-1 Ir(C2H5)=4.2137 ROSYM=1 V(3)=2400. cm-1 Nu=3138, 3132,3125,3107,3069,3061,3041,3003,2971,1553,1530,1523,1515,1497,1470,1442,1426, 1387,1309,1264,1195,1184,1125,1086,1043,969,870,827,613.4,446.5,428.5,255.6 HF298=-74.697+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.60%. C4H9O DiEthyl BetaT10/08C 4.H 9.O 1. 0.G 200.000 6000.000 B 73.11366 1 1.17735588E+01 2.36954008E-02-8.70340188E-06 1.41497549E-09-8.48927579E-14 2 -1.46946301E+04-3.19315970E+01 6.88402122E+00 4.32667269E-03 8.55198503E-05 3 -1.13676952E-07 4.50420487E-11-1.17808854E+04 1.18347495E+00-8.98392713E+03 4 N/A C4H9O+ Tetrahydrofuran protonated (Oxonium) cation SIGMA=2 STATWT=1 IA=12.6482 IB=12.8351 IC=22.4090 Nu=3676,3216,3213,3158,3150,3140,3127,3102,3096,1543, 1526,1517,1512,1413,1398,1384,1346,1333,1274,1243,1209,1194,1138,1058,989,953, 917,901,845,781,738,683,559,521,262,125 HF298=529.067+/-8. kJ REF=Burcat G3B3 Thermmal Electron {HF298=520. kJ (thermal Electron) REF=Lias et al JPCRD 17, (1988), soupl 1.(GIANT table)} C4H9O+ Tetrahydr T12/14C 4.H 9.O 1.E -1.G 298.150 6000.000 B 73.11311 1 9.27420638E+00 2.68100376E-02-9.51325112E-06 1.52337781E-09-9.06884102E-14 2 5.83840237E+04-2.82047764E+01-2.08366085E+00 4.20226784E-02 1.12339571E-05 3 -4.29010524E-08 1.97317600E-11 6.23614523E+04 3.45188773E+01 6.36317714E+04 4 19884-77-6 C4H9O2 n-Butyl Peroxy Radical C3H7CH2-O-O* SIGMA=1 STATWT=2 IA=4.6333 IB=68.8511 IC=71.3920 Ir(CH3)=0.51826 ROSYM=3 V(3)=1329. cm-1 Ir(O-O)=3.2481 ROSYM=1 V(3)=314.8 cm-1 Ir(C2H5-)=4.79876 ROSYM=1 V(3)=2400. cm-1 Nu=3129, 3119,3113,3087,3072,3058,3050,3046,3031.5,1544,1530(2),1520.7(2),1443,1429,1396, 1347,1321,1309,1252,1206,1176,1152,1075,1041,968,957,903,812,752,533,368,336, 247,141.6 HF298=-15.184+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.60% C4H9O2 n-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 B 89.11306 1 1.23429985E+01 2.62571448E-02-9.56671199E-06 1.55186643E-09-9.30636032E-14 2 -1.38631285E+04-3.51216207E+01 7.72177591E+00-5.24480169E-03 1.23509561E-04 3 -1.57237681E-07 6.17433797E-11-1.05195922E+04-7.64797505E-01-7.64084185E+03 4 19824-24-9 C4H9O2 sec-Peroxy-Butane Radical CH3CH(O-O*)C2H5 SIGMA=1 STATWT=2 IA=18.5215 IB=28.7996 IC=39.6321 [Ir(CH3)=0.51826 ROSYM=3 V(3)=1329. cm-1]x2 Ir(O-O)=3.2481 ROSYM=1 V(3)=314.8 cm-1 Ir(C2H5-)=4.79876 ROSYM=1 V(3)=2400. cm-1 Nu=3149,3136,3134,3119,3097,3076,3065,3052(2),1536,1530(2),1516,1503,1442, 1431,1413,1389,1341,1314,1211,1177,1138,1129,1036,1014,982,877,812,750,597,467, 370,310.6,247 HF298=-20.176+/-2 kcal REF=Burcat G3B3. Max Lst Sq Error Cp @ 6000. K 0.57%. C4H9O2 s-Butyl P T04/09C 4.H 9.O 2. 0.G 200.000 6000.000 B 89.11306 1 1.32050457E+01 2.48733258E-02-9.02931866E-06 1.46076060E-09-8.74286907E-14 2 -1.64965836E+04-3.96133038E+01 6.28258160E+00 9.26838632E-03 8.83567395E-05 3 -1.23824125E-07 5.03388028E-11-1.29976940E+04 4.27236502E+00-1.01528994E+04 4 3395-62-8 C4H9O2 tert-Butyl-Peroxy Radical SIGMA=1 STATWT=2 IA=18.7914 IB=29.1764 IC=29.1969781 (Ir(CH3)=0.51826 ROSYM=3 V(3)=1329.1 cm-1)x3 Ir(O-O)=3.2481 ROSYM=1 V(3)=314.8 cm-1 Nu=3154,3150,3136.6(2),3129(2),3067,3060(2),1549, 1525(2),1516.5(2),1499,1451,1427,1423,1305,1277,1235,1187,1064,1052,980,941,939, 812,736,546,439,403,363,333,271 HF298=-25.433+/-2. kcal REF=Elke Goos DLR G3B3 calc. {HF298=-102.97+/-15. kJ REF=Thergas} Max Lst Sq Error Cp @ 200 K & 6000 K 0.51%. C4H9O2 tert-Buty T04/08C 4.H 9.O 2. 0.G 200.000 6000.000 B 89.11306 1 1.34566146E+01 2.40864396E-02-8.56308159E-06 1.36853372E-09-8.12706683E-14 2 -1.89690450E+04-4.18792381E+01 4.45494881E+00 2.89185105E-02 3.68274347E-05 3 -7.18116292E-08 3.18779709E-11-1.56103943E+04 9.17831465E+00-1.27983095E+04 4 106-97-8 N-C4H10 N-BUTANE ***This is an equilibrium mixture of 1/3 trans and 2/3 gauche through STATWT. T0=760 cal for gauche is included in V of C3H5*** STATWT=1/3 SIGMA=2 IA=3.6865 IB=24.704 IC=23.093 Ir=0.52483 ROSYM=3 V(3)=1154. cm-1 Ir=0.40633 ROSYM=3 V(3)=1154. cm-1 Brot1=1.5443 Brot2=-0.10258 Brot3=0.06043 Brot4=-0.00612 ROSYM=1 V(1)=401. V(2)=-40.97 V(3)=1152.7 cm-1 NU=2965,2872, 2853,1460,1442,1382,1361,1151,1059,842,432,2968,2930,1461,1257,948,731,2965, 2912,1460,1300,1180,803,2968,2780,2853,1461(2),1379,1290,1009,964,271 For Gauche T0=0 STATWT=2/3 SIGMA=2 IA=6.589 IB=20.299 IC=17.05 Internal rot as for trans Nu=2968(4),2920(2),2870(2),2860(2),1460(4),1450(2),1380(2),1370,1350, 1281,1233,1168,1133,1077,980(2),955,827,788,747,469,320 REF = CHEN, WILHOIT & ZWOLINSKI JPCRD 4,(1975),859 HF298=-125.79 kJ HF0=-98.463 kJ REF=TRC 10/85 {HF298=-125.852+/-0.37 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 200 K O.66 %. C4H10 n-butane g12/00C 4.H 10. 0. 0.G 200.000 6000.000 B 58.12220 1 9.44547835E+00 2.57856620E-02-9.23613194E-06 1.48631762E-09-8.87891206E-14 2 -2.01383773E+04-2.63477585E+01 6.14474013E+00 1.64500242E-04 9.67848789E-05 3 -1.25486208E-07 4.97846257E-11-1.75989467E+04-1.08058878E+00-1.51289733E+04 4 75-28-5 I-C4H10 ISOBUTANE (2-METHYLPROPANE) STATWT=1 SIGMA=81 IA=18.648 IB=10.777 IC=10.777 IR=3X(0.51364) V3=3851. cal V6=-150. cal NU=2962(5),2904,2880, 1477,1394,1177,797,433,2958,1450,981(3),2894(2),1477(2),1475(2),1371(2),1330(2), 1166(2),966(2),367(2),(TORSION 256,220(2)) HF298=-134.648+/-0.63 kJ REF=CHEN, WILHOIT & ZWOLINSKI Thermochim Acta 10 (1974),359 {HF298=-135.363+/-0.4 kJ REF=ATcT C 2011} MAX LST SQ ERROR Cp @ 200 K 0.64 % . C4H10 isobutane g 8/00C 4.H 10. 0. 0.G 200.000 6000.000 B 58.12220 1 9.76991697E+00 2.54997141E-02-9.14142587E-06 1.47328201E-09-8.80799697E-14 2 -2.14052667E+04-3.00329670E+01 4.45479140E+00 8.26058864E-03 8.29886433E-05 3 -1.14647616E-07 4.64569994E-11-1.84593929E+04 4.92740653E+00-1.62354727E+04 4 107-44-8 C4H10FO2P SARIN CH(CH3)2OP(O)FCH3 SIGMA=1 IA=30.2727 IB=73.8283 IC=81.2613 [Ir(CH3)=0.51728 ROSYM=3 V(3)=340. cm-1]x3 Ir(-CH(CH3)2)=5.326 ROSYM=2 V(1)=267. V(2)=225.7 V(3)=1262 Nu=3169(2),3137.8(2),3132,3124,3081,3076.6, 3055,3051,1523,1509,1500,1495.5,1475(2),1435,1424,1367(2),1366,1304,1207,1166, 1138,1007.5,956,953,944,934,893,846,769,722,499,473,425,403,370,307,260,252, 239.5,221,[172,143,62,33.46 internal rotation] HF298=-240.40+/-5. kcal REF=Glaude Khalfa et al JPC A 119(42),(2015),10527{ HF298=-230.2+/-9.57 kcal REF=C.MELIUS DATABASE BACMP4 #2417 Q2U} Max Lst Sq Error Cp @ 6000 K 0.52%. WARNING! The regular 7 term NASA polynomial can accomodate only four elements. The fifth element is included in the 9 term NASA polynomial or in the Therm.dat file for use only with the extended CHEMKIN II/SENKIN program. C4H10FO2P Sarin T 9/16 WARNING! G 200.000 6000.000 C 140.09316 1 1.73050052E+01 2.87776049E-02-1.03265378E-05 1.66328144E-09-9.93469511E-14 2 -1.28695455E+05-6.03057293E+01 8.77825953E+00 2.50671311E-02 5.68640574E-05 3 -9.18558387E-08 3.84663975E-11-1.25043706E+05-9.75827654E+00-1.20973286E+05 4 110-85-0 C4H10N2 1,4-Piperazine SIGMA=4 STATWT=1 IA=17.7816 IB=18.6214 IC=33.2233 Nu=3498,3454,3097(2),3072(2),3051,3047,2910.2900,1529,1523,1510(2),1499,1496, 1443,1416,1378,1365,1361,1315,1246,1206,1180,1166,1137,1082,1046.5(2),932,890, 880,850,826,773,579,476,447,412,263,261 HF298=32.058 kJ HF0=70.650 kJ REF=Burcat G3B3 calc {HF298=25+/-6.3 kJ An, Zhang et al Acta Chimica Sin. 39, (1981),485.} Max Lst Sq Error Cp @ 200 K 0.94%. C4H10N2 1,4-PIPE A03/05C 4.H 10.N 2. 0.G 200.000 6000.000 B 86.13568 1 1.04879953E+01 3.14741038E-02-1.12833865E-05 1.81933575E-09-1.08829314E-13 2 -2.32285856E+03-3.70632811E+01 3.22862722E+00 3.00564238E-03 1.30125796E-04 3 -1.73154524E-07 6.91836772E-11 1.91930968E+03 1.18480207E+01 3.85564609E+03 4 71-36-3 C4H10O-N 1-BUTANOL SIGMA=1 STATWT=1 IA=4.4899 IB=42.7094 IC=45.1130 REF=BURCAT G3B3; INTERNAL ROTATIONS: CH3-C3H6OH ROSYM=3 IR=0.485 POTENTIAL BARRIER V(3)=1140 cm-1 NEL=60 C2H5-C2H4OH ROSYM=1 IR=2.038 POTENTIAL BARRIER V(3)=1140 cm-1 NEL=60 C3H7-CH2OH ROSYM=1 IR=1.835 POTENTIAL BARRIER V(3)=1140 cm-1 NEL=60 C4H9-OH ROSYM=1 IR=0.127 POTENTIAL BARRIER V(3)=258.8 cm-1 NEL=60 NU=3300,2950(9),1470,1450(4),1294(7),1250,1070,1050,955(4),890(3),446,392,350 REF=Chao et. al, JPCRD 15,(1986),1369 HF298=-275.981+/-8. kJ REF=Burcat G3B3 {HF298=-277.+/-5. kJ REF=WEBBOOK 2010} Max Lst Sq Error Cp @ 200 K 0.77% C4H10O n-butanol T12/11C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1 1.14453981E+01 2.62486637E-02-9.53749303E-06 1.54602549E-09-9.27155225E-14 2 -3.89733289E+04-3.20184204E+01 5.25534724E+00 8.39981052E-03 9.32469281E-05 3 -1.31426669E-07 5.41344618E-11-3.57225870E+04 7.96501594E+00-3.31926957E+04 4 78-92-2 C4H10O -S 2-BUTANOL (D,L) SIGMA=1 STATWT=1 IA=10.3479 IB=24.5966 IC=31.7447 NU=3682,2980(6),2943(2),2891,1450(5),1394,1380(2),1350,1314,1290,1250,1145,1110, 1080,1034,992,970,912,820,780,500,435,382,274 INTERNAL ROTATIONS CH3-C2H4OHCH3 ROSYM=3 IR=0.5043 POTENTIAL BARRIER V(3)=1084.2 cm-1 NROTOR=1 C2H5CHOH-CH3 ROSYM=3 IR=0.5043 POTENTIAL BARRIER V(3)=1399.3 cm-1 NROTOR=1 C2H5-CHOHCH3 ROSYM=1 IR=3.027 POTENTIAL BARRIER V(3)= 752.3 cm-1 NROTOR=1 C4H9-OH ROSYM=1 IR=0.127 POTENTIAL BARRIER V(3)= 279.7 cm-1 NROTOR=1 REF=Chao et. al, JPCRD 15,(1986),1369 HF298=-295.332+/-8. kJ REF=Burcat G3B3 {HF298=-293.1 kJ REF=Chao & Rossini JC Eng Data 10,(1965),374} Max Lst Sq Error Cp @ 6000 K 0.56% 2-C4H10O 2-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1 1.13423542E+01 2.60390383E-02-9.27545029E-06 1.48476479E-09-8.82869285E-14 2 -4.11542960E+04-3.19576820E+01 5.26000817E+00 1.42000808E-02 7.03427399E-05 3 -1.02395728E-07 4.20953189E-11-3.81584660E+04 6.16846758E+00-3.55200516E+04 4 78-83-1 C4H10O Isobutanol (2-Methyl-1-propanol) CH3CH(CH3)CH2OH SIGMA=1 STATWT=1 IA=11.1023 IB=23.8747 IC=31.6577 REF=Burcat G3B3 INTERNAL ROTATIONS C4H9-OH ROSYM=1 IR=0.12817 POT. BARRIER V(3)= 258.8 cm-1 NROTOR=1 CH3-CH-(CH3)CH2OH ROSYM=3 Ir=0.5043 POT. BARRIER V(3)=1140. cm-1 NROTOR=2 CH3CH(CH3)-CH2OH ROSYM=1 Ir=1.493 POT. BARRIER V(3)=1140. cm-1 NROTOR=1 REF=Chao et. al, JPCRD 15,(1986),1369 HF298=-283.8+/-0.9 kJ REF=Connett JCT 7, (1975),1159 {HF298=-285.529+/-8. kJ REF=Burcat G3B3; HF298=-284.+/-1.5 kJ REF=Skinner & Snelson Trans. Faraday Soc. 56,(1960),1776} HF298(liq)=-334.6+/- 0.9 kJ REF=Connett 1975 ibid & Skinner and Snelson 1960 ibid Max Lst Sq Error Cp @ 6000 K 0.57%. C4H10O Isobutanol T 3/13C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1 1.15446400E+01 2.59447550E-02-9.28614165E-06 1.49112672E-09-8.89141571E-14 2 -3.98116443E+04-3.34535295E+01 4.69145906E+00 1.88161458E-02 6.06890080E-05 3 -9.41809687E-08 3.95898218E-11-3.67369319E+04 7.99861639E+00-3.41330998E+04 4 62958-68-3 C4H10O-T 2METHYL-2PROPANOL (CH3)3COH SIGMA=1 STATWT=1 IA=17.9133 IB=18.0111 IC=18.7766 NU=3643,2980(6),2910(2),2880,1472(5),1450,1395,1374(2),1330,1230, 1215,1140,1106(2),1013(3),919,748,462(2),424,356,344 INTERNAL ROTATIONS THREE EQUIVALENT ROTATIONS + 1 CH3-COH(CH3)2 ROSYM=1 IR=0.5145 POTENTIAL BARRIER V(3)=1329.1 cm-1]x3 C4H9-OH ROSYM=1 IR=0.1291 POTENTIAL BARRIER V(3)= 314.8 cm-1 REF=Chao et. al, JCP 15,(1986),1369 HF298=-75.386+/-2. kcal REF=Burcat G3B3 {HF298=-74.71+/-0.2 kcal REF=Wiberg & Hao JOC 56,(1991),5108} Max Lst Sq Error Cp @ 6000 K 0.54% T-C4H10O T-Butan T04/10C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1 1.21731391E+01 2.52590102E-02-8.98242713E-06 1.44006810E-09-8.57864665E-14 2 -4.38224452E+04-3.88900882E+01 4.10485167E+00 2.30241147E-02 5.30114070E-05 3 -8.79227908E-08 3.75864213E-11-4.04950482E+04 8.45121309E+00-3.79354916E+04 4 60-29-7 C4H10O Di Ethyl Ether C2H5-O-C2H5 SIGMA=2 STATWT=1 IA=4.6911 IB=37.5735 IC=40.1562 (Ir(CH3)=1.1243 ROSYM=3 V(3)=2400. cm-1)x2 (Ir(C2H5)=4.40215 ROSYM=1 V(3)=2400. cm-1)x2 Internal rotation was adjusted to fit experimental values of S and Cp from Webbook. Nu=3134(2),3129(2),3959(2),2992(2),2976,2962, 1570,1549,1532,1529,1514.7(2),1474,1441,1429,1401,1313,1307,1218,1192,1185,1173, 1107,1061,953,866,839,827442,434,259 HF298=-254.95+/-8.0 kJ REF=Burcat G3B3 {HF298=-252.7+/-2. kJ REF=Pedley Naylor & Kirby (1986); HF298=-252.2+/-0.79 kJ REF=Pilcher & Skinner Trans Farad. Soc. 59, (1963),316-330.} Max Lst Sq Error Cp @ 1300 K 0.72%. C4H10O DEE DiEth T10/08C 4.H 10.O 1. 0.G 200.000 6000.000 B 74.12160 1 1.21148613E+01 2.68657473E-02-1.00091071E-05 1.64819668E-09-9.99138869E-14 2 -3.71097729E+04-3.89453140E+01 7.80073957E+00-1.19288803E-02 1.38604126E-04 3 -1.67409979E-07 6.34537784E-11-3.33822761E+04-4.19210310E+00-3.06630043E+04 4 4813-50-7 n-C4H10O2 n-Butyl Hydroperoxide C4H9-O-OH SIGMA=1 STATWT=1 IA=4.8874 IB=71.0085 IC=73.5563 Ir(OOH)=2.859 V(3)=1479. cm-1 (as in ethylperoxide) Nu=3697,3116,3112,3092,3057.4(2),3048,3044,3030,3011,1559,1541,1528.5(2),1521, 1442,1433,1404,1385,1344,1318,1311,1256,1205,1159,1074,1050,1035,970,946,900.6, 829,754,507,373,322,248,196,147.5,140,104 HF298=-48.423+/-2. kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.55% n-C4H10O2 n-perox T03/09C 4.H 10.O 2. 0.G 200.000 6000.000 B 90.12100 1 1.28219158E+01 2.86823803E-02-1.02147914E-05 1.63572769E-09-9.73133952E-14 2 -3.07798233E+04-3.94377500E+01 8.00936535E+00-2.66942443E-04 1.16727305E-04 3 -1.51711952E-07 6.00701432E-11-2.75032149E+04-4.64152531E+00-2.43672606E+04 4 75-91-2 C4H10O2 tert-Butyl Hydroperoxy (CH3)3COOH SIGMA=3 STATWT=1 IA=18.9790 IB=30.459 IC=30.5038 (Ir(CH3)=0.515 ROSYM=3 V(3)=1399.1 cm-1)x3 Ir(OH)=0.1281 ROSYM=1 V(3)=258 cm-1 NU=3705,3148,3137(2),3133,3125,3120, 3064,3057,3053,1552,1527(2),1518(2),1500,1447,1421.5(2),1381,1295,1277(2),1241, 1063,1052,973,946,929,925,871,751,530,464,405,357,339,267,257,248 HF298=-241.09 +/-8 kJ REF=Burcat G3B3 {F298=-247.78+/-10 kJ REF=Thergas; HF298=-246.5+/-5. kJ REF=Kozlov & Rabinovich Tr Khim Khim Tekhnol. (1964) 189-193}. Max Lst Sq Error Cp @ 6000 K 0.48%. C4H10O2 t-Butyl T02/10C 4.H 10.O 2. 0.G 200.000 6000.000 B 90.12100 1 1.52702114E+01 2.56462637E-02-9.02796199E-06 1.43759278E-09-8.52381573E-14 2 -3.58539067E+04-5.44966764E+01 3.96033042E+00 4.06267078E-02 1.85652131E-05 3 -5.72128820E-08 2.73014984E-11-3.20467014E+04 7.55565609E+00-2.89963507E+04 4 110-63-4 C4H10O2 1,4-butanediol SIGMA=2 STATWT=1 IA=8.4882 IB=56.2243 IC=60.8477 [Ir(OH)=0.13901 ROSYM=1 V(3)=400 cm-1]x2 Nu=3828(2),3107,3089,3047,3037, 3001.2(2),2972.5(2),1537(2),1503,1490,1462,1460,1421,1349,1341,1310,1283,1262, 1242,1164,1155,1113,1075,1069,986.5,963,908,839,765,534,457,302,293,259,230,168, [117,59.14 int rot]x2 HF298=-103.262+/-2. kcal REF=Burcat G3B3 {HF298=-101.2 kcal REF=Vasiliu et al JPC C 115,(2011),15702; HF298=-426.+/-5.7 kJ REF=Knauth & Sabbah Struct Chem 1,(1990),43; HF298=-117.57+/-0.72 kcal REF=Pedley TRC 1994} Max Lst Sq Error Cp @ 6000 K 0.56%. C4H10O2 1,4 b.diolT 8/15C 4.H 10.O 2. 0.G 200.000 6000.000 B 90.12100 1 1.18087638E+01 2.88804212E-02-1.02314316E-05 1.63677192E-09-9.73772076E-14 2 -5.80862660E+04-3.58110912E+01 7.17250515E+00-5.13210639E-04 1.15998711E-04 3 -1.49438258E-07 5.87774002E-11-5.48361037E+04-1.86674181E+00-5.19631593E+04 4 111-46-6 C4H10O3 DiethyleneGlycol (HOCH2CH2)2O SIGMA=2 STATWT=1 IA=10.0828 IB=87.5848 IC=93.2670 [Ir(OH)=0.1361 ROSYM=1 V(3)=380. cm-1]x2 [Ir(-CH2OH)=3.94 ROSYM=1 V(3)=1200. cm-1]x2 Nu=3767,3724,3105,3052,3034,3025, 3006,3001,3000,2990,1566,1534,1530,1498,1459,1434,1401,1384,1313,1279,1270, 1241.5(2),1181,1171,1144,1099,1094,1059,1037,915,878,843,571,465,420,394,295, 250,188,[147,120,70,56 int rot] REF=Burcat G3B3 HF298=-551.38+/-0.79 kJ REF=Steele et al J Chem Eng Data 47(4),(2002),667 {HF298=-556.35+/-8. kJ REF=Burcat G3B3} HF298=-629.94+/-0.52 kJ REF=Steele et al ibid. Max Lst Sq Error Cp @ 6000 K 0.53%. C4H10O3 DiEthyle T 2/15C 4.H 10.O 3. 0.G 200.000 6000.000 B 106.12040 1 1.57525805E+01 2.92335816E-02-1.04827309E-05 1.68296774E-09-1.00203581E-13 2 -7.36718351E+04-4.95223169E+01 9.20684777E+00 8.63741878E-03 1.00412665E-04 3 -1.37447381E-07 5.52766446E-11-7.00859355E+04-6.62496167E+00-6.63153932E+04 4 149-32-6 C4H10O4 1,2,3,4-Erythritol (ButaneTetraol) SIGMA=2 STATWT=1 IA=27.9851 IB=55.5302 IC=74.3859 [Ir(OH)=0.12817 ROSYM=1 V(3)=1900. cm-1]x4 Ir(-CH2(OH)=1.493 ROSYM=1 V(3)=470 Nu=3844,3789,3784.5,3744,3122,3062,3032, 3020,3012,2969,1539,1515,1486.5,1445,1428,1417,1405,1378,1330,1308,1286,1241.5, 1212,1203,1137,1133,1102,1076.5,1071,1024,985,906,853,686,589,576,544,491,437, 407,377,320,246,[228.5,206,153.5,105.5,62.7 int rot] REF=Burcat B3LYP/6-31G(d) HF298=-182.20 kcal REF=RMG Green 2013 {HF298=-182.1 kcal REF=NIST 94; HF298=-182.4 kcal REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.60%. C4H10O4 ErythritolT 1/16C 4.H 10.O 4. 0.G 200.000 6000.000 B 122.11980 1 1.95256025E+01 2.60131053E-02-9.21432940E-06 1.47499525E-09-8.78761359E-14 2 -1.00698161E+05-7.60362211E+01 3.37767316E-01 4.73140618E-02 5.30768652E-05 3 -1.16319020E-07 5.33018227E-11-9.41539715E+04 2.99793419E+01-9.16860765E+04 4 109-79-5 C4H10S 1-Butanethiol C4H9SH SIGMA=1 STATWT=1 IA=5.2637 IB=63.8326 IC=67.0085 Ir(CH3)=0.5145 ROSYM=3 V(3)=270. cm-1 Ir(SH)=0.55764 ROSYM=1 V(3)=600. cm-1 Ir(C2H5)=4.6966 ROSYM=1 V(3)=1200. cm-1 Nu=3122.6,3116,3111, 3078,3069,3054,3046,3039,3028,2681,1542,1529.6(2),1518(2),1443.5,1417,1354(2), 1324.5,1277,1247.5,1144,1094,1072,1040,939.5,934,855,803,749,738,390,318.6,249, 187 HF298=-20.536+/-2 kcal REF=Burcat G3B3 {HF298=-26.0 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K & 6000 K 0.57%. C4H10S C4H9SH T02/13C 4.H 10.S 1. 0.G 200.000 6000.000 B 90.18820 1 1.06272657E+01 2.68607695E-02-9.55936127E-06 1.53059845E-09-9.10323528E-14 2 -1.57543575E+04-2.58577970E+01 7.43822358E+00-7.92238389E-04 1.02590961E-04 3 -1.31945915E-07 5.20772086E-11-1.31867720E+04-8.00716475E-01-1.03340574E+04 4 352-93-2 C4H10S DiEthylSulfide (C2H5)2S SIGMA=2 STATWT=1 IA=5.8943 IB=49.5314 IC=53.3216 [Ir(CH3)=0.5145 ROSYM=3 V(3)=270. cm-1]x2 Ir(C2H5)=4.6966 ROSYM=1 V(3)=1200. cm-1 Nu=3132.6(2),3122(2),3093,3089,3055.3(2),3049(2),1535.3(2), 1523(3),1515,1439(3),1300,1284,1279,1110,1065(2),1048,1001.5,998,810.5,794,691, 687,336,327,249.5,246 HF298=-19.517+/-2 kcal REF=Burcat G3B3 {HF298=-83.5+/- 2.3 kcal REF=Voronkov et al Dokl Phys Chem (Engl Trans) 307,(1989),650} Max Lst Sq Error Cp @ 200 @ 6000 K 0.59%. C4H10S (C2H5)2S T02/13C 4.H 10.S 1. 0.G 200.000 6000.000 B 90.18820 1 1.00239649E+01 2.76221895E-02-9.87790929E-06 1.58632277E-09-9.45298847E-14 2 -1.50813494E+04-2.44615211E+01 7.55497975E+00-3.44520317E-03 1.08517843E-04 3 -1.37179986E-07 5.38124043E-11-1.26337284E+04-2.75815637E+00-9.82127967E+03 4 44209-06-5 C4H11O+ Oxonium-Ethyl-Dimethyl (CH3)2-O-C2H5+ SIGMA=2 STATWT=1 IA=10.9742 IB=23.9455 IC=31.2570 Ir(CH3)=0.52354 ROSYM=3 V(3)=411 cm-1 Nu=3247,3232, 3212,3210,3193,3163,3142,3110,3104,3100,3075,1533,1522(2),1516,1512,1501, 1496(2),1469,1445,1416,1329,1269,1231,1205,1151,1143,1115,984,955,857,820,687, 440,403,334,288,228,185,163 HF298=497.984+/-8 kJ REF=Burcat G3B3 (thermal electron) {HF298=490.+/-15 kJ REF=Tu Holmes JAS For Mass Spectr 10,(1999),386 (stationary electron)} Max Lst Sq Error Cp @ 1300 K 0.63%. C4H11O+ Oxonium T10/14C 4.H 11.O 1.E -1.G 298.150 6000.000 B 75.12899 1 9.41866464E+00 3.13815691E-02-1.11039894E-05 1.77410334E-09-1.05428724E-13 2 5.46000657E+04-2.53557791E+01 4.76501693E+00 1.78290766E-02 5.63814406E-05 3 -7.68147655E-08 2.92041503E-11 5.73201177E+04 5.46915280E+00 5.98933671E+04 4 1476849-22-5 C4H11O+ DiEthyl Oxonium (C2H5)2OH+ SIGMA=2 STATWT=1 IA=8.1467 IB=34.3188 IC=34.6674 [Ir(CH3)=0.52354 ROSYM=3 V(3)=680.cm-1]x2 Nu=3651,3213,3195,3164, 3151,3142.5(2),3132,3123,3074,3065,1527(2),1512.2(2),1522,1507,1456,1447,1442, 1400,1386,1323,1296,1216,1150,1126,1090,980,973,833,811,775,716,630,404,401,283, 259,214 HF298=468.077+/-8. kJ REF=Burcat G3B3 (thermal Electron) Max Lst Sq Error Cp @ 1300 K 0.59%. C4H11O+ (C2H5)2OH+T11/14C 4.H 11.O 1.E -1.G 298.150 6000.000 B 75.12899 1 9.93034521E+00 3.02853390E-02-1.06660779E-05 1.69877827E-09-1.00731034E-13 2 5.09606767E+04-2.83500513E+01 3.23373030E+00 3.04473021E-02 2.67898693E-05 3 -4.94050560E-08 2.00818078E-11 5.38304451E+04 1.10075657E+01 5.62964023E+04 4 627-49-6 C4H11P DiethylPhosphine (C2H5)2PH SIGMA=3 STATWT=1 IA=6.6186 IB=51.8905 IC=55.2535 [Ir(CH3)=0.51547 ROSYM=3 V(3)=700. cm-1]x3 Nu=3118.8(2), 3109.9(2),3084(2),3042.2(2),3041(2),2351,1517.3(2),1514.3(2),1491.8,1484, 1427.2(2),1304,1282(2),1269,1084,1073,1070,1027,996,988,869,837,721,705,654,649, 316,308,237,231,[138,87,64.4 internal rotation] HF298=-20.44+/-2. kcal REF=Burcat G3B3 {HF298=-24. kcal estim REF=Lias et al JPCRD 17,(1988), Suppl 1; HF298=-89.6+/-2.1 kJ REF=Korcher Baer et al JPC 111(1), (2007),16 mass spectrom} Max Lst Sq Error Cp @ 6000 K 0.58% C4H11P DiEthylP T 7/16C 4.H 11.P 1. 0.G 200.000 6000.000 B 90.10390 1 1.13426818E+01 2.90856730E-02-1.03479424E-05 1.65927538E-09-9.88496925E-14 2 -1.60114351E+04-3.47020239E+01 5.19102276E+00 2.34294626E-02 4.52843757E-05 3 -7.16137386E-08 2.93497157E-11-1.31472365E+04 2.69437952E+00-1.02857486E+04 4 921756-46-9 C4H11P+ DiethylPhosphine cation (C2H5)2PH+ SIGMA=3 STATWT=2 IA=5.5548 IB=54.3448 IC=57.4885 [Ir(CH3)=0.51547 ROSYM=3 V(3)=700. cm-1]x3 Nu=3156(2), 3151(2),3103(2),3071.2(2),3018,3010,2496,1510.3(2),1507.3(2),1439,1437(2), 1430.5,1293,1283,1437(2),1430.5,1293,1283,1258,1235,1083,1071,1055,987,972,968, 872,774,701,663.5,658,,501,302,290,222,220,[109,65,56 internal rot] HF298=711.000+/-8. kJ thermal electron REF=Burcat G3B3 {HF298=742 kJ estimate REF=Lias etal. JPCRD 17(1988) Suppl. 1; HF298=676.1+/-2.5 kJ thermal electron REF=Korcher Baer et al JPC 111(1),(2007),16 mass spectrom}} Max Lst Sq Error Cp @ 1300 K 0.58%. C4H11P+ DiEthylP+ T 7/16C 4.H 11.P 1.E -1.G 298.150 6000.000 B 90.10335 1 1.16787301E+01 2.86429491E-02-1.01550980E-05 1.62447902E-09-9.66135917E-14 2 7.97832193E+04-3.52598377E+01 3.08153772E+00 4.27031077E-02-5.21835820E-06 3 -1.81613774E-08 9.28953680E-12 8.27739864E+04 1.18476823E+01 8.55131571E+04 4 N/A C4H11P- DiethylPhosphine anion (C2H5)2PH- SIGMA=3 STATWT=2 IA=12.0222 IB=66.7050 IC=74.4866 [Ir(CH3)=0.51547 ROSYM=3 V(3)=700. cm-1]x3 Nu=3193, 3109,3089,3054,3051,3033,3011,2998,2944,2795,2259,1512,1500,1497,1487.5,1481, 1474,1400.7(2),1274,1246,1212,1066.2(2),1014,1004.5,961,846,819,681,607,478,356, 321,295,254,127,119,58,[39,10.97 internal rot] HF298=95.064+/-8. kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.54%. C4H11P- DiEthylP- T 7/16C 4.H 11.P 1.E 1.G 298.150 6000.000 B 90.10445 1 1.33571494E+01 2.72720810E-02-9.68915817E-06 1.55196569E-09-9.23803318E-14 2 5.42239325E+03-3.88415695E+01 6.66273888E+00 3.77186541E-02-6.19183185E-06 3 -1.18099677E-08 6.02006419E-12 7.84573623E+03-1.86758948E+00 1.14335060E+04 4 75-76-3 C4H12Si TetraMethylSilane Si(CH3)4 SIGMA=8 STATWT=1 IA=27.5158 IB=27.5212 IC=27.5255 [Ir(CH3)=0.5157 ROSYM=3 V(3)=1700. cm-1]x4 Nu=3116.3(3),3113(5), 3039,3036(3),1491.5(2),1489,1473.3(3,1471.4(2),1322,1309.6(3),901.4(3),844(2), 699,694.6(2),690(3),574,229.6(3),183(2),[165,158,155,140 internal rotation] HF298=-219.338+/-8 kJ REF=Burcat G3B3 {HF298=-286.6 kJ REF-JANAF 60} Max Lst Sq Error Cp @ 6000 K 0.46%. C4H12Si Si(CH3)4 T 1/16C 4.H 12.SI 1. 0.G 200.000 6000.000 B 88.22358 1 1.67322026E+01 2.60756925E-02-9.16695471E-06 1.45810044E-09-8.63770970E-14 2 -3.37311844E+04-6.42852938E+01 2.20422484E+00 5.65017664E-02-8.38450759E-06 3 -3.71310877E-08 2.18222678E-11-2.94114912E+04 1.26390256E+01-2.63801273E+04 4 62804-39-1 C4H12Si+ TetraMethylSilane cation SIGMA=12 STATWT=2 IA=28.7233 IB=28.7383 IC=28.9312 [Ir(CH3)=0.52354 ROSYM=3 V(3)=1700. cm-1]x4 Nu=3258(3),3156.5(2), 3114,3111.5(2),3085,3027,3020.3(2),1471,1448.2(2),1437(2),1419,1414(2),1326, 1300.4(2),1101,906.2(2),870,744.5(2),722,663(2),595,476,473,282,222(2),218,145, 140,[138,132,131,94 int.rot] HF298=706.536+/-8 kJ thermal electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.42%. C4H12Si+ cation T 2/16C 4.H 12.SI 1.E -1.G 298.150 6000.000 B 88.22303 1 1.78639104E+01 2.47668553E-02-8.62678380E-06 1.36338715E-09-8.03960229E-14 2 7.75060039E+04-6.79010907E+01 4.19627165E-01 8.20254461E-02-7.97516826E-05 3 4.00188379E-08-7.42525551E-12 8.18344006E+04 1.98546722E+01 8.49762644E+04 4 542-91-6 C4H12Si DiEthylSilane (C2H5)2SiH2 SIGMA=4 STATWT=1 IA=6.3195 IB=56.6674 IC=59.9485 [Ir(CH3)=0.51547 ROSYM=3 V(3)=480. cm-1]x2 [Ir(c2h5)=2.859 ROSYM=1 V(3)=1700. cm-1]x2 Nu=3112(2),3101.7(2),3067,3063,3041..5(2),3031, 3028,2202.7(2),1536.5(2),1533(2),1492,1487,1443(2),1289(2),1284,1275,1057,1037, 1016,998,992,986,966,840,798,768.5,674.5,660,570,471,290,263,220,[214,106,77.13, 58.8 internal Rot] HF298=-25.335+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.56%. C4H12Si (C2H5)2SiHT 2/16C 4.H 12.SI 1. 0.G 200.000 6000.000 B 88.22358 1 1.36760431E+01 2.95421431E-02-1.05865993E-05 1.69847501E-09-1.01118716E-13 2 -1.94876709E+04-4.47679001E+01 6.71319547E+00 1.28022535E-02 9.01143699E-05 3 -1.26962991E-07 5.15621158E-11-1.58891485E+04-3.09500437E-01-1.27489942E+04 4 150374-45-1 C4H12Si+ DiEthylSilane cation (C2H5)2SiH2+ SIGMA=4 STATWT=1 IA=7.6952 IB=50.6142 IC=55.1378 [Ir(CH3)=0.51547 ROSYM=3 V(3)=480. cm-1]x2 [Ir(c2h5)=2.859 ROSYM=1 V(3)=1700. cm-1]x2 Nu=3183.8(2),3152.4(2),3111.5(2), 3097.6(2),2952,2940,2336,2308,1513.8(2),1484,1475,1428(2),1379(2),1228(2),1227, 1071,964,942,938,926.5,917,911.5(2),776.5,744,707,566(2),467,249,232,194.5,177, [115,113,58(2) Internal Rotation] HF298=821.349+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.52%. (C2H5)2SiH2+ T 2/16C 4.H 12.SI 1.E -1.G 298.150 6000.000 B 88.22303 1 1.50802822E+01 2.80051052E-02-9.96644898E-06 1.59096503E-09-9.43731118E-14 2 9.18660138E+04-5.02682519E+01 2.33946888E+00 5.61274543E-02-2.17717418E-05 3 -1.05287333E-08 8.44908226E-12 9.58019836E+04 1.74265012E+01 9.87850156E+04 4 594-27-4 C4H12Sn TetraMethylStanum Sn(CH3)4 SIGMA(external)=12 STATWT=1 IA=IB=IC=35.1336 (IB=0.50857 ROSYM=3 V3=154. cm-1)x3 IB=0.50857 ROSYM=3 V3=147. cm-1 Nu=2928(3),2926(5),2859,2857(3),1444.5(3),1435(5),1257,1246, 768(3),766(2),656.5(3),486(3),465,136(3),126(2) HF298=-20.502+/-4.2 kJ HF0=+11.00 kJ REF=Allendorf & Melius JPC A 109(2005),4939 Max Lst Sq Error Cp @ 6000 K 0.55% Sn(CH3)4 A 6/05SN 1.C 4.H 12. 0.G 200.000 6000.000 B 178.84808 1 1.38790401E+01 2.92000977E-02-1.04178179E-05 1.67323152E-09-9.97829904E-14 2 -8.81907052E+03-4.02553679E+01 6.19363827E+00 3.87714034E-02 5.88990229E-06 3 -3.20231048E-08 1.54029293E-11-6.03168664E+03 2.46477535E+00-2.46576166E+03 4 871-33-0 C4H12Sn DiEthylDiHydroxyStanum (C2H5)2SnH2 SIGMA(external)=2 STATWT=1 IA=18.0524 IB=56.3213 IC=68.6493 Ir(C2H5)=3.2144 ROSYM=1 V3=430.2 cm-1 Ir(C2H5)=3.02226 ROSYM=1 V3=447.7 cm-1 Ir(CH3)=0.4968 ROSYM=3 V3=1025 cm-1 Ir(CH3)=0.5069 ROSYM=3 V3=14002.5 cm-1 Nu=2915.5(2),2898(2),2892.5(2), 2863.5(2),2849.5(2),1760,1752,1475(2)1470(2),1439(2),1396.5(2),1236,1233, 1221(2),1002,996,938,933,931(2),704,677,672,580,513,463,449,347,244,211,207.5 HF298=56.484+/-7.6 kJ HF0=90.910 kJ REF=Allendorf & Melius JPC A 109(2005),4939 Max Lst Sq Error Cp @ 1300 K 0.57% H2Sn(C2H5)2 A 6/05SN 1.C 4.H 12. 0.G 200.000 6000.000 B 178.84808 1 1.53342568E+01 2.85972363E-02-1.03797982E-05 1.67880820E-09-1.00479429E-13 2 -3.20700314E+02-4.91843361E+01 5.22643062E+00 3.83917158E-02 2.00663186E-05 3 -5.18248688E-08 2.32704274E-11 3.44291836E+03 7.61234779E+00 6.79342499E+03 4 1071-98-3 C4N2 CARBON SUBNITRID (2-BUTYNEDINITRILE) SIGMA=2 STATWT=1 B0=0.044891 cm-1 Nu=2333,2267,2241,1154,640,504(2),471(2),263(2),107(2) REF=Khanna et al Spectro- chim Acta 43A,(1987),421 & Brown et al JPC 93(1989),5679 HF298=529.2+/-0.8 kJ REF=TRC 12/93 Max Lst Sq Error Cp @ 1300 K 0.43% C4N2 g 6/01C 4.N 2. 0. 0.G 200.000 6000.000 B 76.05628 1 1.04153519E+01 5.71823954E-03-2.12579288E-06 3.50943265E-10-2.13327917E-14 2 6.00000379E+04-2.67166250E+01 2.17476309E+00 4.76126863E-02-8.98016589E-05 3 8.41509508E-08-2.97993323E-11 6.15242900E+04 1.16619961E+01 6.36477676E+04 4 132029-05-1 C4N8O6 DDFP 1,4-DiNitro-DiFurazano-Piperazine SIGMA=4 STATWT=1 IA=148.5664 IB=178.5578 IC=286.0760 [Ir(NO2)=5.96 ROSYM=2 V(3)=150. cm-1] Nu=1772,1767, 1658,1635,1570,1556,1462,1402,1353,1333,1316,1249,1138,1059,996,949,945,912,904, 871,863,852,801,793,735,725,717,712,611,604,499,485,482,452,429,426,378,349,303, 280,249,174,160,120,64,62 REF=Burcat B3LYP/6-31(d) HF298=173.1+/-3. kcal REF=Osmont & Catoire C&F 151,(2007),262 {HF298=178.74 kcal REF=Yong,Weihua, Heming Struct Chem 24(4),,(2013),1071} Max Lst Sq Error Cp @ 1300 K 0.55%. C4N8O6 DDFP T 8/14C 4.N 8.O 6. 0.G 200.000 6000.000 B 256.09312 1 3.19751109E+01 1.92588683E-02-7.63147650E-06 1.30708449E-09-8.13335936E-14 2 7.40398595E+04-1.34520868E+02 1.44726761E+00 9.08547501E-02-4.34912779E-05 3 -2.46037912E-08 2.06213050E-11 8.30602202E+04 2.61533207E+01 8.71068049E+04 4 12595-82-3 C5 singlet linear SIGMA=2 STATWT=1 IB=32.7 Nu=1600,400,1950,1540,520(2), 330(2),130(2) REF=Gurvich 91 HF0=1061.18+/-8. kJ REF=Karton Martin Molec. Phys. 107,(2009),977 {HF0=1040.+/-60. kJ HF298=1050.92 KJ REF=Gurvich 1991; HF298=1079.5+/-18. kJ REF=Van Orden & Saykally Chem.Rev 98,(1998),2313} Max Lst Sq Error Cp @ 1200 K 0.45% C5 singlet T 4/09C 5. 0. 0. 0.G 200.000 6000.000 B 60.05350 1 9.57457778E+00 3.86015281E-03-1.47557187E-06 2.48047048E-10-1.52658925E-14 2 1.25601820E+05-2.37138849E+01 3.35872933E+00 3.24350990E-02-5.93058881E-05 3 5.60115450E-08-2.03075453E-11 1.26924549E+05 6.04912423E+00 1.28944731E+05 4 118-74-1 C5Cl6 PerChloCycloPentadiene SIGMA=2 STATWT=1 IA=157.7722 IB=166.6991 IC=273.7017 Nu=1664,1626,1239,1184,1137.5,962,959,787,710,674.5,659,644,548.5, 390,388,371,357,337,237.6,200,173,165.4,164.8,132.5,124.3,79.94,61.27 REF=Burcat B3LYP/6-31G(d) HF298=-11.7+/-4.4 kJ REF=Lyubarskii & Smolyanets Vses. Konf.Kalorim. Rasshir. Tezisy Dokl. 7th, (1977),1,119-121. Max Lst Sq Error Cp @ 1300 K 0.35%. C5Cl6 CycloPer T10/08C 5.CL 6. 0. 0.G 200.000 6000.000 B 272.76970 1 2.39159278E+01 7.18195236E-03-2.79592982E-06 4.75524205E-10-2.94989886E-14 2 -9.97678914E+03-8.68419540E+01 4.61554791E+00 7.67597084E-02-1.04982388E-04 3 7.28115486E-08-2.04564411E-11-5.40175215E+03 8.99054750E+00-1.40717853E+03 4 699-39-8 C5F6 PerfluoroCycloPentadiene SIGMA=2 STATWT-1 IA=65.8686 IB=71.9124 IC=122.6624 Nu=1835,1815,1430,1409,1361,1201.5,1167,1151,1016,1005.5,809,649.5, 646.5,627,547,482.5,450,439,401.6,319,256,236,233.4,187.7,172.1,102.4,94.35 HF298=-222.989+/-2. kcal REF=Burcat G3B3. Max Lst Sq Error Cp @ 1300 K 0.47%. C5F6 CycloPerF T10/08C 5.F 6. 0. 0.G 200.000 6000.000 B 174.04392 1 2.11652976E+01 9.87525990E-03-3.82244442E-06 6.47724073E-10-4.00808323E-14 2 -1.20271707E+05-7.91397136E+01 3.04486174E+00 6.62763483E-02-7.30154024E-05 3 4.11912388E-08-9.67129009E-12-1.15497133E+05 1.31205110E+01-1.12211781E+05 4 678-26-2 C5F12 PERFLUOROPENTANE (FC-4-1-12) SIGMA=18 CALCULATED and EXTRAPOLATED USING NIST 94 AND BOZZELLI & RITTER'S PROGRAM. HF298=-607.86 KCAL Max Lst Sq Error Cp @ 1400 K 0.18% C5F12 FC 41-12 T12/94C 5F 12 0 0G 298.150 5000.000 E 288.03584 1 0.36667427E+02 0.11143649E-01-0.46707310E-05 0.86434283E-09-0.58866364E-13 2 -0.31952055E+06-0.15059131E+03 0.41651260E+00 0.12785646E+00-0.14464730E-03 3 0.74809522E-07-0.14534599E-10-0.31055833E+06 0.32067147E+02-0.30588830E+06 4 104602-63-3 C5H RAD STATWT=2 IB=35.038 NU=3323,2230,2078,1273,729,625(2),540(2),350(2), 148(2) HF298=860.+/-20. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992), 53 {HF298=778.3 kJ REF=DUFF & BAUER JCP 36,(1962),1754.} MAX LST SQ ERROR Cp @ 1300 K 0.38 % . C5H T11/07C 5.H 1. 0. 0.G 200.000 6000.000 C 61.06144 1 9.92848338E+00 5.92400914E-03-2.14778074E-06 3.48972978E-10-2.09879567E-14 2 9.98836122E+04-2.52105925E+01 1.01045372E+00 4.79811849E-02-8.36082003E-05 3 7.34960733E-08-2.48468148E-11 1.01604917E+05 1.68900980E+01 1.03433636E+05 4 117992-78-6 C5H2 RAD *HC=C=C=C=CH* Biradical SIGMA=2. T0=0 STATWT=3. IB=37.7286 NU=627(2),350(2),1900,630(2),3329(2),1800,550(2),1570,450(2),843 T0=1576.4 STATWT=2. T0=2624. STATWT=1. HF0=165. kcal HF298=165.224 kcal REF=DUFF & BAUER Los-Alamos Rept.2556 (1961), also JCP 36,(1962),1764 {HF298=172.58 kcal REF=Thergas; HF298=230.6 kcal REF=NIST 94} MAX LST SQ ERROR CP @ 400 K 0.42 % . C5H2 *HC=C=C=C=CH*T 3/10C 5.H 2. 0. 0.G 200.000 6000.000 C 62.06938 1 1.09572901E+01 8.08126360E-03-3.01049911E-06 4.97347268E-10-3.02394661E-14 2 7.89310758E+04-3.40756403E+01-2.42741060E+00 6.73069275E-02-1.12795825E-04 3 9.67524018E-08-3.23409316E-11 8.16964278E+04 3.00422504E+01 8.31436658E+04 4 591755-73-6 C5H2Cl2O 3.4-DICHLORO-2,4-CYLOPENTADIENE-1-ONE SIGMA=2 IA=42.3909 IB=71.0170 IC=113.407915 NU=3286,3285,1814,1652,1620,1278,1218,1136,1103,929,886,863,766, 713,695,629,529,479,422,378,292,176,148,143 HF298=-12.17 kJ HF0=-5.59 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.44% C5H2Cl2O 3,4-Cyc T06/03C 5.H 2.O 1.CL 2.G 200.000 6000.000 B 148.97418 1 1.57844051E+01 1.13161217E-02-4.17819275E-06 6.87366689E-10-4.17039260E-14 2 -7.74449233E+03-5.36347657E+01 1.25636860E+00 5.24381406E-02-4.28285490E-05 3 1.08399553E-08 1.86208134E-12-3.81291739E+03 2.10643718E+01-1.46370622E+03 4 591768-87-5 C5H2Cl3 TRI-CHLORO-1,3,4-CYCLOPENTADIENYL RADICAL STATWT=2 SIGMA=2 Ia=41.11508 Ib=112.3192 Ic=153.4698 Nu=3289,3288,1505,1496,1365,1269, 1239,1103,1051,912,821,799,737,620,601,594,472,381,375,325,200,169,161,125 HF298=152.68 kJ HF0=158.05 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.40%. C5H2Cl3 1,3,4 tr T 6/03C 5.H 2.CL 3. 0.G 200.000 6000.000 B 168.42748 1 1.68990170E+01 1.02613023E-02-3.78469676E-06 6.22286260E-10-3.77437852E-14 2 1.18158638E+04-5.72327613E+01 1.95135592E+00 5.38396460E-02-4.68814466E-05 3 1.40727391E-08 9.77870650E-13 1.57742002E+04 1.92546669E+01 1.83630785E+04 4 N/A C5H2Cl3 1,3,4-TriChloro-1,2,4-Pentatriene-5-yl HClC=C=CCl-CCl=CH* STATWT=2 SIGMA=1 IA=60.5190 IB=110.8803 IC=164.2492 Ir=15.1217 V3=3500. cm-1 estim. Nu=3332,3217,2048,1646,1367,1233,1069,824,811,763,666,649,603,585,520,464,375, 316,297,236,189,104.6,68.37 HF298=109.958 kcal REF=Burcat G3B3 calc {NoNIST; HF298=50.2 kcal REF=THERGAS very approx.} Max Lst Sq Error Cp @ 1300 K 0.42% C5H2Cl3 Radical T05/07C 5.H 2.CL 3. 0.G 200.000 6000.000 B 168.42748 1 1.80490622E+01 8.98650359E-03-3.45735225E-06 5.82188518E-10-3.58328874E-14 2 4.86865235E+04-5.76751579E+01 1.80193647E+00 7.15385441E-02-1.02932653E-04 3 7.65273630E-08-2.28106218E-11 5.23847266E+04 2.21202594E+01 5.53326981E+04 4 N/A C5H2N3O6 1,3,4-triNitro-2,4-Cyclopentadiene-1-yl C5H2(NO2)3 SIGMA=2 STATWT=2 A=3.6246 B=1.6655 C=1.1890 [Ir(NO2)=5.96 ROSYM=2 V(3)=600. cm-1]x3 Nu=3301,3297,1650,1641,1631,1582,1486,1431,1413,1391,1364,1309,1173,1165,1086, 1068,870,864,858,845,802,752,742,728,712,648,589,548,510,479.5,361,351,317,268, 235,163,159,135,101 REF=Burcat B3LYP/6-31G(d) HF298=155.034 kJ REF=Pitz & Westbrook Proc. Comb. Inst. 31,(2007),2343 Max Lst Sq Error Cp @ 1300 K 0.53% C5H2N3O6* CPD-triNT 7/14C 5.H 2.N 3.O 6.G 200.000 6000.000 B 200.08600 1 2.60773775E+01 1.77275025E-02-6.91292098E-06 1.17034020E-09-7.22140627E-14 2 8.21510371E+03-1.06880209E+02 5.29493602E+00 6.68078840E-02-3.53474066E-05 3 -9.13676531E-09 1.03714370E-11 1.44235624E+04 2.64146111E+00 1.86461980E+04 4 115236-82-3 C5H3 1,3PENTADIYNE-5-YL RAD SIGMA=2 STATWT=2 IA=.2813 IB=39.0398 IC=39.3211 NU=3012,3102,1410,1090,935,3005,615,629,870,1950,2100,1200,480,220,530,350,200, 300 REF=DUFF & BAUER MAX LST SQ ERROR CP @ 1300 K 0.47 %. HF298=602.58 KJ ESTIMATED BY USING BOZZELLI & RITTER'S PROGRAM FROM 1,3 PENTADIYINE C5H3 T 2/92C 5H 3 0 0G 200.000 6000.000 C 63.07882 1 0.10296658E+02 0.10470124E-01-0.37746103E-05 0.61077326E-09-0.36621089E-13 2 0.68439389E+05-0.27338507E+02 0.15946538E+01 0.43378369E-01-0.56253789E-04 3 0.41304029E-07-0.12456939E-10 0.70491079E+05 0.15644812E+02 0.72473303E+05 4 78596-35-7 C5H3 1,4-PENTADIYNE-3-YL RADICAL (HCCCH*CCH) SIGMA=2 STATWT=2 IA=2.8885 IB=30.7707 IC=33.659 NU=138,330(2),347,483,484,560,612,644,645,886,1058,1324, 1718,1817,2993,3242,3245 REF=Sandia BAC/MP4 Database by C. Melius, Private Commu HF298=134.945+/-10.3 KCAL Max Lst Sq Error Cp @ 1300 K 0.39% C5H3 1,4DIYNE3YL T 3/94C 5H 3 0 0G 200.000 6000.000 B 63.07882 1 0.11453917E+02 0.92730586E-02-0.33071124E-05 0.53138989E-09-0.31710350E-13 2 0.63604544E+05-0.32238569E+02-0.32458342E-01 0.59449660E-01-0.93606717E-04 3 0.76931684E-07-0.24822627E-10 0.65960596E+05 0.22810663E+02 0.67906573E+05 4 474977-33-8 C5H3 CYCLOPENTATRIENE-YL (RADICAL OF 1,2,4-CYCLOPENTATRIENE NONSYM) STATWT=2 SIGMA=1 IA=5.9923 IB=10.94909 IC=16.9413 NU=305,380,533,595,669,766,833.4(2), 1041,1057,1150,1180,1319,1567,1614,3236,3260,3312 HF298=171.806+/-2 REF=Burcat G3B3 {HF298=166.771+/-17.8 kcal REF=Sandia BAC/MP4 Database C. Melius Private Communication; Allendorf's Database HF298=166.8+/-7.9 kcal} Max Lst Sq Error Cp @ 200 K 0.50% C5H3 CycloPentat T 9/10C 5.H 3. 0. 0.G 200.000 6000.000 B 63.07732 1 9.96855619E+00 1.06986351E-02-3.84712340E-06 6.21851452E-10-3.72710572E-14 2 8.22103989E+04-2.73350070E+01 8.34767122E-01 2.87964224E-02-2.96406087E-07 3 -2.65865472E-08 1.46564120E-11 8.49750849E+04 2.12818722E+01 8.64556425E+04 4 N/A C5H3+ 1,2,4-CYCLOPENTATRIENE NONSYM Cation SIGMA=1 STATWT=1 IA=4.7745 IB=12.4747 IC=17.2492 Nu=3290,3276,3261,1768,1630,1258,1220,1139,1039.5,994, 936,839,830,729,620,460,407,339 HF298=1523.7+/-8. kJ REF=Burcat G3B3 thermal electron convention Max Lst Sq Error Cp @ 1300 K 0.50% C5H3+ CycloPent T 1/12C 5.H 3.E -1. 0.G 298.150 6000.000 B 63.07677 1 9.64328461E+00 1.09961819E-02-3.95574785E-06 6.39565175E-10-3.83384064E-14 2 1.79119899E+05-2.63993609E+01-1.36301656E+00 4.41938035E-02-4.08975505E-05 3 1.79205936E-08-2.56888465E-12 1.82027176E+05 2.97750476E+01 1.83257943E+05 4 57659-99-1 C5H3Cl3 Cyclo-1,2,4-trichloro-2,4-pentadiene SIGMA=1 STATWT=1 IA=46.3023 IB=114.0015 IC=154.6088 Nu=3282,3271,3101,1668,1604,1332,1265,1241,1220,1130, 1055,1015,892,873,860,806,733,591,558,480,415,375,317,205,168,140,95.7 HF298=14.702 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.43%. C5H3CL3 CY-1,2,4ClT 6/07C 5.H 3.CL 3. 0.G 200.000 6000.000 B 169.43542 1 1.65989303E+01 1.31576429E-02-4.81535638E-06 7.87559686E-10-4.75896852E-14 2 6.94198730E+02-5.63156293E+01 2.54323269E+00 4.54553226E-02-1.59327615E-05 3 -2.04616589E-08 1.40770520E-11 4.79423450E+03 1.75906251E+01 7.39829142E+03 4 591755-74-7 C5H3Cl3O 1-hydroxy-1,3,4-trichloro-cyclopentadiene SIGMA=1 IA=56.3622 IB=129.8008 IC=158.7470 Ir=0.1424 V(3)=1116.8 cm-1 ROSYM=1 NU=3702,3281, 3280,1666,1633,1322,1300,1210,1204,1164,1066,939,899,865,803,789,639,625,521, 501,435,430,351,332,295,245,171,136,91 HF298=-104.72 kJ HF0=-93.65 kJ REF=Janoschek Fabian J Mol Struct 661/2 (2003),635 Max Lst Sq Error Cp @ 1300 K 0.36% C5H3Cl3O 1-hydroxyT06/03C 5.H 3.O 1.CL 3.G 200.000 6000.000 B 185.43482 1 1.97505887E+01 1.23107559E-02-4.45238080E-06 7.22906086E-10-4.34762350E-14 2 -2.01911038E+04-7.16503477E+01 4.45787154E-01 7.64329241E-02-8.51510547E-05 3 4.54054089E-08-8.84467176E-12-1.54582149E+04 2.52357971E+01-1.25948492E+04 4 13086-68-5 C5H3N CYANO VINYL ACETYLENE HCC-CH=CH-CN SIGMA=1 STATWT=1 IA=1.7817 IB=57.4233 IC=59.2050 No Internal Rotation Nu=3492,3209,3181,2341,2222,1669, 1335,1304,1052,1034,981,860,641,623,558,543,521,384,256,134,126 HF298=422.6 kJ HF0=426.538 kJ REF=Burcat G3B3 calc {HF298=416.3 kJ REF=MACKIE & COLKET 22 COMB. SYMP. 1990} Max Lst Sq Error Cp @ 6000 0.44% C5H3N CyanoVinyl A01/05C 5.H 3.N 1. 0.G 200.000 6000.000 B 77.08406 1 1.12214716E+01 1.21359183E-02-4.33358316E-06 6.96955569E-10-4.16178238E-14 2 4.63247595E+04-3.05570137E+01 1.68494050E+00 4.34233565E-02-4.45293097E-05 3 2.43654701E-08-5.26531282E-12 4.87437574E+04 1.75458535E+01 5.08284058E+04 4 4729-01-5 C5H4 1,3 PENTADIYNE HCC-CC-CH3 SIGMA=3 STATWT=1 IA=0.5256 IB=IC=41.3285 No Internal Rotor NU=3497,3102(2),3038,2363,2183,1501(2),1440,1192,1063(2), 690(2),686,575(2),346(2),158(2) HF298=411.835 kJ HF0=416.82 kJ REF=Burcat G3B3 calc {HF298=95.5 kcal REF=NIST 91} Max Lst Sq Error Cp @ 6000 K 0.48% C5H4 1,3 DiYne A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1 9.31656215E+00 1.37165199E-02-4.87209640E-06 7.80513961E-10-4.64725769E-14 2 4.56259628E+04-2.31942358E+01 2.12483066E+00 3.62486885E-02-3.30843646E-05 3 1.74658596E-08-3.85998715E-12 4.75470659E+04 1.34500476E+01 4.95321196E+04 4 24442-69-1 C5H4 1,4 PENTADIYNE HCC-CH2-CCH SIGMA=2 IA=4.3656 IB=29.7157 IC= 33.5673 NU=138,313,330,341,558,605,606,629,632,908,953,1004,1254,1359,1486,2248,2256, 3020,3046,3495(2) HF298=108.022 kcal HF0=109.22 kcal REF=Burcat G3B3 calc. {HF298=111.083+/-4.34 kcal. REF=Sandia BAC/MP4 Database of. Melius, Private Communication.} Max Lst Sq Error Cp @ 6000 K 0.43% C5H4 1,4 DIYNE A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1 1.01601157E+01 1.27915774E-02-4.50070751E-06 7.16461181E-10-4.24716335E-14 2 5.02537981E+04-2.60574377E+01 5.79688527E-01 4.87731655E-02-5.94800335E-05 3 4.04270841E-08-1.11749295E-11 5.24687091E+04 2.11761240E+01 5.43584707E+04 4 21986-03-8 C5H4 PENTATETRAENE CH2=C=C=C=CH2 SIGMA=4 STATWT=1 IA=0.5758 IB=40.3081 IC=40.3088 Nu=3213(2),3142(2),2245,1970,1538,1463,1344,1025(2),850(2),761,699, 601(2),360(2),162(2) HF298=444.466 kJ HF0=449.702 kJ REF=Burcat G3B3 calc {HF298=115.1 kcal REF=NIST 91} Max Lst Sq Error Cp @ 6000 K 0.48% C5H4 TETRAENE A 1/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1 9.72209830E+00 1.34135944E-02-4.77702792E-06 7.66673595E-10-4.57075766E-14 2 4.93744234E+04-2.60458810E+01 1.80277794E+00 3.60967201E-02-2.72177915E-05 3 7.91927363E-09 4.78650599E-13 5.15394138E+04 1.46808125E+01 5.34567064E+04 4 33555-85-0 C5H4 1,2-PENTADIENE-4-YNE CH2=C=CHCCH SIGMA=1 STATWT=1 IA=3.1964 IB=32.3450 IC=34.9654 NU=140,305,355,360,587,628,690,727,877,905,910,995,1097, 1320,1440,1978,2154,2971,2991,3042,3273 REF= BAC/MP4 Database By C. Melius Private Communication. HF298=103.574 kcal REF=Burcat G3B3 calc {HF298=106.107 +/-5.88 kcal REF=C. Melius database} Max Lst Sq Error Cp @ 6000 K .48%. C5H4 1,2diene-4yneA 2/05C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1 1.02698973E+01 1.30734761E-02-4.68904953E-06 7.56153447E-10-4.52307822E-14 2 4.78277442E+04-2.75295590E+01 8.65430272E-01 4.15170326E-02-3.54484283E-05 3 1.30559494E-08-6.24737386E-13 5.03045116E+04 2.04152757E+01 5.21201629E+04 4 98206-69-0 C5H4 1,2,4-CYCLOPENTATRIENE NOSYM SIGMA=1 IA=7.4519 IB=10.3768 IC=17.4193 NU=285,523,604,611,742,791,854,897,972,1048,1101,1181,1239,1282,1370,1421,1527, 3175,3219,3277,3287 HF298=131.129+/-2 kcal Burcat G3B3 calc 2005 {HF298=131.808 +/-5.6 kcal REF=Sandia BAC/MP4 Database of C. Melius, Private Commun.} Max Lst Sq Error Cp @ 200 K 0.87% C5H4 1,2,4-cycl T09/10C 5.H 4. 0. 0.G 200.000 6000.000 B 64.08526 1 9.85547525E+00 1.34206255E-02-4.81414746E-06 7.76811325E-10-4.65000388E-14 2 6.14793869E+04-2.87183468E+01 1.15995939E+00 1.95527137E-02 3.69397840E-05 3 -7.00135769E-08 3.15533844E-11 6.45685016E+04 2.00359198E+01 6.59862982E+04 4 189230-13-5 C5H4N 1,3-Butadiene-4-cyano-1-yl RADICAL *CH=CH-CH=CH-CN SIGMA=1 STATWT=2 IA=3.0692 IB=56.2707 IC=59.3398 Ir(*CH=CH-)=2.4298 ROSYM=1 [V(3)=1049. cm-1 REF=Langowski et al THEOCHEM 258,(1992),341] Nu=3263,3198,3186,3126,2337,1671, 1636,1338,1328,1254,1144,1035,1005,919,864,843,683,567,505,437,315,201,146 HF298=120.106 kcal REF=Burcat G3B3 calc QCISD/SCF=QC {HF298=114+/-3 KCAL REF=Mackie & Colket, 22 COMB. Symp 1990}. Max Lst Sq Error Cp @ 6000 K 0.45%. C5H4N linear A 4/05C 5.H 4.N 1. 0.G 200.000 6000.000 B 78.09200 1 1.17573715E+01 1.38995464E-02-4.96374665E-06 7.95190495E-10-4.73266222E-14 2 5.56216989E+04-3.16348822E+01 2.68686526E+00 3.53836353E-02-1.44995476E-05 3 -1.03289761E-08 8.19905828E-12 5.82605257E+04 1.59522259E+01 6.04896625E+04 4 29761-81-7 C5H4N META PYRIDYL RADICAL SIGMA=1 STATWT=2 IA=12.7172 IB=14.5379 IC=27.2550 Nu=3206,3198,3190,3175,1629,1560,1484,1453,1343,1286,1213,1119,1074,1050,988, 983,945,921,785,688,662,578,424,391 HF298=96.855 kcal HF0=99.94 kcal REF=Burcat G3B3 calc QCISD/SCF=QC {HF298=91.6 KCAL (FOR ORTHO AND PARA RAD. ADD -1.5 KCAL) Mackie & Colket, 22 COMB. SYMP 1990; HF298=93.4 kcal (m,p) REF=Kiefer Zhang et al JPC A 101,(1997),7061; HF298=93 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.94%. C5H4N m-Pyridyl A 2/05C 5.H 4.N 1. 0.G 200.000 6000.000 B 78.09200 1 1.03712938E+01 1.59574619E-02-5.80322295E-06 9.44993706E-10-5.69257795E-14 2 4.37175356E+04-3.13526019E+01 1.38066475E+00 1.47207328E-02 6.04123921E-05 3 -9.62107504E-08 4.11105614E-11 4.73100961E+04 2.09747610E+01 4.87390502E+04 4 65-86-1 C5H4N2O4 Orotic acid 1,2,3,6-Tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid SIGMA=1 STATWT=1 IA=48.5538 IB=94.8494 IC=143.4022 Ir(COOH)=4.4406 ROSYM=1 V(3)=280. cm-1 Nu=3710,3700,3685,3278,1854,1661,1644,1539,1484,1463.5,1373, 1366,1270,1224,1189,1163,1071,1006,952,872,802,789,717,683,650,627,589,586,573, 568,505.5,418.5,394,330,228,203,179,139.5 REF=Burcat B3LYP/6-31G(d) HF298=-128.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 1300 K 0.47%. C4H3N2O2-COOH O T 5/13C 5.H 4.N 2.O 4.G 200.000 6000.000 B 156.09634 1 2.05274049E+01 1.97861355E-02-7.22573203E-06 1.17744503E-09-7.09124849E-14 2 -7.35027586E+04-7.80704178E+01 8.79244592E-01 6.42948093E-02-2.29280986E-05 3 -2.59098901E-08 1.78582757E-11-6.76888168E+04 2.55435892E+01-6.48143066E+04 4 120-73-0 C5H4N4 9H-Purine SIGMA=1 STATWT=1 IA=20.3409 IB=47.9571 IC=68.2988 Nu=3648,3264,3203,3189,1662,1624,1536,1495,1438,1427,1374,1326,1304,1287,1210.5, 1138,1088,991,945,939,912,874,809.5(2),666,659.5,623,570,522,445,420,248,232 HF298=272.27+/-8. kJ REF=Burcat G3B3 HF298(s)=169.4+/-2.7 kJ REF=Kirklin & Domalski JCT 16,(1984),633 Max Lst Sq Error Cp @ 200 K 0.69%. C5H4N4 Purine T 7/14C 5.H 4.N 4. 0.G 200.000 6000.000 B 120.11222 1 1.52746285E+01 1.98667684E-02-7.27719295E-06 1.19107143E-09-7.20141787E-14 2 2.55781529E+04-5.79138382E+01 4.43882055E-01 3.29408292E-02 4.91691047E-05 3 -9.66438641E-08 4.30733093E-11 3.08861055E+04 2.50614332E+01 3.27463213E+04 4 3177-38-3 C5H4O CYCLOPENTADIENE-1-ONE SIGMA=2 A=0.273 B=0.131 C=0.088 NU=209,448, (458),640,(632),714,729,(822),839,943,945,949,(1068,1136,1332,1678,1724,1727, 1789,1870),3161,3171,3204,3206 HF298=13.2 kcal REF=(in parenthesis EXPERIM. M. JACOX JPCRD 19,(1990),1532) + Wang & Brezinsky JPC-A 102,(1998),1530. Max Lst Sq Error Cp @ 1300 K 0.56% C5H4O Cy CPD-ONE T 3/10C 5.H 4.O 1. 0.G 200.000 6000.000 B 80.08466 1 1.00806850E+01 1.61143434E-02-5.83314395E-06 9.46759172E-10-5.68972158E-14 2 1.94364640E+03-2.94552495E+01 2.64575563E-01 3.34873926E-02 1.67735280E-06 3 -2.96207072E-08 1.54431326E-11 5.11159292E+03 2.35378826E+01 6.64245999E+03 4 39763-18-3 C5H4O2 ketene 2 propylene 4-aldehyde O=CHCH=CHCH=C=O SIGMA=1 STATWT=1 Ia=3.5671 Ib=97.1357 Ic=100.7247 Ir=2.6874 ROSYM=1 V(3)=0. Nu=3202,3196, 3160,2881,2225,1785,1680,1460,1408,1341,1257,1183,1159,1090,1034,993,853,678, 656,535,516,408,313,249,191,104 HF298=-25.295 kcal REF=Burcat G3B3 calc. {HF298=-31.02 kcal. REF=Zhong & Bozzelli JPC-A 102 (1998), 3537}. Max Lst Sq Error Cp @ 1300 K 0.54%. C5H4O2 Ketene A 4/05C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1 1.23494140E+01 1.64232866E-02-5.96752256E-06 9.70925018E-10-5.84449615E-14 2 -1.81142267E+04-3.38091251E+01 3.71974617E+00 2.85214829E-02 8.94530795E-06 3 -3.30625737E-08 1.55936947E-11-1.51266538E+04 1.36793612E+01-1.27288656E+04 4 98-01-1 C5H4O2 Furfural Furan 2-aldehyde Cy-C4H3O-2-CH=O SIGMA=1 STATWT=1 IA=10.2523 IB=41.1411 IC=51.3935 Ir(-CH=O)=2.24915 ROSYM=1 V(3)=1400. cm-1 Nu=3301,3289,3272,2946,1785,1626,1510,1460,1415,1279,1240,1192,1124,1045,1017.5, 967,901,900,843,775,758,643.5,609.5,497,254,204.5,[160 int rot] HF298=-38.013 +/-2. kcal REF=Burcat G3B3 {HF298=-151.04 kJ REF=Kudchadker & Kudchadker Ber. Bunsenges Phys Chem 12,(1975),432; HF298=-149.6 kJ REF=Avramescu & Isagescu Rev. Roum. Chim 23,(1978),655} Max Lst Sq Error Cp @ 200 K 0.77%. C5H4O2 Furfural T 8/15C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1 1.31133737E+01 1.57248586E-02-5.70919767E-06 9.26169147E-10-5.56414626E-14 2 -2.50165275E+04-4.26530545E+01 2.43957232E+00 2.09278841E-02 5.18001252E-05 3 -9.15579723E-08 4.03899529E-11-2.10820967E+04 1.78379147E+01-1.91287751E+04 4 504-31-4 C5H4O2 Pyran-2-one SIGMA=1 STATWT=1 IA=14.7415 IB=29.3618 IC=44.1034 Nu=3244,3235,3218,3193,1855,1690,1596,1474,1408,1292,1197,1129,1105,1012,1001, 952,944,854,785,762,730,613.5,546,501,457.5,365,172 HF298=-49.137+/-2. kcal REF=Burcat G3B3 {HF298=-36.58 kcal REF=RMG Greene 2013} Max Lst Sq Error Cp @ 200 K 0.64% C5H4O2 Pyran-2- T 3/16C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1 1.25091456E+01 1.67344404E-02-6.08534433E-06 9.90917900E-10-5.96925237E-14 2 -3.04633940E+04-4.18577013E+01 4.19094925E-01 3.31883382E-02 2.17410488E-05 3 -5.94732676E-08 2.82142528E-11-2.64144993E+04 2.43765579E+01-2.47265573E+04 4 108-97-4 C5H4O2 Pyran-4-one SIGMA=2 STATWT=1 IA=14.3408 IB=31.0481 IC=45.389 Nu=3244,3241,3223.5(2),1766,1691.5,1627,1430.6(2),1346,1232,1221,1043,1023, 968(2),938,864,503,455,442,401,162 HF298=-40.09+/-2. kcal REF=Burcat G3B3 {HF298=-40.12 kcal REF=RMG Greene 2013} Max Lst Sq Error Cp @ 200 K 0.63%. C5H4O2 Pyran-4-oneT 3/16C 5.H 4.O 2. 0.G 200.000 6000.000 B 96.08406 1 1.24127867E+01 1.68209799E-02-6.11691185E-06 9.96088054E-10-6.00057925E-14 2 -2.58920437E+04-4.19590440E+01 7.90283140E-01 3.03868997E-02 2.78208077E-05 3 -6.49448932E-08 2.99998397E-11-2.18917970E+04 2.22569525E+01-2.01739561E+04 4 336800-69-2 C5H5 1-PENTYNE-3-ENE-5-YL RADICAL HCC-CH=CH-CH2* SIGMA=1 STATWT=2 IA=2.0303 IB=35.1257 IC=37.1560 Ir(CH2*)=0.2863 ROSYM=2 V3=1049. cm-1 estim Nu=3490,3261,3176,3170,3160,2106,1563,1484,1348,1301,1214,1109,1011,933,847,772, 615,587,555,470,443,398,173 HF298=384.93 kJ HF0=393.17 kJ REF=Burcat G3B3 calc. {HF298=97.1+/-2.0 kcal REF=NIST-94} Max Lst Sq Error Cp @ 6000 K 0.44% C5H5 1Yne3Ene5Yl A 1/05C 5.H 5. 0. 0.G 200.000 6000.000 B 65.09320 1 1.08989728E+01 1.42904648E-02-5.02395287E-06 7.99341505E-10-4.73687380E-14 2 4.17506605E+04-3.03965620E+01 9.57517375E-02 4.93848014E-02-4.74598143E-05 3 2.22750663E-08-3.37834761E-12 4.44492650E+04 2.40272094E+01 4.62959333E+04 4 N/A C5H5+ 1-Pentyne-3-ENE-5-yl trans cation HCC-CH=CH-CH2*+ SIGMA=1 STATWT=1 IA=2.0130 IB=34.5697 IC=36.5827 Nu=3437,3280,3228.5,3181,3167,2185,1636, 1528.5,1371,1327,1284,1137,1100,1027,954.2(2),816,655,589,553,400,365,174,138 HF298=1149.+/-8. kJ REF=Burcat G3B3 thermal electron convent {HF298=~1159. kJ REF=Anicich et al JPC 88,(1984),4608 probably stationary Electron convention} Max Lst Sq Error Cp @ 1300 K 0.50%. C5H5+ 1-pentayn T01/12C 5.H 5.E -1. 0.G 298.150 6000.000 B 65.09265 1 9.82936335E+00 1.58016571E-02-5.59406089E-06 8.94349234E-10-5.31806864E-14 2 1.33825638E+05-2.57407123E+01 6.78205239E-01 4.03816090E-02-2.76589021E-05 3 6.66726739E-09 8.09948655E-13 1.36425912E+05 2.17856288E+01 1.38192148E+05 4 2143-53-5 C5H5 CYCLOPENTADIENYL RADICAL SIGMA=2 STATWT=2 IA=9.0493 IB=9.8856 IC=18.935 NU=3263,3256,3240,3228,3223,1558,1511,1409,1311,1229,1153,1086,1069, 955,936,895,887,844,818,719,689,517,504,28.21 HF298=263.969+/-8 kJ REF=Burcat G3B3 {HF298=266.1 KJ REF=Ab-Initio Calc Karni,Oref & Burcat JPCRD 20 (1991), 665; HF298=272.0 kJ REF=Lo & Lau JPC A 118(13),(2014),2498 CCSDT/CBS} Max Lst Sq Error Cp @ 200 K *** 1.04%*** C5H5 cyPentadiene T05/10C 5.H 5. 0. 0.G 200.000 6000.000 B 65.09320 1 1.02615305E+01 1.55578917E-02-5.54166182E-06 8.89865066E-10-5.30836089E-14 2 2.69644257E+04-2.92211926E+01 1.63934946E+00 1.69922044E-02 5.28961483E-05 3 -9.02286424E-08 3.98154820E-11 3.01960941E+04 2.00912008E+01 3.17479394E+04 4 51316-91-7 C5H5+ 2,4-Cyclopentadiene cation SIGMA=2 STATWT=1 IA=8.8070 IB=10.5202 IC=19.3272 Nu=3293,3290,3264.5,3260,3223,1621.5,1596,1361.5,1310,1295,1155, 1120,1066,1052.5,990.5,986,955.5,856,811,797,696.5,491,341,269 HF298=1110.8+/-8 kJ REF=Burcat G3B3 thermal electron convent {HF298=~1004. kJ REF=Anicich et al JPC 88,(1984),4608 probably stationary Electron convention; HF298=1093.1 kJ REF=Lo & Lau JPC A 118(13),(2014),2498 CCSDT/CBS therm. electr.conv} Max Lst Sq Error Cp @ 1300 K 0.55% cy-C5H5+ cycationT01/12C 5.H 5.E -1. 0.G 298.150 6000.000 B 65.09265 1 9.70782408E+00 1.60515860E-02-5.71963949E-06 9.18702113E-10-5.48151118E-14 2 1.29002804E+05-2.87684229E+01-2.20354556E+00 4.53564461E-02-2.43185142E-05 3 -3.84473773E-09 5.91400891E-12 1.32458464E+05 3.36025881E+01 1.33597771E+05 4 20171-65-7 C5H5- 2,4-Cyclopentadiene anion SIGMA=2 STATWT=1 IA=9.4108 IB=9.4113 IC=18.8221 Nu=3165,3138.2(2),3112(2),1502(2),1414(2),1294,1157,1078(2),1033(2), 847(2),764(2),684,617(2),590(2) HF298=82.279+/-8. kJ REF=Burcat thermal electr on convention {HF298=93.8 kJ REF=Lo & Lau JPC A 118(13),(2014),2498 CCSDT/CBS ter. electr. conv} Max Lst Sq Error Cp @ 1300 K 0.59%. C5H5- Cy T 4/14C 5.H 5.E 1. 0.G 298.150 6000.000 B 65.09375 1 9.81663122E+00 1.62149500E-02-5.83761178E-06 9.44041498E-10-5.65907079E-14 2 5.19066515E+03-3.04772004E+01-4.59671955E+00 5.79881034E-02-4.89009937E-05 3 1.78412265E-08-1.25019642E-12 9.08632475E+03 4.35112435E+01 9.89583271E+03 4 2180-69-0 C5H5N 1-Cyano-1,3-Butadiene CN-CH=CH-CH=CH2 SIGMA=1 STATWT=1 IA=3.1563 IB=58.5404 IC=61.6968 Ir(CH2=CH-)=2.54839 ROSYM=1 [V(3)=1049. cm-1 (3 kcal) REF=Langowski et al THEOCHEM 258,(1992),341.] Nu=[3150,3097,3075,3012,2921, 2223,1627,1568,1430,1366,1302,1238,1143,1063,1009,993,940,887,780,674,]573,496, 460,318,208,144 HF298=238.944 kJ HF0=250.607 kJ REF=[Webbook IR]+ Burcat G3B3 calc {HF298=239.3 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.51%. C5H5N 1-Cyano A 2/05C 5.H 5.N 1. 0.G 200.000 6000.000 B 79.09994 1 1.18240384E+01 1.67108077E-02-6.02084839E-06 9.70590626E-10-5.80113765E-14 2 2.35732846E+04-3.37413725E+01 2.78936308E+00 3.21194174E-02 3.46293916E-06 3 -3.07848335E-08 1.58396908E-11 2.65017082E+04 1.51281661E+01 2.87382006E+04 4 110-86-1 C5H5N PYRIDINE (AZINE) SIGMA=2 STATWT=1 IA=13.9036 IB=14.4578 IV=28.3613 NU=3094.2,3086.9,3072.8,3042.4,3030.1,1583.9,1580.5,1483.4,1441.9,1362.3,1227, 1218,1143.3,1079,1071.9,1031.7,1007,991.4,980,936.6,880,744,700.3,652,601.4, 403.3,373 REF=Das et al (1993) HF298=140.080+/-8. kcal REF=Burcat G3B3 {HF298=140.37+/-0.54 kJ REF=Das et al. JPCRD 22,(1993),659} Max Lst Sq Error Cp @ 200 K **1.12%** C5H5N Cyclo Pyri T 5/10C 5.H 5.N 1. 0.G 200.000 6000.000 B 79.09994 1 1.07373504E+01 1.84112652E-02-6.70893968E-06 1.09369677E-09-6.59272171E-14 2 1.14771096E+04-3.55804994E+01 1.23341396E+00 1.40842881E-02 7.37761294E-05 3 -1.14059688E-07 4.84333025E-11 1.54046786E+04 2.04144649E+01 1.68476940E+04 4 58683-60-6 C5H5NO2 1-NitroCyclo-2,4-Pentadiene SIGMA=2 STATWT=1 IA=18.2725 IB=48.4822 IC=61.5868 Ir(NO2)=5.96 ROSYM=2 V(3)=140. cm-1 Nu=3278,3275,3239,3227,3060, 1676,1664.5,1597,1428,1398.5,1324.5,1280,1251,1141,1121,1057,1020,965,961.5,959, 911,854.5,810,794.5,725,701,623,540.5,462,404.5,221.5,144 HF298=30.281+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.84% C5H5NO2 1-nitro T 4/13C 5.H 5.N 1.O 2.G 200.000 6000.000 B 111.09874 1 1.45942693E+01 1.98283239E-02-7.28348428E-06 1.19191700E-09-7.19947432E-14 2 8.46236454E+03-5.08444213E+01 1.87277112E+00 2.60566507E-02 6.03726168E-05 3 -1.07359774E-07 4.73167664E-11 1.31778361E+04 2.13129040E+01 1.52379039E+04 4 930-88-1 C5H5NO2 N-MethylMaleimide (1-H-Pyrrole-2,5-dione-1-methyl) Cy C4H2O2N-CH3 SIGMA=2 STATWT=1 IA=25.2713 IB=36.1402 IC=60.8821 Ir(CH3)=51657 ROSYM=3 V(3)=411. cm-1 Nu=3276,3256,3177,3137,3073,1859,1805.5,1659,1539,1518,1483, 1430,1337,1290,1167,1150,1116,1058,966,960,836,767,738.5,706.5,627.5,610,570, 379,299,264,172,147 REF=Burcat G3B3 HF298=-256.0+/-1.5 kJ REF=Roux et al JOC 62,(1997),2732 {HF298=-256.956+/-8. kJ REF= Burcat G3B3} HF298(solid)=-329.3+/-1.4 kJ REF=Roux et al ibid Max Lst Sq Error Cp @ 1300 K 0.55% C4H2O2N-CH3 T 5/13C 5.H 5.N 1.O 2.G 200.000 6000.000 B 111.09874 1 1.39090622E+01 2.03939763E-02-7.40160016E-06 1.20348788E-09-7.24179007E-14 2 -3.71312298E+04-4.69215389E+01 3.98234041E+00 2.60515445E-02 3.77394126E-05 3 -7.00325870E-08 3.02917977E-11-3.33441208E+04 9.57605537E+00-3.07895474E+04 4 634-97-9 C5H5NO2 Pyrrole-2-carboxylic acid cy C4H4N-COOH SIGMA=1 STATWT=1 IA=16.3087 IB=52.3958 IC=68.7045 Ir(COOH)=4.4406 ROSYM=1 V(3)=1200. cm-1 Nu=3702,3650, 3286,3280,3261,1799,1610.5,1499,1480.5,1471,1406,1294,1271,1173,1135,1107,1067, 969,898,892,831,763,746,696,658,639,569,554,519,417,186,177.4 HF298=-68.859+/-2 kcal REF=Burcat G3B3 max Lst Sq Error Cp @ 200 K 0.62%. C4H4N-COOH Pyrr T 5/13C 5.H 5.N 1.O 2.G 200.000 6000.000 B 111.09874 1 1.55397227E+01 1.85177328E-02-6.67722223E-06 1.07831652E-09-6.45208116E-14 2 -4.14999393E+04-5.49260234E+01 5.03823579E-01 4.40356314E-02 1.38029757E-05 3 -6.05638459E-08 3.06154442E-11-3.67751746E+04 2.60576867E+01-3.46509964E+04 4 73-24-5 C5H5N5 Adenine (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=35.2702 IB=53.4037 IC=88.6556 Nu=3686,3611,3556,3200,3110,1636,1615,1585,1501,1488,1415,1396,1349, 1342,1315,1253,1229,1128,1069,1003,969,930,886,849,823,716,692,665,609,577,528, 523,516,503,279,266,216,165 HF298=225.7+/-3.5 kJ REF=Dorofeeva & Vogt JCED 54, (2009),1348 HF298(cr)=96.9+/-1.3 kJ REF=Kirklin & Domalski JCT 15,(1983),941 Max Lst Sq Error Cp @ 1300 K 0.61%. C5H5N5 Adenine T07/12C 5.H 5.N 5. 0.G 200.000 6000.000 C 135.12690 1 1.84827092E+01 2.19766638E-02-7.95197480E-06 1.29133894E-09-7.76655740E-14 2 1.88557186E+04-7.34901519E+01 5.31528449E-03 5.39290139E-02 1.03827099E-05 3 -6.18113366E-08 3.12153690E-11 2.47624378E+04 2.62384373E+01 2.71453158E+04 4 73-40-5 C5H5N5O Guanine (DNA/RNA Nucleobase) SIGMA=1 STATWT=1 IA=43.7727 IB=74.8126 IC=118.4922 Nu=3618,3612,3550,3512,3202,1780,1644,1599,1550,1530,1465,1438, 1379,1357,1305,1267,1171,1138,1094,1072,1022,944,850,823,799,739,728,665,644, 625,604,594,530,496,481,375,334,330,297,196,159,146 HF298=16.0+/-5. kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 Results do not with original calc. below 1000 K. HF298(cr)=-183.8+/-0.9 kJ REF=Gurvich 89. Max Lst Sq Error Cp @ 1300 K 0.49%. C5H5N5O Guanine T07/12C 5.H 5.N 5.O 1.G 200.000 6000.000 C 151.12630 1 2.06521176E+01 2.26653790E-02-8.18941462E-06 1.32873255E-09-7.98694418E-14 2 -7.10250607E+03-8.38005846E+01-6.84226387E-01 6.98447861E-02-2.15640260E-05 3 -3.21122817E-08 2.08926931E-11-7.31920780E+02 2.89974209E+01 1.92434671E+03 4 1373170-61-6 2,4-C5H4OH 1-HYDROXY-2,4-CYCLOPENTADIENE-1-YL RADICAL Ab-Initio Calculations Karni Oref & Burcat JPCRD 20 (1991), 665. SIGMA=1 STATWT=2 IA=9.9974 IB=22.9967 IC=32.9941 Ir=0.1336 ROSYM=2 V3=1213. cm-1 NU=295.6,365.8, 510.4,593.4,615.4,680.6,717.3,724.5,831.7,884.8,897.6,905.5,939,1060.8,1087, 1208.5,1272.6,1284.8,1365,1503.8,1467,3028,3043.8,3054,3074.5,3482.6 HF298=16.022+/-2. kcal REF=Burcat. G3B3 {HF298=15.9 kcal REF=Wang&Brezinsky JPC,102,(1998),1530.} Max. List Sq Error Cp @ 200 K 0.73% C5H4OH Cyclo-2,4 T 5/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1 1.32735713E+01 1.53094185E-02-5.50115205E-06 8.88634759E-10-5.32324947E-14 2 2.27075873E+03-4.54766674E+01-1.74078500E+00 5.05423476E-02-1.59658908E-05 3 -2.73894335E-08 1.84710017E-11 6.52156699E+03 3.30332364E+01 8.06253742E+03 4 136936-20-4 1,3-C5H5O 1-OXYL-1,3-CYCLOPENTADIENE RADICAL SIGMA=1 STATWT=2 IA=10.4951 IB=22.7881 IC=32.7652 NU=182,386,456,547,641,651,780,789,831,941,969.5(2), 1074,1110.5,1143,1186,1280,1325,1425,1459,1490,1734,3050,3081,3215,3236,3254 HF298=9.247+/-2 kcal REF=Burcat G3B3 {HF298=59.8 kJ REF=Karni,Oref Burcat JPCRD 20 (1991) 665.} Max Lst Sq Error Cp @ 200 K 0.80%. C5H5O 1-oxy-1,3- T09/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1 1.14579913E+01 1.74857813E-02-6.31033387E-06 1.02222611E-09-6.13529798E-14 2 -7.47305910E+02-3.63570579E+01 1.02688782E+00 2.49799222E-02 4.13379251E-05 3 -7.92827590E-08 3.55323358E-11 3.01148270E+03 2.22500883E+01 4.65324451E+03 4 136936-21-5 1,4-C5H5O 1-OXYL-1,4-CYCLOPENTADIENE RADICAL SIGMA=1 STATWT=2 IA=10.4029 IB=23.2004 IC=33.089 NU=210,341,453,547,650,669,762,768,888,936,939,982,993, 1112,1140,1203,1303,1346,1375,1470,1646,1663,3014,3030,3217,3249.5(2) HF298=17.383+/-2. kcal REF=Burcat G3B3 {HF298=103.3 kJ REF=Karni,Oref Burcat JPCRD 20 (1991) 665.} Max Lst Sq Error Cp @ 200 K 0.77% C5H5O 1-oxy-1,4- T09/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1 1.14306204E+01 1.75353472E-02-6.33385273E-06 1.02662642E-09-6.16410846E-14 2 3.35973647E+03-3.62255087E+01 9.94952201E-01 2.57061151E-02 3.87827528E-05 3 -7.61408558E-08 3.42541359E-11 7.09986737E+03 2.22760126E+01 8.74741530E+03 4 136936-19-1 2,4-C5H5O 1-OXYL-2,4-CYCLOPENTADIENE RADICAL SIGMA=2 STATWT=2 IA=11.0005 IB=22.4228 IC=31.7434 Nu=197.7,292,531,569,683,715,775,801,860,944,952,968, 994,1025,1083,1123,1126,1220,1304,1397,1587,1674,2801,3215,3227,3255,3259 HF298=51.875+/-2. kcal REF=Burcat G3B3 calc {HF298=52.8 kcal {Ab-Initio Calculations Wang & Brezinsky JPC, 102,(1998),1530.} Max Lst Sq Error Cp @ 200 K ***1.01% *** C5H5O Cyclo-2,4- T 3/10C 5.H 5.O 1. 0.G 200.000 6000.000 B 81.09260 1 1.20244667E+01 1.69698914E-02-6.12274609E-06 9.91737990E-10-5.95206422E-14 2 2.05122293E+04-3.95370458E+01 7.74871946E-01 2.53185105E-02 4.65761215E-05 3 -8.92691495E-08 4.04034749E-11 2.44938481E+04 2.34455624E+01 2.61043645E+04 4 206255-24-5 C5H5O2 2-pentenedialdehyde-1-yl radical O=C*CH=CHCH2CHO SIGMA=1 STATWT=2 IA=9.2204 IB=81.5582 IC=85.0693 Ir(O=CH-CH2)=2.6874 ROSYM=1. V(3)=~200. cm-1 HF298=-7.420+/-2 kcal REF=Burcat G3B3 {HF298=-19.99 kcal REF=Zhong & Bozzelli JPC-A 102 (1998), 3537.} Max Lst Sq Error Cp @ 6000 K 0.53%. C5H5O2 2-Penten T09/10C 5.H 5.O 2. 0.G 200.000 6000.000 B 97.09200 1 1.26671305E+01 1.88091756E-02-6.82081212E-06 1.10463930E-09-6.62348457E-14 2 -9.40447910E+03-3.32486379E+01 6.32234324E+00 1.27947247E-02 5.30196028E-05 3 -7.86405394E-08 3.21977671E-11-6.51577708E+03 5.18956895E+00-3.73386766E+03 4 206255-23-4 C5H5O2 2-pentenedialdehyde-4-yl radical O=CHCH=CHCH*CHO SIGMA=1 STATWT=2 IA=6.3915 IB=87.0566 IC=93.4071 Ir=2.6874 ROSYM=1 V(3)=~100. cm-1 HF298=-20.111+/-2 kcal REF=Burcat G3B3 {HF298=-17.89 kcal. REF=Zhong & Bozzelli JPC-A 102 (1998), 3537.} Max Lst Sq Error Cp @ 6000. K 0.53%. C5H5O2 2-Penten T10/10C 5.H 5.O 2. 0.G 200.000 6000.000 B 97.09200 1 1.28850482E+01 1.86597173E-02-6.77872914E-06 1.09919741E-09-6.59684741E-14 2 -1.59430133E+04-3.66955142E+01 5.73324761E+00 1.25566122E-02 5.95885513E-05 3 -8.85665746E-08 3.64874288E-11-1.27563234E+04 6.37708034E+00-1.01201904E+04 4 10563-01-6 C5H6 1,2,4 Pentatriene CH2=CH-CH=C=CH2 Vinyl-Allenyl. STATWT=1 SIGMA=1 IA=2.45998 IB=36.2587 IC=38.1169 Ir=2.8948339 V(3)=699.5 cm-1 ROSYM=2 NU=3099,3060,3045,2999,2991,2982,1950,1624,1449,1428,1401,1320,1281,1173,1083, 993,902,870,851,704,658,547,492,395,327,162 REF=Klaboe et al, Spectrochimica Acta 30A (1974),1527 HF298=60.377+/-2 kcal REF=Burcat G3B3 {HF298=60.3 kcal REF=NIST-94 estimate.} Max Lst Sq Error Cp @ 6000 K 0.54 % C5H6 Vinyl-Allene T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1 1.02448229E+01 1.79711108E-02-6.43631713E-06 1.03529794E-09-6.18378561E-14 2 2.57202154E+04-2.72820831E+01 2.60873690E+00 3.04163390E-02 1.58178837E-06 3 -2.40520919E-08 1.21983043E-11 2.82808045E+04 1.43092772E+01 3.03827126E+04 4 646-05-9 C5H6 1-PENTEN-3-YNE SIGMA=1 STATWT=1 STATWT=1 IA=2.15023 IB=37.6108 IC=39.2427 Ir(CH3)=0.5167 ROSYM=3 V(3)=2868 cm-1 Nu=3496,3172,3148,3122, 3078,3032,2221,1715,1518,1506,1442,1344,1328,1140,1076,1057,995,921.5,817,630.5, 564,546,471,393.5,204,174 HF298=60.698+/-2. kcal REF=Burcat G3B3 {HF298=59.6 kcal REF=NIST 1991} Max Lst Sq Error Cp @ 1300 K 0.57%. C5H6 1-ene-3yne, T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1 1.04214255E+01 1.80199973E-02-6.50851672E-06 1.05436461E-09-6.32662886E-14 2 2.57508955E+04-2.98531409E+01 2.08152166E+00 3.25806374E-02-1.81840943E-06 3 -2.08318191E-08 1.09120738E-11 2.85235881E+04 1.54027394E+01 3.05402194E+04 4 2004-69-5 C5H6 1-PENTYNE-3-ENE SIGMA=1 STATWT=1 IA=6.9632 IB=25.4533 IC=31.8979 Ir(CH3)=0.5167 ROSYM=3 V(3)=2868 cm-1 Nu=3495,3178,3159,3140,3080,3035.5, 2218,1703,1512,1511,1453,1419,1278,1133,1074,988,982,910,761,666,632,570.5,512, 381,287,162 HF298=60.382+/-2 kcal {HF298=61.3 KCAL REF=NIST 1991} Max Lst Sq Error Cp @ 1300 K 0.57% C5H6 3-ene-1yne, T 9/10C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1 1.04173119E+01 1.80133458E-02-6.50394712E-06 1.05340953E-09-6.32006604E-14 2 2.55823122E+04-2.99116637E+01 1.45851210E+00 3.52707996E-02-6.11387161E-06 3 -1.78895629E-08 1.01910423E-11 2.84672544E+04 1.82718048E+01 3.03852287E+04 4 542-92-7 C5H6 CYCLOPENTADIENE STATWT=1 SIGMA=2 IAIBIC=1996*E-117 NU=3091,3075, 2886,1500,1378,1365,1106,994,915,802,1100,941,700,516,3105,3043,1580,1292,1239, 1190,959,805,2900,925,891,664,350 REF=Dorofeeva, Gurvich & Jorish JPCRD 15, (1986) 437. HF298=101.36+/-2.36 kJ REF=ATcT D 2014 {HF298=134.3 kJ REF=Pedley, Naylor and Kirby.} Max Lst Sq Error Cp @ 6000 K 0.58% ***Cp @ 200 K 1.31%***. C5H6 2,4-Cyclope T 1/14C 5.H 6. 0. 0.G 200.000 6000.000 B 66.10114 1 9.88465785E+00 1.89943852E-02-6.87485480E-06 1.11556894E-09-6.70255571E-14 2 7.14353103E+03-3.17238367E+01 9.77484017E-01 1.39109570E-02 7.36279225E-05 3 -1.14340239E-07 4.88766069E-11 1.08333853E+04 2.08861411E+01 1.21907364E+04 4 504-29-0 C5H6N2 2-AMINO-PYRIDINE SIGMA=2 STATWT=1 IA=14.5351 IB=30.8050 IC=45.2733 Ir(NH2)=0.2827 ROSYM=2 V(3)=1800. cm-1 est. NU=3674,3567,3220,3200,3184,3167, 1677,1653,1631,1534,1493,1365,1352,1334,1184,1156,1077,1070,1002,988,971,867, 860,785,754,641,600,562,509,419,407,369 HF298=28.223+/-2. kcal REF=Burcat G3B3 {HF298=28.35 KCAL REF=C.MELIUS DATABASE BACMP4 PF11; HF298=28.0+/-0.2 kcal REF=Binkerton,Pilcher,Al-Takhin J.Chem.Thermodyn 16 (1984) 373} Max Lst Sq Error Cp @ 200 K 0.65 % C5H6N2 Cyclo 2-A T 8/10C 5.H 6.N 2. 0.G 200.000 6000.000 B 94.11462 1 1.36880157E+01 2.00945061E-02-7.18467593E-06 1.15716316E-09-6.91900147E-14 2 7.77985493E+03-4.95980763E+01-7.17357762E-01 4.08494064E-02 2.30347206E-05 3 -6.82013464E-08 3.27203962E-11 1.25163562E+04 2.89682265E+01 1.42022840E+04 4 65-71-4 C5H6N2O2 Thymine (Nucleobase) Cy SIGMA=1 STATWT=1 IA=26.1540 IB=59.9266 IC=85.5662 Ir(CH3)=0.51657 ROSYM=3 V(3)=1200. cm-1 Nu=3602,3560,3152,3075, 3051,2995,1808,1759,1683,1476,1465,1440,1400,1399,1375,1353,1212,1181,1140,1056, 1007,949,904,792,778,755,724,681,597,557,537,451,397,383,297,272,154,139 HF298=-338.0+/-2.5 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 {HF298=-328.7 +/-4.3 kJ REF=Nabavian Sabbah et al J. Chim Phys 74,(1977),115} HF298(cr)=-462.8+/-1.1 kJ REF=Dorofeeva & Vogt JCED 54,(2009),1348 Max Lst Sq Error Cp @ 1300 K 0.51%. C5H6N2O2 Thymine T07/12C 5.H 6.O 2.N 2.G 200.000 6000.000 B 126.11342 1 1.73202625E+01 2.24968348E-02-8.11468568E-06 1.31437611E-09-7.88907889E-14 2 -4.83290734E+04-6.54147185E+01 8.28963073E-01 5.65799057E-02-1.14211883E-05 3 -3.19131182E-08 1.88633347E-11-4.32587133E+04 2.24135977E+01-4.06518243E+04 4 80156-16-7 C5H5OH 2,4-CYCLOPENTADIENE-1-OL SIGMA=1 STATWT=1 IA=11.3262 IB=23.2776 IC=32.19279 ROSYM=1 BROT=21.07 V1=30.4 V2=86.14 V3=401. NU=275,326,555,563, 694,720,795,844,892,955,960,998,1034,1087,1120,1165,1199,1301,1329,1397,1429, 1601,1676,2923,3209,3222,3236,3254,3740 HF298=-1.233+/-2. kcal REF=Burcat G3B3 {HF298=7.9 KJ. REF=Karni, Oref Burcat JPCRD 20,(1991) 665.} Max Lst Sq Error Cp @ 200 K 0.89%. C5H5OH Cyclo-2,4 T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1 1.16115218E+01 1.91901010E-02-6.83602335E-06 1.09795484E-09-6.55125692E-14 2 -5.69452475E+03-3.68452441E+01 2.28105979E+00 1.72605889E-02 6.60492754E-05 3 -1.06481809E-07 4.58889262E-11-1.99035320E+03 1.74654781E+01-1.48297975E+02 4 103905-53-9 C5H5OH 1,3-CYCLOPENTADIENE-1-OL SIGMA=1 STATWT=1 IA=10.1909 IB=24.5898 IC=34.26188 Ir=0.1336 ROSYM=1 V3=1213. NU=376,397,443,518,632,682,812,815, 908,927,952,966,1024,1129,1143,1177,1260,1300,1372,1451,1468,1607,1682,3044, 3074,3210,3223,3247,3738 HF298=-9.0465+/-2. kcal REF=Burcat G3B3 {HF298=-24.3 kJ REF=Karni, Oref Burcat JPCRD 20,(1991),665.} Max Lst Sq Error Cp @ 200 K 0.76% C5H5OH Cyclo-1,3 T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1 1.20653902E+01 1.87856222E-02-6.69025883E-06 1.07435931E-09-6.40970640E-14 2 -1.02087893E+04-3.99330360E+01-4.45002464E-01 3.67965171E-02 2.13479506E-05 3 -6.30989227E-08 3.05704733E-11-6.13350745E+03 2.81881469E+01-4.55234957E+03 4 103905-54-0 C5H5OH 1,4-CYCLOPENTADIENE-1-OL SIGMA=1 STATWT=1 IA=10.3345 IB=24.4955 IC=34.3132 Ir=0.1336 ROSYM=1 V3=1213. NU=374,402,417,619,636,664,765,809,930, 934,942,947,1008,1107,1134,1180,1262,1292,1344,1461,1480,1605,1699,3022,3043, 3225,3231,3248,3747 HF298=-9.8953+/-2 kcal REF=Burcat G3B3 {HF298=-27.2 kJ. Karni, Oref & Burcat JPCRD 20,(1991),665.} Max Lst Sq Error Cp @ 200 K 0.79% C5H5OH Cyclo-1,4 T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1 1.21107707E+01 1.87471485E-02-6.67696496E-06 1.07227634E-09-6.39751958E-14 2 -1.06517616E+04-4.02092317E+01-6.03126120E-01 3.76204145E-02 2.01258044E-05 3 -6.24427856E-08 3.04889481E-11-6.54057343E+03 2.88740619E+01-4.97947985E+03 4 289-65-6 C5H6O 4H-Pyran (Cyclo-1-oxo-2,5-hexadiene) SIGMA=2 STATWT=1 IA=14.7081 IB=16.3688 IC=30.5652 Nu=3241,3239,3199(2),2985,2981,1722,1715,1530,1455,1411, 1373,1299,1253,1227,1099,1035,1022,977,949,945,929,895,770,748,650.5,535,498, 413,138 HF298=-2.485+/-2. kcal REF=Burcat G3B3 {HF298=-10.89 kJ REF=Thergas; NO NIST 94} Max Lst Sq Error Cp @ 200 K 0.98%. C5H6O Pyran T 8/10C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1 1.06812328E+01 2.08556132E-02-7.52253253E-06 1.21803470E-09-7.30776458E-14 2 -6.66933848E+03-3.44346222E+01 1.78620707E+00 1.54660413E-02 7.14571858E-05 3 -1.09991445E-07 4.64412818E-11-2.90660146E+03 1.83509882E+01-1.25074502E+03 4 534-22-5 2-C5H6O 2-Methyl Furan SIGMA=1 STATWT=1 IA=9.5358 IB=23.7752 IC=32.7878 Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est. Nu=3302,3272,3260,3140,3094, 3044.5,1658,1562,1519,1503,1446,1429,1269,1253,1186,1124,1081.5,1046,1002,944, 902,859,806,731,659.5,639,614,335.6,242 HF298=-78.316+/-8.kJ REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 200 K 0.83% C5H6O 2-Me Furan T 3/12C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1 1.14238230E+01 1.95554019E-02-7.01016522E-06 1.13044777E-09-6.76322845E-14 2 -1.49209922E+04-3.70359684E+01 1.74116718E+00 2.11853541E-02 5.53311310E-05 3 -9.43548096E-08 4.11290324E-11-1.12017632E+04 1.85781008E+01-9.41920955E+03 4 930-27-8 3-C5H6O 3-Methyl Furan SIGMA=1 STATWT=1 IA=9.4236 IB=25.0055 IC=33.9077 Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est. Nu=3300,3290.5,3258,3121,3093, 3043,1659,1552,1528,1514,1449,1419,1292,1280,1212,1104,1080,1064,1025,981.5, 890.5,844,777,723.5,643,626,621,317,265 HF298=-67.132 +/-8.kJ REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 200 K 0.78% C5H6O 3-Me Furan T 3/12C 5.H 6.O 1. 0.G 200.000 6000.000 B 82.10054 1 1.13616626E+01 1.96161028E-02-7.03320333E-06 1.13429814E-09-6.78681662E-14 2 -1.35507314E+04-3.66509694E+01 1.72646621E+00 2.18196004E-02 5.25954559E-05 3 -9.06919096E-08 3.95613791E-11-9.86280111E+03 1.85902059E+01-8.07411140E+03 4 98-00-0 C5H6O2 Furfuryl alcohol (2-Furanmethanol) Cy-C4H3-CH2OH SIGMA=1 STATWT=1 IA=11.9108 IB=43.5680 IC=50.6449 Ir(OH)=0.13901 ROSYM=1 V(3)=279.7 cm-1 Ir(-CH2OH)=4.4249 ROSYM=1 V(3)=700. cm-1 Nu=3812,3295,3271,3260,3028,2993, 1656,1549.5,1517,1462,1432.5,1299,1267,1236,1189,1119,1052,1044,991,943,901,874, 823.5,753,734,642,615,413,319,231,[154,68.4 int.rot] HF298=-51.862+/-2. kcal REF=Burcat G3B3 {HF298=-212.0+/-0.8 kJ Webbook data of 1950-1929} Max Lst Sq Error Cp @ 200 K 0.69%. C5H6O2 Furfuril T 8/15C 5.H 6.O 2. 0.G 200.000 6000.000 B 98.09994 1 1.29141558E+01 2.04594980E-02-7.38201899E-06 1.19252731E-09-7.13649073E-14 2 -3.21641623E+04-3.99281539E+01 3.67186678E+00 1.62109491E-02 7.07817082E-05 3 -1.10308362E-07 4.67566349E-11-2.83425523E+04 1.45419650E+01-2.60978227E+04 4 6067-72-7 C5H7 1,4-Pentadiene-3-yl H2C=CH-*CH-CH=CH2 SIGMA=2 STATWT=2 IA=2.6277 IB=36.9599 IC=39.5876 [Ir(CH2=CH-)=2.40673 ROSYM=1 V(3)=4547 cm-1 ~13. kcal REF=Sebbar Bockhorn & Bozzelli, PCCP 4,(2002),3691]x2 Nu=3256(2),3169,3167,3160, 3145,3143,1613,1547,1506,1463,1315.5(2),1293,1269,1185,1037,1019,989,929,864, 844,831,630,588,492,452,257 HF298=205.445 kJ HF0=223.086 kJ REF=Burcat G3B3 calc {HF298=53. kcal REF= Weissman & Benson Prog. Energy Combust. Sci 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.64% C5H7 1,4-Pentad A 1/05C 5.H 7. 0. 0.G 200.000 6000.000 B 67.10908 1 1.01206141E+01 2.19623708E-02-8.13808356E-06 1.32677709E-09-7.97014062E-14 2 1.97304588E+04-2.73862410E+01 2.36470149E+00 2.39388874E-02 3.85164588E-05 3 -7.07659775E-08 3.11379069E-11 2.27262660E+04 1.71124336E+01 2.47104544E+04 4 3808-35-3 C5H7 1,3-PENTADIENE-5-YL RADICAL H2C=CH-CH=CH-CH2* SIGMA=1 STATWT=2 It is not clear if this radical exists or is unstable. In all attempts to calculate it, it converged to the 1,4-Pentadiene-3-yl form. 690994-72-0 C5H7 CYCLO-1-PENTEN-3-YL RADICAL SIGMA=1 STATWT=2 IA=10.7046 IB=11.1602 IC=20.8356 Nu=3236,3225,3202,3050,3030,3027,3014,1522,1502,1499,1420,1337, 1315,1295,1235,1153,1115,1086,1036,1005,949,920,912,815,809,725,634,598,448,129 HF298=172.623 kJ HF0=192.745 kJ REF=Burcat G3B3 IJCK 39,(2007),620 Remark! In the publication this compound is wrongly identified as Cyclo-1-Penten-1-yl. {HF298=166.88 kJ REF=Therm} Max Lst Sq Error Cp @ 200 K **1.2%**,@ 6000 K 0.59%. C5H7 CYCLO-1-pe A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 B 67.10908 1 9.74013709E+00 2.15079576E-02-7.71169114E-06 1.24352828E-09-7.43887470E-14 2 1.56355223E+04-2.89664925E+01 2.31203194E+00 7.01023600E-03 9.35725543E-05 3 -1.33744658E-07 5.55553794E-11 1.91721662E+04 1.72892593E+01 2.07617132E+04 4 10577-65-8 C5H7 CYCLO-1-PENTEN-4-YL RADICAL SIGMA=2 STATWT=2 IA=10.6032 IB=11.3563 IC=20.9321 Nu=3228,3219,3195,2965,2964,2963(2),2960,1698,1497,1491,1407,1346, 1314,1292,1142,1140,1135,1044,969,958,930,923,913,788,741,685,390,313,209 HF298=223.94 kJ HF0=243.815 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.59%. C5H7 CYCLO-1-pe A 9/04C 5.H 7. 0. 0.G 200.000 6000.000 B 67.10908 1 8.58774652E+00 2.23806578E-02-7.98587176E-06 1.28324922E-09-7.65681699E-14 2 2.23083592E+04-2.28844345E+01 2.84227879E+00 7.67441692E-03 8.13034074E-05 3 -1.15127705E-07 4.74968151E-11 2.52319161E+04 1.37757573E+01 2.69336656E+04 4 129793-02-8 C5H7CL 5-CHLORO-1,3-PENTADIENE (CH2=CHCH=CHCH2CL) SIGMA=1 STATWT=1 IA=6.8726 IB=90.6353 IC=92.1071 Ir(-CH2CL)=9.0981 ROSYM=1 V(3)=1341 cm-1 (From CH3CH2CL) Ir(CH2=CH-)=3.2561 ROSYM=1 V(3)=1000. cm-1 est. Nu=3250,3179,3167, 3162,3159,3147,3103,1731,1686,1511,1476,1351,1340,1325,1291,1233,1166,1104,1052, 990,981,937,915,865,693,636,502,439,336,214,181.5 HF298=13.884+/-1.9 kcal HF0=18.22 kcal REF=Burcat G3B3 calc {HF298=17.0 KCAL REF=Weismann & Benson Prog. Energy Comb. Sci. 15,(1989),273 HF298=12.8 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.52% C5H7CL A08/05C 5.H 7.CL 1. 0.G 200.000 6000.000 B 102.56178 1 1.30978247E+01 1.98955652E-02-7.14299948E-06 1.14829942E-09-6.84572130E-14 2 1.12151286E+03-3.78578820E+01 4.13048625E+00 2.41562471E-02 4.12699083E-05 3 -7.66549750E-08 3.40285660E-11 4.45228842E+03 1.30293308E+01 6.98666019E+03 4 108402-57-9 ?? C5H7Cl2 1,5-DICHLOROPENTENE-1-YL-3 (*ClCHCH2CH=CHCH2Cl) SIGMA=1 STATWT=2 IA=15.2698 IB=161.6032 IC=172.2463 Ir(-CH2CL)=14.2488 ROSYM=1 V(3)=1341. cm-1 Ir(*CLCH-)11.8413 ROSYM=1 V(3)=1500. cm-1 est. Ir(*CHCLCH2-)=21.9836 ROSYM=1 V(3)=1000. cm-1 est. NU=3242,3177,3161,3157,3105,3047,2991,1744,1511, 1480,1375,1348,1331,1308,1297,1238,1182,1116,1073,1041,1013,958,925,809,718,681, 539,470,332,311,263,252,110.3 HF298=26.512+/-1.9 kcal HF0=30.77 kcal REF=Burcat G3B3 calc {HF298=14.7 kcal REF=Weismann & Benson Prog. Energy Comb. Sci. 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.46% C5H7CL2 A08/05C 5.H 7.CL 2. 0.G 200.000 6000.000 B 138.01448 1 1.70600425E+01 1.75885302E-02-6.28267330E-06 1.01040123E-09-6.03280289E-14 2 6.31476542E+03-5.14696018E+01 5.23200814E+00 3.31354262E-02 2.66047406E-05 3 -6.82885772E-08 3.26323749E-11 1.01930845E+04 1.31714456E+01 1.33412802E+04 4 4468-47-7 C5H7NO 2-METHYL-3-OXO-BUTYRO-NITRYL CH3-C=O-CH(CH3)-CN SIGMA=1 STATWT=1. IA=23.4642 IB=36.0856 IC=55.5005 [Ir(CH3)=0.52188 ROSYM=3 V(3)=270. cm-1]x2 Ir(CH3C(O)-)=6.147 ROSYM=1 V(3)=1049. cm-1 Nu=3173,3170,3156,3118,3082,3059, 3014,2359,1831,1525,1519,1501,1490,1439,1417,1326,1288,1205,1139,1077,983,966, 878,732,623,565,510,457,386,270,233,197,155 HF298=-96.843+/-8 kJ REF=Burcat G3B3 {HF298=-108.7 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.54% C5H7NO CH3C(O)C T11/10C 5.H 7.N 1.O 1.G 200.000 6000.000 B 97.11522 1 1.37874399E+01 2.27703496E-02-8.22964848E-06 1.33209552E-09-7.98428353E-14 2 -1.77815657E+04-4.03874391E+01 6.33337161E+00 2.57629328E-02 2.90651365E-05 3 -5.56626427E-08 2.40815955E-11-1.48389871E+04 2.42135101E+00-1.16474529E+04 4 62224-37-7 C5H7O Cyclo-1-penten-4-oxy Radical C5H7-O* SIGMA=1 STATWT=2 Ia=13.4135 Ib=22.9617 Ic=31.3589 Nu=3217,3194,3086.5(2),3037,3033,2902,1701,1508,1504, 1372,1328,1306,1265,1171,1170,1142,1092,1075,987,979,976,974,906,868,813,765, 696,676,403,392,354,75.4 HF298=95.04 kJ HF0=117.53 kJ REF=Burcat G3B3 calc {HF298=9.38 kcal REF=THERM; THERGAS HF298=26.41 kcal; PM3 HF298=11.10 kcal; AM1 HF298=15.68 kcal} Max Lst Sq Error Cp @ 200 K **1.06%.** C5H7O Cy C5H7-O* A10/04C 5.H 7.O 1. 0.G 200.000 6000.000 B 83.10848 1 1.18245290E+01 2.25156780E-02-8.11965644E-06 1.31442052E-09-7.88442567E-14 2 5.47509398E+03-3.89405519E+01 2.16396289E+00 1.45387805E-02 8.65448177E-05 3 -1.31349889E-07 5.55584547E-11 9.60790169E+03 1.87490468E+01 1.14305666E+04 4 627-19-0 C5H8 1-Pentyne HCC-C3H7 SIGMA=1 STATWT=1 IA=3.5571 IB=38.0417 IC=40.0417 Ir(CH3)=0.52188 ROSYM=3 V(3)=1100. cm-1 Ir(C2H5)=5.218 ROSYM=1 V(3)=2600. Nu=3495,3118,3113,3088,3056,3052,3044,3024,2240,1538,1529,1522,1505,1441,1401, 1337,1319,1274,1140,1121,1053,976,884.3(2),751,612,598,508,358,346,245,[161,99,5 int rot] REF=Burcat G3B3 HF298=34.40+/-0.85 kcal REF=Rogers et al JACS 101, (1979),671 {HF298=34.49+/-2. kcal REF=Burcat G3B3; HF298=34.49+/-0.5 kcal REF=Wagman Pitzer Rossini J Res NBS 35,(1945),67} Max Lst Sq Error Cp @ 6000 K 0.59%. C5H8 1-Pentyne T 2/15C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1 1.07463860E+01 2.24805740E-02-8.13740226E-06 1.31763087E-09-7.89748148E-14 2 1.21020219E+04-3.05677659E+01 3.14913822E+00 2.66448219E-02 2.61525900E-05 3 -5.24983816E-08 2.28800453E-11 1.50493474E+04 1.28018343E+01 1.73106533E+04 4 627-21-4 C5H8 2-Pentyne CH3-CC-C2H5 Calculated Cp TRC 1997 table S298 NIST 94 Extrapolated 1600-5000 K using Wilhoit's polynomials. HF298=128.9+/-2.1 kJ REF=Wagman Pitzer Rossini J Res NBS 35,(1945),67 {HF298=128.445+/-3.5 kJ REF=Rogers et al JACS 101,(1979),671} Max Lst Sq Error Cp @ 1000 K 0.62%. C5H8 2-Pentyne T10/15C 5.H 8. 0. 0.G 200.000 5000.000 D 68.11702 1 1.00381240E+01 2.38209300E-02-9.10187613E-06 1.61975738E-09-1.09252936E-13 2 1.03544726E+04-2.64618273E+01 5.25398553E+00 1.20844047E-02 5.63009183E-05 3 -7.90280096E-08 3.15136172E-11 1.30433100E+04 4.59783012E+00 1.55030182E+04 4 2004-70-8 C5H8 1,3-PENTADIENE H2C=CH-CH=CH-CH3 (E) SIGMA=1 STATWT=1 IA=5.2531 IB=32.0453 IC=36.7802 Ir(CH3)=0.5167 V(3)=2868 cm-1 ROSYM=3 Ir(C2H3)=3.0282 ROSYM=1 V(3)=3148 cm-1 estim. NU=3245,3175,3165,3160,3145,3133,3075,3034,1734,1681, 1521,1511,1491,1445,1413,1335,1304,1203,1074,1072,1046,994,973,923,899,808,645, 619,390,359,222 HF298=84.157 kJ HF0=105.77 kJ REF=Burcat G3B3 calc. {HF298=18.2 KCAL REF=Weissman & Benson (1989);HF298=81.2 kJ REF=Pedley &Rylance (1977); HF298=62.2 kJ REF=Zhang JOC 63(6),(2003),1872} Max Lst Sq Error Cp @ 1300 K 0.66%. C5H8 1,3 Pentadi A12/04C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1 1.06253702E+01 2.34322094E-02-8.61216410E-06 1.40664328E-09-8.47997015E-14 2 4.64864607E+03-3.18725934E+01 3.47443097E+00 1.48104285E-02 6.38218646E-05 3 -9.32324174E-08 3.78929523E-11 8.03001422E+03 1.19810267E+01 1.01217000E+04 4 78-79-5 C5H8 ISOPRENE, 2-METHYL 1,3-BUTADIENE SIGMA=1 STATWT=1 IA=9.8579 IB=20.2002 IC=29.538 Ir(CH3)=0.51657 ROSYM=3 V(3)=2868. cm-1 Ir(CH2=CH-)=3.0282 ROSYM=1 V(3)=3148. cm-1 Nu=3250,3243,3174,3164,3153,3134,3093,3043,1723,1683,1532, 1511.5,1484,1453,1438,1346,1341,1102,1087,1037,1023,972,928,923,797,790,646,535, 429,408,278 HF298=18.203+/-2. kcal REF=Burcat G3B3 {HF298=18.1 kcal REF=Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 1300 K 0.65% C5H8 Isoprene T11/10C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1 1.08222529E+01 2.31905931E-02-8.51008788E-06 1.38853474E-09-8.36484812E-14 2 3.66219510E+03-3.31219028E+01 2.36710209E+00 2.34183123E-02 4.35344381E-05 3 -7.34230956E-08 3.09108874E-11 7.15931135E+03 1.62228036E+01 9.16005297E+03 4 142-29-0 C5H8 CYCLOPENTENE SIGMA=2 STATWT=1 IA=11.5221 IB=11.6561 IC=21.3941 Nu=3213,3188,3112,3074,3062,3054,3014.4(2),1702,1538,1520,1513,1398,1348,1336, 1323,1243,1238,1162,1140,1083,1046,981,972,927,910,901,828,782,718,617,392,138 HF298=8.919+/-2. kcal REF=Burcat G3B3 {HF298= 33.9 kJ REF=TRC Oct 1992.} Max Lst Sq Error Cp @ 200 K *** 1.3%*** @ 6000 K 0.62%. C5H8 CycloPente T11/10C 5.H 8. 0. 0.G 200.000 6000.000 B 68.11702 1 8.91460073E+00 2.49544912E-02-8.95888089E-06 1.44576296E-09-8.65296298E-14 2 -6.43700968E+02-2.68476506E+01 3.36332222E+00-4.00403786E-03 1.26080496E-04 3 -1.65877230E-07 6.67068939E-11 2.84577994E+03 1.20140385E+01 4.48818944E+03 4 1009113-99-8 C5H8CL 5-CHLOROPENTENE-1YL-3 (*CH2CH2CH=CHCH2CL) SIGMA=1 STATWT=2 IA=10.7042 IB=76.8105 IC=79.7213 Ir(CH2Cl)=12.8876 ROSYM=1 V3=1200 cm-1 est. Ir(CH2*)=0.2902 ROSYM=1 V(3)=1800. cm-1 est. Ir(*CH2CH2-)=5.1900 ROSYM=1 V(3)=700. est NU=3273,3187,3174,3170,3154,3113,3036,2983,1731,1520,1491,1484, 1444,1346,1313,1296,1239,1188,1107,1084,1051,1017,951,932,800,794,668,551,491, 451,344,285,181 HF298=37.81 kcal REF=Burcat G3B3 calc {HF298=18.9 kcal Weissman & Benson Prog. Energy Comb. 15,1989,273} Max Lst Sq Error Cp @ 6000 K 0.50%. C5H8CL A04/05C 5.H 8.CL 1. 0.G 200.000 6000.000 B 103.56972 1 1.43282670E+01 2.08391545E-02-7.49363944E-06 1.20797259E-09-7.21763267E-14 2 1.27012428E+04-4.22055222E+01 3.44156454E+00 3.48300144E-02 2.10910844E-05 3 -5.81094559E-08 2.75563709E-11 1.63679217E+04 1.75792716E+01 1.90266221E+04 4 78-11-5 C5H8N4O12 PENTA ERITHRITOL TETRA NITRATE PETN C(CH2ONO2)4 Solid Cp 293-333 REF= Yin,Ziru,Ganghe,Chengyun 17th Internat. Pyrotech. Seminar 1991 Vol 1, 515-521 S298=?? Graphic Integ HF298(solid)=-128.7+/-0.2 kcal REF=NIST 98 (Ornelas et al Rev. Sci. Instrum. 37,(1966) 907-912 Max Lst Sq Error Cp @ 293 K 0.05 % PETN Solid T 4/99C 5.H 8.N 4.O 12.S 293.000 550.000 D 316.13828 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.77774680E+02-1.73349082E+00 3.09926721E-03 3 8.72626335E-07-2.15382459E-09-9.86240953E+04-1.19475100E+03-6.47639849E+04 4 78-11-5 C5H8N4O12 PENTA ERITHRITOL TETRA NITRATE PETN C(CH2ONO2)4 SIGMATOTAL=192 IA=172.42 IB=461.12 IC=462.62 (IR(NO2)=5.96 ROSYM=2 V(2)=9.1 kcal/mole )x4 rotors NU=3029,3028,3006,2999,2972,2971,2936,2929,1735,1730,1711,1710,1494, 1485,1473,1469,1445,1435,1424,1417,1390,1380,1363,1362,1334,1325,1288,1256,1199, 1198,1128,1098,1079,1072,1055,1022,988,974,969,962,923,918,865,810.3(2),807(2), 773,764,724,696,694,667,663,645,590,541,462,409,408,372,284,274,249,222,218,199, 184,166,139,114,112.5,75.4,67.8,65.1,60,57 REF=C. MELIUS DATABASE BACMP22 #86 AA9A HF298=-92.5 kcal REF=Cox & Pilcher 1970 {HF298=-209.4 kJ REF=NIST 94 Max Lst Sq Error Cp @ 1300 k 0.67% C5H8N4O12 PETN T11/97C 5.H 8.N 4.O 12.G 200.000 6000.000 C 316.13828 1 4.20349983E+01 4.16412378E-02-1.62923542E-05 2.75856914E-09-1.70123449E-13 2 -6.48342117E+04-1.86444303E+02 1.01315796E+01 7.43819642E-02 7.88205030E-05 3 -1.68073189E-07 7.47114699E-11-5.32738211E+04-8.13692751E+00-4.65475416E+04 4 120-92-3 C5H8O CYCLOPENTANONE SIGMA=2 STATWT=1 A=0.221 B=0.112 C=0.080 cm-1 NU=3063(2),[2994],2979,[2936,2931],2894,2824,1776,1461,1418,[1409(2),1301,1298], 12277(2),[1212,1179],1146,[1127,1119],1033,967,953,[892,875],826,718,[686],577, [541],487,455,[225,93] REF=NIST 2000 IR + B3PW91/6-31G* calc []. HF298=-197.4+/- 1.3 kJ REF=Wiberg, Crocker & Morgan JACS 113,(1991),3447-3450. {HF298=-194.8+/- 1.7 Wolf, Helv.Chim.Acta 55,(1972),1446-1459} Max Lst Sq Error Cp @ 200 K 0.92% C5H8O T 7/01C 5.H 8.O 1. 0.G 200.000 6000.000 B 84.11642 1 1.18281325E+01 2.54559875E-02-9.23804811E-06 1.50152136E-09-9.03124493E-14 2 -2.99197006E+04-4.10040646E+01 2.19956938E+00 1.63298815E-02 8.59366418E-05 3 -1.28808609E-07 5.37997972E-11-2.56534705E+04 1.70106368E+01-2.37417623E+04 4 3212-60-0 C5H8O 1-5,Cyclopenten-2-ol C5H7-OH SIGMA=1 STATWT=1 IA=12.1906 IB=25.6872 IC=34.8070 Ir=0.14244 ROSYM=1 V3=1100+/-100 cm-1 (as in toluene). Nu=3741,3226, 3197,3114,3071,3062,3024,2956,1703,1530,1512,1451,1379,1365,1330,1306,1244,1238, 1189,1147,1098,1074,1021,991,972,928,879,864,772,755,592,526,386,311,281 HF298=-30.253 kcal REF=Burcat G3B3 calc. {HF298=-31.32 kcal REF=THERM; HF298=-26.99 kcal REF=THERGAS; PM3 HF298=-36.42 kcal; AM1 HF298=-39.33 kcal} Max Lst Sq Error Cp @ 200 K 0.89%. C5H8O CYC5H7-3-OH A 4/05C 5.H 8.O 1. 0.G 200.000 6000.000 B 84.11642 1 1.17779469E+01 2.43872329E-02-8.70273899E-06 1.39911956E-09-8.35284139E-14 2 -2.12332683E+04-3.95038282E+01 1.35585303E+00 2.20789635E-02 7.15429574E-05 3 -1.15934617E-07 4.97348755E-11-1.70358517E+04 2.13315119E+01-1.52238138E+04 4 626-98-2 C5H8O2 2-Pentenoic acid trans C2H5CH=CHC(O)OH SIGMA=1 STATWT=1 IA=11.2446 IB=74.3949 IC=80.7617 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Ir(OH)=0.13901 ROSYM=1 V(3)=279.7 Ir(-COOH)=4.440586 ROSYM=1 V(3)=600. cm-1 Ir(C2H5)=5.218 ROSYM=1 V(3)=800. cm-1 Nu=3703,3204,3176,3121.5,3128,3080,3053,3026,1825,1719, 1536,1528,1509,1438,1398.5,1376,1341,1322,1277,1216,1149,1103,1037.5,1024,923.5, 909,885,797,722,622,594,519,380,368,250 HF298=-91.261+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.57% C5H8O2 2-Penteno T 1/12C 5.H 8.O 2. 0.G 200.000 6000.000 B 100.11582 1 1.25278274E+01 2.51768500E-02-9.11142068E-06 1.47235313E-09-8.80615201E-14 2 -5.18939696E+04-3.28338508E+01 6.44846009E+00 1.49046334E-02 6.25237489E-05 3 -9.05328362E-08 3.66335422E-11-4.88999072E+04 5.10355831E+00-4.59240561E+04 4 623-43-8 C5H8O2 Methyl trans Crotonate (2-Butenoic acid Methyl Ester trans) SIGMA=1 STATWT=1 IA=9.2305 IB=67.9780 IC=76.1622 [Ir(CH3)=0.5119 ROSYM=3. V(3)=919.2 cm-1]x2 Ir(OH)=0.1390 ROSYM=1 V(3)=280 cm-1 Ir(CH3O)=4.0917 ROSYM=1 V(3)=900. cm-1 Nu=3201,3176.5(2),3144,3128,3084,3072,3037,1805,1732, 1525,1513.3(2),1507,1492.5,1439,1358,1336,1232,1215,1186,1137,1089,1061,1016, 959,923,855.5,733,701,449,386,312,245,216 HF298=-345.967+/-8. kJ REF=Burcat G3B3 {HF298=-342+/-2 kJ REF=Cox & Pilcher 1970; HF298=-342.67 kJ REF=NIST94} Max Lst Sq Error Cp @ 6000 K 0.55% C5H8O2 MeCrotanat T12/11C 5.H 8.O 2. 0.G 200.000 6000.000 B 100.11582 1 1.29099789E+01 2.48663528E-02-8.93563177E-06 1.43905652E-09-8.59166729E-14 2 -4.76142831E+04-3.71057355E+01 5.79381377E+00 2.45643667E-02 3.60443257E-05 3 -6.23879461E-08 2.61792798E-11-4.46367327E+04 4.57236786E+00-4.16099797E+04 4 80-62-6 C5H8O2 MethylMetacrylate CH2=C(CH3)C(O)OCH3 SIGMA=1 STATWT=1 IA=16.5502 IB=42.9402 IC=58.4463 Ir(CH3)=0.52354 ROSYM=3 V(3)=1400. cm-1 Ir(CH3)=0.52354 ROSYM=3 V(3)=272. cm-1 Nu=3269,3178(2),3147,3141,3113,3073, 3058,1799,1718,1526,1519,1512,1503,1494,1462,1440,1361,1227,1202,1186,1086,1058, 1016,971,949,846,829,652,608,497,391,371,340,212,170,149.5 REF=Burcat G3B3 HF298=-336.1+/-0.6 kJ REF=Steele Chirico Cowell Knipmeyer Neguyen J Chem Eng Data 47(4),(2002),701. {HF298=-344.95+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.54%. C5H8O2 MeMeAcrilatT12/14C 5.H 8.O 2. 0.G 200.000 6000.000 B 100.11582 1 1.34957645E+01 2.51849090E-02-9.00895323E-06 1.45036488E-09-8.66618727E-14 2 -4.68111571E+04-4.39867462E+01 5.36732276E+00 2.10341920E-02 5.69312594E-05 3 -8.96142427E-08 3.73168918E-11-4.33019865E+04 4.34713178E+00-4.04233082E+04 4 110-94-1 C5H8O4 HOOC(CH2)3COOH Glutaric acid (1,5-Pentadioic acid) SIGMA=2 STATWT=1 IA=20.2500 IB=126.0148 IC=133.4082 [Ir(COOH)=5.726 ROSYM=1 V(3)=300.]x2 [Ir(-CH2COOH)=13.0241 ROSYM=1 V(3)=1200. cm-1]x2 Nu=3684.5(2),3126,3104,3087, 3076,3052,3048,1847,1842,1515,1495,1487,1444,1434,1384,1342,1323,1311.5,1258, 1211,1167,1164,1099,1085,1019,930,868.5,849,774,685,677,644,611,527,521,504,440, 297,234,180 REF=Burcat B3LYP/6-31G(d) HF298=-837.+/-8. kJ REF=Steele et al J Chem Eng Data 47(4),(2002),725 HF298(cr)=-958.84+/-0.54 kJ REF=Steele ibid HF298(l)=-940.3+/-1.2 kJ REF=Steele ibid Max Lst Sq Error Cp @ 200 & 6000 K 0.52%. C5H8O4 Glutaric acT 2/15C 5.H 8.O 4. 0.G 200.000 6000.000 B 132.11462 1 1.82328959E+01 2.46597755E-02-8.99267894E-06 1.46259390E-09-8.79191707E-14 2 -1.08771408E+05-5.91277914E+01 5.22793678E+00 3.18501045E-02 5.64352730E-05 3 -1.04385984E-07 4.61473371E-11-1.03955837E+05 1.45270241E+01-1.00667387E+05 4 108-59-8 C5H8O4 MiMethyl Malonate CH3OOCCH2COOCH3 SIGMA=2 STATWT=1 IA=23.2741 IB=98.1184 IC=103.1788 [Ir(CH3)=0.52188 ROSYM=3 V(3)=380. cm-1]x2 [Ir(CH3O-)=2.082 ROSYM=1 V3=1000. cm-1]x2 Nu=3187,3178,3156,3132,3119, 3078.5(2),3051,1856,1840,1530,1523.3(2),1513.5,1506,1494,1471,1367,1324,1245, 1222,1195,1185,1176,1161,1085,1059,976,884,873,748,657,548,465,406,284,244,214, 189.5,134 REF=Burcat B3LYP/6-31G(d) HF298=-739.0+/-0.5 kJ REF=Steele et al J Chem Eng Data 47,(2002),725 {HF298=-737.8+/-1.0 kJ REF=Verevkin Beckhaus et al Thermochim Acta 197,(1997),27} HF298(l)=797.5+/-0.44 kJ REF=Steele et al ibid Max Lst Sq Error Cp @ 1300 K 0.54%. C5H8O4 DiMeMalonatT 2/15C 5.H 8.O 4. 0.G 200.000 6000.000 B 132.11462 1 1.64913324E+01 2.71620318E-02-9.74911773E-06 1.56886112E-09-9.37267518E-14 2 -9.63453445E+04-5.17240439E+01 8.36061806E+00 2.12969438E-02 5.93083206E-05 3 -9.05583559E-08 3.69718543E-11-9.26825442E+04-2.78001288E+00-8.88807639E+04 4 3889-74-5 C5H9 CYCLOPENTYL RADICAL SIGMA=2 STATWT=2 IA=11.9909 IB=12.7666 IC=21.9880 NU=3213,3106,3098,3052(2),3030.4(2),2951(2),1537,1521,1504,1502,1386,1370,1349, 1317,1305,1249,1237,1198,1106,1055,1040,1023,939,918,903(2),857,829,664,572,337, 238,172.6 HF298=111.131 kJ HF0=138.404 kJ REF=Burcat G3B3 calc {HF298=115.06 kJ REF=NIST 1991.; HF298=81.59 kJ REF=Zhang JOC 63, (1998),1872-1877; HF298=105.9+/-4.2 kJ REF=Luo CRC tables 2006} Max Lst Sq Error Cp @ 200 K **1.12%** @ 6000 K 0.62% C5H9 CyPentyl Rad A12/04C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1 9.62172581E+00 2.69929422E-02-9.68947889E-06 1.56341602E-09-9.35571341E-14 2 7.88729754E+03-2.98816293E+01 3.95252891E+00-2.62301053E-03 1.27596618E-04 3 -1.67919906E-07 6.73888175E-11 1.14767941E+04 9.87654675E+00 1.33659379E+04 4 41182-83-6 C5H9 2-PENTEN-5-YL CH3CH=CHCH2CH2* SIGMA=1 STATWT=2 IA=4.5337 IB=39.0496 IC=40.1264 Ir(CH3)=0.5096 ROSYM=3 V(3)=685. cm-1 est. Ir(*CH2)=0.2896 ROSYM=1 V(3)=1049. cm-1 est Ir(*CH2CH2-)=3.0164 V(3)=1049. cm-1 est. Nu=3266,3165,3143,3135,3113,3075.3030,3026,2952,1755,1523,1511,1489,1483,1443, 1367,1348,1331,1227,1133,1103,1082,1077,1014,1002,943,810,770,501,467,404,275, 218 HF298=41.734 kcal REF=Burcat G3B3 calc {HF298=38.0 kcal REF= Weismann & Benson Prog. Energy Comb 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.53%. C5H9 2-penten-5- A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1 1.09473230E+01 2.40008026E-02-8.50241891E-06 1.35542731E-09-8.03514292E-14 2 1.58040665E+04-2.82498345E+01 4.24938050E+00 2.67855567E-02 2.60883319E-05 3 -5.24680141E-08 2.30655275E-11 1.84060663E+04 1.00924612E+01 2.10012443E+04 4 130825-72-8 C5H9 2-PENTEN-1-YL *CH2CH=CHCH2CH3 SIGMA=1 STATWT=2 IA=4.5849 IB=38.7290 IC=39.7034 Ir(CH3)=0.43455 ROSYM=3 V(3)=1150. cm-1 est. Ir(*CH2)=0.34784 ROSYM=1 V(3)=1049. cm-1 est Ir(CH3CH2-)=3.15466 V(3)=1049. cm-1 est. Nu=3259,3168,3145,3134,3122,3114,3063,3047,2999,1544,1537,1527,1520,1508,1433, 1393,1335,1302,1278,1223,1171,1078,1035,1003,984,888,798,777,749,548,490,393,303 HF298=27.892 kcal REF=Burcat C3B3 calc. {HF298=27. kcal Weismann & Benson Energy Comb 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.53%. C5H9 2-en-1-yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1 1.11277742E+01 2.38252436E-02-8.44023460E-06 1.34549364E-09-7.97578298E-14 2 8.68711411E+03-3.07833429E+01 2.34425040E+00 3.21504141E-02 2.45295981E-05 3 -5.81110933E-08 2.68653496E-11 1.17932336E+04 1.81635883E+01 1.40357192E+04 4 29791-12-6 C5H9 3-METHYL-1-BUTEN-3-YL H2C=CH-C*(CH3)-CH3 SIGMA=1 STATWT=2 IA=10.3103 IB=22.2834 IC=31.5588 Ir(CH3)=0.50494 ROSYM=3. V(3)=2175. cm-1 est Ir(CH3)=0.51121 ROSYM=3 V(3)=2175. cm-1 est Ir(H2C=CH-)=2.2382 ROSYM=2 V(3)=1049. cm-1 est. Nu=3226,3279,3143,3138,3117,3052,3042,3018,3007,1555,1544, 1515,1510,1498,1488,1445,1438,1383,1265,1242,1083,1082,1019,1009,979,947,767, 760,569,537,381,348,302 HF298=24.493 kcal REF=Burcat G3B3 calc {HF298=17.72 +/-2. kcal REF=Zhang JOC 63(6),(1998),1872; HF298=20.8+/-2 kcal REF=Luo CRC 2005; HF298=19.3 kcal REF=NIST-94} Max Lst Sq Error Cp @ 1300 K 0.55%. C5H9 A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1 1.21888983E+01 2.32916297E-02-8.33562402E-06 1.33990815E-09-7.99715091E-14 2 6.43095243E+03-3.92932338E+01 3.05576237E+00 2.61558863E-02 4.11031309E-05 3 -7.33043055E-08 3.13943666E-11 1.00185609E+04 1.32254203E+01 1.23252858E+04 4 17439-95-1 C5H9 3-METHYL-1-BUTEN-1-YL *HC=CH-CH(CH3)-CH3 SIGMA=1 STATWT=2 IA=11.4848 IB=20.3148 IC=28.0345 Ir(CH3)=0.51377 ROSYM=3 V(3)=2175 cm-1 Ir(CH3)=0.51495 ROSYM=3 V(3)=2175 cm-1 Ir(*CH=CH-)=2.4640 ROSYM=1 V(3)=1049 cm-1 Nu=3261,3119, 3116,3112,3109,3092,3048,3042,3000,1682,1539,1532,1522,1519,1446,1427,1375,1333, 1281,1207,1138,1110,978,957,938,891,883,776,684,510,391,355,278 HF298=52.36 kcal REF=Burcat G3B3 calc {HF298=50.7 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.55%. C5H9 1buten3m1yl A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1 1.21319422E+01 2.34015078E-02-8.38992636E-06 1.34966598E-09-8.05758742E-14 2 2.04546205E+04-3.83660754E+01 3.17441228E+00 2.42140870E-02 4.71419240E-05 3 -8.02730499E-08 3.41552403E-11 2.40537598E+04 1.35804628E+01 2.63504375E+04 4 58175-93-2 C5H9 3-METHYL-1-BUTEN-4-YL H2C=CH-CH(CH3)-CH2* SIGMA=1 STATWT=2 IA=11.0932 IB=21.1870 IC=28.2139 Ir(CH3)=0.51893 ROSYM=3 V(3)=2175 cm-1 est Ir=(CH2*)=0.28970 ROSYM=1 V(3)=2175 est Ir(H2C=CH-)=5.9663 ROSYM=1 V(3)=1049 cm-1 est Nu=3266,3241,3168,3164,3137,3125,3116,3048,2898,1727,1531, 1527,1489,1460,1430,1356,1330,1313,1174,1157,1072,1043,1025,970,941,909,801,601, 590,469,381,341,286 HF298=43.106 kcal REF=Burcat G3B3 calc. {HF298=42.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.55%. C5H9 A 4/05C 5.H 9. 0. 0.G 200.000 6000.000 B 69.12496 1 1.27590656E+01 2.27460421E-02-8.21059083E-06 1.32807060E-09-7.95689217E-14 2 1.56429535E+04-4.01708255E+01 2.39680272E+00 3.13084410E-02 3.22477423E-05 3 -6.76807483E-08 3.02707808E-11 1.94200406E+04 1.80329371E+01 2.16916576E+04 4 56-86-0 C5H9NO4 Glutamic acid HOC(O)(CH2)2CH(NH2)C(O)OH SIGMA=1 STATWT=1 IA=37.4931 IB=122.1979 IC=137.4452 [Ir(OH)=0.1390 ROSYM=1 V(3)=582. cm-1]x2 Ir(NH2)=0.2827 ROSYM=2 V(3)=272. cm-1 [Ir(-COOH)=4.4058 ROSYM=1 V(3)=2200. cm-1]x2 REF=Burcat B3LYP/6-31G(d) Nu=3750,3742,3551,3435,3108,3094,3089,3055, 3037,1831,1828,1673,1477,1453,1432,1411,1377,1359,1335,1310,1271,1238,1185,1171, 1140,1136,1075,998,982,944,880,842,795,741,682,649,628,602,535,506,474,382,305, 274,231,226 HF298=-195.5+/-1. kcal REF=Karton Martin et al Theor Chem Acc 133, (2014),1483 Max Lst Sq Error Cp @ 6000 K 0.51%. C5H9NO4 Glutamic aT 2/15C 5.H 9.N 1.O 4.G 200.000 6000.000 B 147.12930 1 2.10101770E+01 2.80245921E-02-1.01692478E-05 1.64725630E-09-9.87262572E-14 2 -1.07756613E+05-7.85265397E+01 3.99334662E+00 4.93337392E-02 3.17334743E-05 3 -8.28743783E-08 3.82278695E-11-1.01896841E+05 1.53532815E+01-9.83788582E+04 4 694-05-3 C5H9N 1,2,3,6-TERAHYDRO-PYRIDINE SIGMA=1. IA=15.4764 IB=18.9630 IC=29.4017 NU=3501,3128,3116,3102,3073,3066.5(2),3061,3044,1586,1522,1511,1510,1503,1373, 1357,1353,1330,1295,1206.7,1187,1129,1078,1060,1041,983,931,893,853,797,730,694, 593,573,516,445,320,293 HF298=65.357+/-2 kcal {HF298=18.+/-2 kcal ESTIMATED USING BENSON'S GROUP ADDITIVITY} Max Lst Sq Error Cp @ 200 K 0.97% C5H9N Cy T11/10C 5.H 9.N 1. 0.G 200.000 6000.000 B 83.13170 1 1.12367534E+01 2.81358484E-02-1.00829960E-05 1.62539969E-09-9.72128103E-14 2 2.67226504E+04-3.93936045E+01 1.17138805E+00 1.85245607E-02 9.02356757E-05 3 -1.35938670E-07 5.68248384E-11 3.11607096E+04 2.12116050E+01 3.28887316E+04 4 10023-74-2 C5H9O2 Valeryl Radical Pentanoic acid radical C4H9C(O)O* SIGMA=1 STATWT=2 IA=9.8753 IB=79.4050 IC=87.1916 Ir(CH3)=0.52149 ROSYM=3 V(3)=1154 cm-1 as butane. Ir(-C(O)O*)=4.86481 ROSYM=1 V(3)=2575 cm-1 estimated. Nu=3118,3113, 3096,3075,3054(2),3047,3043,3027,1598,1541,1530,1527,1518,1484,1445,1422,1375, 1347,1326,1292,1250,1169,1142,1122,1070,1033,948,919,900,808,741,614,530,498, 339,283,248,126,121.7 HF298=-61.078 kcal REF=Burcat G3B3 calc NoNIST Max Lst Sq Error Cp @ 1300 K 0.61% C5H9O2 Rad ValerylT 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1 1.44917260E+01 2.76404456E-02-1.00991993E-05 1.64585470E-09-9.91018853E-14 2 -3.78268717E+04-4.85830480E+01 5.69817195E+00 1.59947437E-02 8.36422229E-05 3 -1.20927492E-07 4.91720784E-11-3.36685069E+04 5.47564927E+00-3.07354675E+04 4 113107-02-7 C5H9O2 Methyl Butyrate C0 Radical C3H7C(O)OCH2* SIGMA=1 STATWT=2 IA=10.0318 IB=68.5907 IC=77.0626 Ir(CH2*-O)=0.31362 ROSYM=1 V(3)=230. cm-1[acetone Rad] Ir(CH3-C)=.51889 ROSYM=3 V(3)=411. cm-1 Ir(C2H5-C)=5.41012 V(3)=1049. cm-1 Ir(*CH2OC(O)-)=5.88982 ROSYM=1 V(3)=2575. cm-1 NU=3353,3205,3119,3114,3091, 3066(2),3044,3041,1835,1538,1530,1520,1491,1459,1444,1424,1341,1340,1266,1239, 1192,1156,1133,1099,1058,922,893,881,754,691,573,441,371,340,323,286,245 HF298=-61.859 kcal REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.59% C5H9O2 RadMeButyr T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1 1.45158745E+01 2.64378179E-02-9.68089881E-06 1.57834028E-09-9.50195243E-14 2 -3.79517900E+04-4.34226420E+01 7.14542338E+00 1.64509829E-02 6.84511727E-05 3 -9.96211407E-08 4.03296760E-11-3.44170141E+04 2.03841597E+00-3.11284797E+04 4 65364-87-6 C5H9O2 Methyl Butyrate C2 Radical CH3CH2CH*C(O)OCH3 SIGMA=1 STATWT=2 IA=10.9561 IB=67.5651 IC=73.4982 [Ir(CH3)=.5330 ROSYM=3 V(3)=340. cm-1 (average)]x2 Ir(CH3O-)=4.4100 ROSYM=1 V(3)=900. cm-1 Ir(-COOCH3)=6.37919 ROSYM=3 V(3)=2575. cm-1 Ir(C2H5-)=5.280 ROSYM=1 V(3)=1049. cm-1 Nu=3203,3175,3138, 3129,3107,3068,3052,2994,1717,1535,1527(2),1512,1505,1498,1464,1433,1346,1289, 1224,1213,1184,1178,1090,1059,1032,938,906,793,737,677,588,458,348,332,256 HF298=-67.24 kcal REF=Elke Goos DLR G3B3 calc {HF298=-275.0 kJ REF=Tumanov Khromkin Denisov Russ Chem Bul 51(9),(2002),1641} Max Lst Sq Error Cp @ 6000 K 0.62%. C5H9O2 MeButyratC2T 3/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1 1.39555131E+01 2.66176360E-02-9.81880294E-06 1.60528819E-09-9.67517845E-14 2 -4.04745970E+04-3.90162788E+01 8.17852802E+00 8.11271264E-03 8.57811253E-05 3 -1.15642989E-07 4.58335054E-11-3.71857752E+04-8.05125535E-01-3.38357854E+04 4 90827-58-0 C5H9O2 Methyl Butyrate C3 Radical CH3CH*CH2C(O)OCH3 SIGMA=1 STATWT=2 IA=9.5402 IB=70.1030 IC=78.0600 [Ir(CH3)=.52228 ROSYM=3 V(3)=340. cm-1 aver]x2 Ir(CH3CH*-)=2.01184 ROSYM=1 [V(3)=1234. cm-1 REF=Bronstein Exper Tables Rot Barr Group II Mol & Rad Vol 24 Subvol C Springer 2002 #67] Ir(CH3O)=4.24025 ROSYM=1 V(3)=900. cm-1 Ir(CH3O-C(O)-)=5.21967 ROSYM=1 V(3)=2527. cm-1 Nu=3231,3180,3148,3116,3074,3024,3001,2969,2957,1830,1526,1516,1514,1504,1494, 1472,1445,1432,1331,1231,1212,1195,1186,1173,1117,1034,1011,931,919,901,704,575, 434,351,322,304,171 HF298=-62.282 kcal REF=Elke Goos DLR G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.59%. C5H9O2 MeButyratC3T 4/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1 1.43580858E+01 2.62601767E-02-9.59896174E-06 1.55934805E-09-9.36158283E-14 2 -3.80527317E+04-4.09040009E+01 9.24860481E+00 4.61926529E-03 9.22860613E-05 3 -1.21554352E-07 4.78854536E-11-3.49018582E+04-5.86742443E+00-3.13413404E+04 4 54451-01-3 C5H9O2 Methyl Butyrate C4 Radical *CH2CH2CH2C(O)OCH3 SIGMA=1 STATWT=2 IA=9.7595 IB=68.1783 IC=76.2131 Ir(CH3)=.52926 ROSYM=3 V(3)=411 cm-1 Ir(*CH2)=.28943 ROSYM=1 V(3)=230 cm-1 Ir(*CH2CH2)=4.79342 ROSYM=1 V(3)=1049. cm-1 Ir(CH3OC(O)-)=5.74821 ROSYM=1 V(3)=2575. cm-1 Nu=3262,3180,3164,3148,3090, 3074,3061,3049,2970,1826,1526,1514,1500,1492(3),1421,1345,1309,1231,1213, 1185.7(2),1126,1098,1043,1002,915,891,763,705,582,473,430,347,308,180,153 HF298=-60.150 kcal REF=Elke Goos DLR G3B3 calc. {HF0=-247.9 kJ REF=Pokidova & Denisov Neftkhimia (Petroleum Chem) 47,(2007),83 (trans p.67)} Max Lst Sq Error Cp @ 6000 K 0.59%. C5H9O2 MeButyratC4T 4/08C 5.H 9.O 2. 0.G 200.000 6000.000 B 101.12376 1 1.44196569E+01 2.65986434E-02-9.74050102E-06 1.58737165E-09-9.55185841E-14 2 -3.70751667E+04-4.23733532E+01 8.02752589E+00 9.91523999E-03 8.45155734E-05 3 -1.16054484E-07 4.63657971E-11-3.36418247E+04-1.06408721E+00-3.02684824E+04 4 109-67-1 C5H10 1-PENTENE EXTRAPOLATED FROM TRC 4/87 1500 K USING WILHOIT'S POLYNOMIALS HF298=-21.28 kJ Max Lst Sq Error Cp @ 200 K 0.64% C5H10,1-pentene g 4/87C 5.H 10. 0. 0.G 200.000 6000.000 C 70.13290 1 1.19501622E+01 2.52159997E-02-8.85685260E-06 1.42602177E-09-8.54794944E-14 2 -8.52115733E+03-3.65337724E+01 5.88359146E+00 5.10403590E-03 9.78286629E-05 3 -1.32389833E-07 5.32233940E-11-5.16825430E+03 3.41988594E+00-2.55938113E+03 4 646-04-8 C5H10 2-PENTENE-Trans(E) SIGMA=1 STATWT=1 IA=4.8869 IB=40.4604 IC=41.5849 [Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x2 Ir(C2H5)=5.218 ROSYM=1 V(3)=3147 cm-1 Nu=3136,3123,3119,3111.5(2),3074,3065,3045,3029,3017,1759,1537, 1528,1524,1512,1510,1443,1437,1388,1349,1334,1291,1191,1112,1091,1079,1039,1012, 960,893,814,769,489.5,408,307,215 HF298=-7.250+/-2 kcal REF=Burcat G3B3 {HF298=-7.59 kcal REF=TRC 12/52} Max Lst Sq Error Cp @ 6000 K 0.70% C5H10 2-Pentene T06/10C 5.H 10. 0. 0.G 200.000 6000.000 70.13290 1 8.93261012E+00 2.89903124E-02-1.06341942E-05 1.73465637E-09-1.04436210E-13 2 -8.78335596E+03-1.73701098E+01 9.62243499E+00-2.31903373E-02 1.52217333E-04 3 -1.75855769E-07 6.61252866E-11-6.51503667E+03-8.74098747E+00-3.64832083E+03 4 563-46-2 C5H10 2METHYL-1-BUTENE CH2=CH(CH3)C2H5 SIGMA=1 STATWT=1 IA=11.6402 IB=22.6248 IC=29.7339 [Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x2 Ir(C2H5)=5.218 ROSYM=1 V(3)=3147. cm-1 Nu=3230,3154,3126,3122,3118,3080,3075,3051,3033,3019, 1736,1540,1533,1527,1517,1506,1473,1441,1435,1372,1325,1287,1132,1109,1066,1028, 1015,949,924,808,799,729,537,434,398,263 HF298=-8.108+/-2. kcal REF=Burcat G3B3 {HF298=-8.68 KCAL REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 6000 K 0.66%. C5H10 2MB-1ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1 9.51680707E+00 2.87259892E-02-1.04320232E-05 1.69286025E-09-1.01615033E-13 2 -9.37717458E+03-2.40220294E+01 6.97587954E+00-4.18502395E-03 1.10741008E-04 3 -1.36718520E-07 5.25886748E-11-6.70696371E+03-1.18087187E+00-4.08008073E+03 4 513-35-9 C5H10 2METHYL-2-BUTENE (CH3)2CH=CHCH3 SIGMA=1 STATWT=1 IA=10.4821 IB=24.0139 IC=32.9417 [Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x3 Nu=3148,3139,3125,3119, 3070.4(2),3065,3032,3029,3022,1761,1529(2),1522,1513.5(2),1503,1455,1443,1441, 1393,1248,1145,1120,1081,1075,1033,982,971,838,775,528,456,387,300,267 HF298=-9.511+/-2. kcal REF=Burcat G3B3 {HF298=-10.17 KCAL REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 1300 K 0.62%. C5H10 2-MB-2ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1 8.68767295E+00 2.88066020E-02-1.02545416E-05 1.64495843E-09-9.80249125E-14 2 -9.66135150E+03-1.94356921E+01 8.57165202E+00-1.08173231E-02 1.16249570E-04 3 -1.36476697E-07 5.12594651E-11-7.64248930E+03-9.06119919E+00-4.78609371E+03 4 563-45-1 C5H10 2METHYL-3-BUTENE (CH3)2CHCH=CH2 SIGMA=1 STATWT=1 IA=11.2111 IB=23.8266 IC=30.8501 [Ir(CH3)=0.52188 ROSYM=3 V(3)=411. cm-1]x2 Ir(CH2=CH-)=5.9663 ROSYM=2 V(3)=1049. cm-1 Nu=3232,3154,3125,3119.3(2),3107,3101,3943,3038,3030, 1731,1541,1531,1519.5(2),1480,1445,1425,1358,1353,1331,1229,1198,1128.5,1040, 1014,973,942,941,936,807,695,504,347,322,311 HF298=-6.726+/-2. kcal REF=Burcat G3B3 {HF298=-6.92 kcal REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 6000 K 0.61%. C5H10 2MB-3ene T11/10C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1 9.57123302E+00 2.79331450E-02-9.99339913E-06 1.60664921E-09-9.58445175E-14 2 -8.52654627E+03-2.28565788E+01 7.22291267E+00-2.73953251E-03 1.04968819E-04 3 -1.31727495E-07 5.12970800E-11-6.10767522E+03-1.84690426E+00-3.38463529E+03 4 287-92-3 C5H10 CYCLOPENTANE SIGMA=1 STATWT=1 IAIBIC=3875. Ir=1.11 ROSYM=10. V0=0. Nu=2960(5),2880(5),1480(3),1455(2),1310(2),1285(2),1250(2),1210(2),1160(2), 1035(2),1022,985,949,896,886,858,827,770,617,545,283, REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 HF298=-77.1 KJ REF=TRC Oct. 1990 Max Lst Sq Error Cp @ 6000 K 0.68 % @ 200 K ***1.6%***. C5H10,cyclo- g 2/01C 5.H 10. 0. 0.G 200.000 6000.000 B 70.13290 1 9.13283832E+00 3.01131089E-02-1.09169275E-05 1.77298877E-09-1.06575265E-13 2 -1.50033856E+04-2.92612779E+01 3.70339048E+00-1.15575222E-02 1.64113330E-04 3 -2.09369707E-07 8.31059426E-11-1.09388708E+04 1.19772908E+01-9.27294573E+03 4 56-85-9 C5H10N2O3 Glutamine (amino acid) H2N-C(O)-CH2CH2CH(NH2)COOH SIGMA=1 STATWT=1 IA=29.5723 IB=152.7438 IC=158.4153 Ir(OH)=0.1390 ROSYM=1 V(3)=272. cm-1 [Ir(NH2)=0.2827 ROSYM=2 V(3)=580. cm-1]x2 Ir(COOH)=4.4058 ROSYM=1 V(3)=2400. REF=Burcat B3LYP/6-31G(d) Nu=3739,3604,3574,3418,3304,3103,3075,3054,3037,3032, 1850,1769,1680,1622,1466,1465,1459,1423,1410,1385,1337,1301,1284,1226,1210,1201, 1137,1097,1075,1034,984,946,921,881,837,768,747,672,611,566,543,522,479,420,381, 364,288,251,231,205,[169,79,40,29.7 inter rot] HF298=-151.o+/-1 kcal REF=Karton Martin et al Theor Chem Acc 133,(2014),1453 Max Lst Sq Error Cp @ 1300 K 0.52%. C5H10N2O3 Glutam T 2/15C 5.H 10.N 2.O 3.G 200.000 6000.000 B 146.14458 1 2.00865102E+01 3.16901723E-02-1.13786279E-05 1.83399209E-09-1.09621311E-13 2 -8.51913872E+04-7.62338641E+01 3.77081166E+00 5.32503034E-02 2.30045751E-05 3 -7.08812640E-08 3.29779993E-11-7.95555319E+04 1.36857699E+01-7.59857165E+04 4 96-41-3 C5H10O Cyclopentanol C5H9OH SIGMA=1 STATWT=1 IA=13.1356 IB=27.8772 IC=37.3608 Ir=0.1419 ROSYM=2 V(3)=1213. cm-1 Nu=3744,3120,3108,3094,3088, 3065(2),3054,3046,2969,1551,1528,1525,1515,1451,1397,1355,1347,1334,1317,1291, 1275,1224,1213,1201,1113,1081,1053,994,980,959,899,881,823,771,627,539,473,358, [295.2 pseudorot not used],180,31.33 HF298=-240.065+/-8. kJ REF=Elke Goos G3B3 {HF298=-243.0 kJ REF=Wiberg & Wasserman JACS 107,(1985),6019; HF298=-242.6 +/-1.7 kJ REF=Sellers & Sunner Acad Chem Scand 16,(1962),46} Max Lst Sq Error Cp @ 200 K 0.98% C5H9OH Cyclopen T06/10C 5.H 10.O 1. 0.G 200.000 6000.000 B 86.13230 1 1.17320445E+01 2.97302027E-02-1.06121580E-05 1.70615353E-09-1.01853573E-13 2 -3.52787525E+04-3.87940212E+01 3.55489108E+00 6.75501677E-03 1.22046729E-04 3 -1.68729953E-07 6.88277053E-11-3.10105203E+04 1.39171416E+01-2.88730626E+04 4 142-68-7 C5H10O TETRAHYDRO-PYRAN (CYCLO) SIGMA=2 STATWT=1 IA=18.0504 IB=18.7502 IC=32.4924 Nu=3105,3102,3088,3082,3076,3041(2),3026,2969,2962,1538,1522(2), 1512,1504,1443,1413,1401,1397,1371,1341,1315,1298,1237,1206,1191,1124,1069,1060, 1024,994,892,888,872,829(2),569,467,440,402,253,244 HF298=-53.605 kcal REF=Burcat G3B3 calc {HF298=-53.5 +/- 0.2 KCAL REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 200 K 0.94% @ 1300 K 0.66%. . C5H10O CYCLO T A 4/05C 5.H 10.O 1. 0.G 200.000 6000.000 B 86.13230 1 1.02912978E+01 3.19376979E-02-1.15141841E-05 1.86329429E-09-1.11732195E-13 2 -3.31402099E+04-3.53317739E+01 3.76713473E+00-9.00843898E-04 1.38345597E-04 3 -1.79983389E-07 7.12378755E-11-2.89582868E+04 1.04223588E+01-2.69749294E+04 4 96-47-9 C5H10O 2-Methyl-TetraHydroFuran (Cyclo) SIGMA=1 STATWT=1 IA=12.8291 IB=26.5331 IC=35.4083 Ir(CH3)=0.52188 ROSYM=3 V(3)=279.7 Nu=3130,3122,3118, 3110,3070,3054.2(2),3050,3023,2965,1565,1531,1528,1517,1517,1513,1439,1416,1411, 1373,1357,1324,1268,1232,1205.5,1188,1165,1125.51047,1022,999,934,918,884,874, 821,663,567,466,320,242,197 HF298=-53.791+/-2. kcal REF=Elke Goos G3B3 {HF298=-53.2+/-3. kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686} Max Lst Sq Error Cp @ 200 K 0.95%. C5H10O 2-Me-THF T 3/12C 5.H 10.O 1. 0.G 200.000 6000.000 B 86.13230 1 1.04180497E+01 3.12272893E-02-1.12227080E-05 1.81227427E-09-1.08511486E-13 2 -3.31479660E+04-3.30728809E+01 5.67718316E+00-9.62040252E-03 1.54433321E-04 3 -1.94979505E-07 7.66157970E-11-2.93488468E+04 4.11172470E+00-2.70685277E+04 4 109-52-4 C5H10O2 Pentanoic (Valeric) acid C4H9COOH SIGMA=1 STATWT=1 IA=10.7462 IB=80.4990 IC=89.1764 Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1 Ir(OH)=0.13901 ROSYM=1 V(3)=279.7 cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=272. cm-1 Nu=3727, 3116,3113,3099,3060,3047(2),3023,3017,1882,1541,1530,1526,1516,1496,1444,1428, 1394,1346,1333,1325,1284,1252,1169,1140,1121,1078,1038,952,921,876,819,743,644, 578,505,466,331,302,245,133 HF298=-114.01 +/-2. kcal REF=Burcat G3B3 calc {HF298=-118.3+/-0.3 kcal REF=Osmont et al IJCK 39,(2007),481; HF298=118.6 kcal REF=Domalski & Hearing JPCRD 22,(1993),805; HF298=-118.6+/-0.2 kcal REF=Verevkin J Chem Eng Data 45,(2000),953; HF298=-118.0 kcal REF=Vasiliu et al JPC C 115,(2011),15686} Max Lst Sq Error Cp @ 6000 K 0.59%. C5H10O2 Valeric acT12/07C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1 1.24394141E+01 3.10234817E-02-1.11485302E-05 1.79691282E-09-1.07374588E-13 2 -6.38632067E+04-3.56550540E+01 7.52602961E+00 9.27500533E-04 1.18100479E-04 3 -1.52394291E-07 5.98441858E-11-6.04273458E+04 1.66058048E-01-5.73717321E+04 4 75-98-9 C5H10O2 Pivalic (trimethylacetic; neopentanoic) acid SIGMA=3 STATWT=1 IA=25.4659 IB=35.6858 IC=42.5310 [Ir(CH3)=0.52354 ROSYM=3 V(3)=1900. cm-1]x3 Ir(COOH)=4.40586 ROSYM=1 V(3)=272. cm-1 Nu=3686,3141(2),3138,3129,3115.5(2), 3061,3051.5(2),1836,1551,1531(2),1521,1516,1507,1461,1432,1423,1370,1285,1257, 1242,1159,1059(2),980,959,950,867,785.5,724,622,570,509,374,357,346,280,272 REF=Burcat G3B3 HF298=-507.1+/-0.8 kJ REF=Steele et al J Chem Eng Data 47(4), (2002),701 {HF298=-513.26+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.54%. C5H10O2 Pivalic acT12/14C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1 1.59114458E+01 2.75342255E-02-9.91107128E-06 1.59934321E-09-9.56543996E-14 2 -6.85335748E+04-5.85167684E+01 3.95577027E+00 3.14062062E-02 5.52433865E-05 3 -9.71421891E-08 4.15751149E-11-6.38808130E+04 1.01170545E+01-6.09897637E+04 4 623-42-7 C5H10O2 Methyl Butyrate (Butyric acid Methyl ester) C3H7COOCH3 IA=10.0690 Ib=70.7281 Ic=78.7212 Ir(CH3-C)=0.5213 V(3)=272 cm-1 ROSYM=3 Ir(CH3-O)=.5086 V(3)=411. cm-1 ROSYM=3 Nu=3179,3147,3117,3114,3090,3073,3070,3063,3044,3041, 1827,1538,1530,1526,1519,1514,1493(2),1443,1426,1349,1339,1267,1229,1212,1186, 1141,1136,1059,1033,919,900,896,756,705,584,434,339,307,247,179,149,134 HF298=-457.884 kJ REF=Burcat G3B3 calc {HF298=-454.8 kJ REF=NIST 94} HF298(liq)=-497.1 kJ REF=NIST Webbook 2007 Max Lst Sq Error Cp @ 1300 K 0.70% C5H10O2 Butyrate T10/07C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1 1.24373369E+01 3.15370200E-02-1.13053722E-05 1.82244872E-09-1.08985948E-13 2 -6.15818107E+04-3.81784844E+01 9.05100879E+00-5.97495680E-03 1.30400088E-04 3 -1.61112278E-07 6.20185849E-11-5.83664803E+04-9.34762927E+00-5.50705223E+04 4 105-37-3 C5H10O2 Ethylpropanoate C2H5C(O)OC2H5 SIGMA=1 STATWT=1 IA=10.6840 IB=66.7147 IC=75.3191 [Ir(CH3)=.52188 ROSYM=3 V(3)=411. cm=1]x2 Ir(C2H5-C)=5.218 ROSYM=1 V(3)=3147. cm-1 Ir(C2H5-O)=5.4697 ROSYM=1 V(3)=272. cm-1 Nu=3141.5(2),3135,3131,3118,3077(2),3067,3061,3053,1824,1547, 1531,1526(2),1517,1493,1452,1446,1422,1392,1306,1293,1230,1193,1149,1120,1113, 1059,1020,913,883,822,815,669,577,455,361,287,266,220 HF298=-112.499 kcal REF=Burcat G3B3 {HF298=-113.6 kcal REF=Osmont et al IJCK 39,(2007),481; HF298=-111.5+/-0.1 kcal REF=Wiberg & Waldron JACS 113,(1991),7697.} HF298(liq)=-505.59+/-0.5 kJ REF=Wiberg ibid. Max Lst Sq Error Cp @ 6000 K 0.67%. C5H10O2 EtPropanoaT05/08C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1 1.25712795E+01 3.12931767E-02-1.15115713E-05 1.88193910E-09-1.13495235E-13 2 -6.32063034E+04-3.54763486E+01 9.56906287E+00-9.16444618E-03 1.35872858E-04 3 -1.65274670E-07 6.31185246E-11-5.99606700E+04-8.06149785E+00-5.66113717E+04 4 92276-65-8 C5H10O2 1-Pentene-5-Hydroxyperoxy CH2=CHCH2CH2CH2OOH SIGMA=1 STATWT=1 IA=8.6346 IB=91.8436 IC=94.5061 Ir(OH)=0.13901 ROSYM=1 V3=279.7 cm-1 Ir(CH2=CH-)=2.54839 ROSYM=1 V(3)=1049. cm-1 Nu=3695,3234,3156,3136,3095,3072, 3066,3047,3039,3017,1734,1551,1523,1506,1476,1417,1406,1388,1347,1333,1316,1263, 1242,1190,1101,1071,1047,1034,973,960,939,913,892,763,649,536,436,343,295,231, 199,138,98 HF298=-23,599+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 & 6000 K 0.54%. C5H10O2 Peroxy T11/10C 5.H 10.O 2. 0.G 200.000 6000.000 B 102.13170 1 1.43428330E+01 2.94878133E-02-1.04849313E-05 1.67784215E-09-9.97972252E-14 2 -1.88657888E+04-4.59794958E+01 6.75235936E+00 1.26535161E-02 9.61009621E-05 3 -1.36272159E-07 5.56890812E-11-1.50570731E+04 2.03110281E+00-1.18754101E+04 4 105-58-8 C5H10O3 DiEthylCarbonate (C2H5)2CO3 SIGMA=2 STATWT=1 IA=29.5636 IB=60.3518 IC=82.6377 [Ir(CH3)=0.52354 ROSYM=3 V3=1100.]x2 [Ir(C2H5)=4.40586 ROSYM=1 V(3)=800. cm-1]x2 Nu=3157,3143,3135(2),3129,3118,3094,3080,3061.6(2),1875,1549, 1540,1529,1526,1517(2),1454,1444,1431,1410,1342,1308,1274,1197,1194,1151,1139, 1113,1070,988,925,863,819(2),771,616,594,414,374,330,270,235,167,[149,95,84,53 int rotation] HF298=-151.296+/-2 kcal REF=Burcat G3B3 {HF298=-152.4 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.57%. C5H10O3 (C2H5)2CO3T 3/15C 5.H 10.O 3. 0.G 200.000 6000.000 B 118.13110 1 1.54043552E+01 3.07553531E-02-1.11232624E-05 1.79685004E-09-1.07450504E-13 2 -8.34333149E+04-5.08132780E+01 5.27313859E+00 3.61187422E-02 3.50753177E-05 3 -7.01910760E-08 3.04497230E-11-7.94977727E+04 7.06469003E+00-7.61346687E+04 4 2672-01-7 N-C5H11 N-PENTYL RADICAL SIGMA=1 STATWT=2 IA=4.7330 IB=42.1915 IC=44.2722 Ir(CH3)=0.51547 ROSUM=3 V(3)=411. cm-1 Ir(-CH2*)=0.28943 ROSYM=1 V(3)=1100. Ir(C2H5)=5.218 ROSYM=1 V(3)=1200. cm-1 Nu=3257,3161,3109(2),3078,3052,3045, 3042,3034,3024,3015,1542,1529(2),1518,1515,1490,1440,1407,1361,1345,1340,1284, 1276,1211,1122,1079,1059,995,979,905,865,769,739,523,397,365,246,180 HF298=14.575+/-2. kcal REF=Burcat G3B3 {HF298=45.81 kJ REF=TRC 10/84; HF298=13.29 kcal REF=N.Cohen JPC,96 (1992),9052; HF298=+59.1 kJ REF=NIST 94} MAX LST SQ ERROR Cp @ 6000 K 0.59%. n-C5H11 n-Pentyl T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1 1.08124578E+01 2.94760248E-02-1.05284277E-05 1.69017240E-09-1.00707534E-13 2 1.68606610E+03-2.84779199E+01 6.03926263E+00 9.27666049E-03 8.73715863E-05 3 -1.19342212E-07 4.80042218E-11 4.56271549E+03 4.06139688E+00 7.33438290E+03 4 2492-34-4 S-C5H11 S-PENTYL RADICAL CH3CH*CH2CH2CH3 SIGMA=1 STATWT=2 IA=4.3700 IB=43.5844 IC=45.6208 [Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1]x2 Ir(C2H5)=5.218 ROSYM=1 V(3)=1200. cm-1 Nu=3164,3111,3106,3102,3065,3045,3041, 3032,3005,2956,2916,1538,1530,1521,1517,1506,1499,1443,1439,1431,1387,1334,1301, 1264,1186,1147,1107,1066,1048,995,939,885,864,743,425,403,390,249,194 HF298=11.777+/-2 kcal REF=Burcat G3B3 {HF298=10.89 kcal REF=N.Cohen JPC,96 (1992),9052} Max Lst Sq Error Cp @ 6000 K 0.62% s-C5H11 s-Pentyl T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1 9.96360769E+00 3.04327748E-02-1.09185881E-05 1.75812535E-09-1.04980528E-13 2 4.68248297E+02-2.43546806E+01 8.53005547E+00-8.86742316E-03 1.25481443E-04 3 -1.52727379E-07 5.87142436E-11 2.94275395E+03-6.56150784E+00 5.92638267E+03 4 4348-35-0 C5H11 T-C5H11 RADICAL 1,1-dimethyl-1-propyl SIGMA=2 STATWT=2 IA=11.2831 IB=25.5613 IC=33.0096 [Ir(CH3)=0.48 ROSYM=3 V(3)=0]x2 Ir(CH3)=0.48 ROSYM=3 V(3)=1254 cm-1 Ir(-CH2CH3)=2.1 ROSYM=1, V(3)=0 NU=3154,3115(2),3105, 3098.2(2),3044(2),3035,2995,2956,1539,1532,1520,1517(2),1503,1444,1436,1427, 1413,1347,1320,1211,1194,1131,1101,1019,996,965,936,911,800,511,464,347,342,265 HF298=10.449+/-2. kcal REF=Burcat G3B3 {HF298=32.6 kJ REF=WING TSANG JACS (1985) p.2872; HF298=28.3+/-3. kJ REF=Wing Tsang Energetics of Free Rad Martinho Simoes et al Blackie Acad London 1996 p.22-58} Max Lst Sq Error Cp @ 6000 K 0.58%. t-C5H11 T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1 1.03957478E+01 2.93753720E-02-1.04269815E-05 1.66933976E-09-9.93401866E-14 2 -2.82049806E+02-2.71065333E+01 4.98546164E+00 1.25990543E-02 7.99239513E-05 3 -1.11788241E-07 4.51939112E-11 2.70516240E+03 8.36313138E+00 5.25811094E+03 4 2492-33-3 C5H11 1,1-dimethyl-3-propyl (CH3)2CHCH2CH2* SIGMA=2 STATWT=2 IA=11.3337 IB=24.0758 IC=24.0758 [Ir(CH3)=.48 ROSYM=3 V(3)=1254. cm-1]x2 Ir(CH2*)=0.48 ROSYM=2 V(3)=1100. cm-1 Ir(-CH2CH2*)=2.1 ROSYM=1. V(3)=1400. cm-1 Nu=3257, 3160,3116,3109,3103,3097,3041,3035,3032,3005,2931,1538,1533,1524,1518,1496,1486, 1447,1428.5,1398,1381,1332,1256,1203,1198,1119,1086,983,975,947,937,829.5,790, 489,448.5,400,359,264 HF298=12.316+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.53%. C5H11 (CH3)2CHCH T 6/13C 5.H 11. 0. 0.G 200.000 6000.000 B 71.14084 1 1.24493641E+01 2.73451998E-02-9.64273080E-06 1.53465687E-09-9.09471269E-14 2 6.84825690E+02-3.98516346E+01 3.68148111E+00 3.00720844E-02 4.19144084E-05 3 -7.90493566E-08 3.49769255E-11 4.03598213E+03 1.03036707E+01 6.70083312E+03 4 3744-21-6 C5H11 2,2,M,M-PROPYL (NEOPENTYL) RADICAL SIGMA=54 REF=N.Cohen JPC,96 (1992), 9052 EXTRAPOLATED USING WILHOIT POLYNOMIALS. HF298=8.22 KCAL {HF298=39.8 kJ REF=Kromkin, Tumanov, Denisov Khimicheskaia Fizika 22(11),(2003),30} Max Lst Sq Error Cp @ 1500 K **1.12%.** C5H11 neopentyl T03/97C 5.H 11. 0. 0.G 298.150 5000.000 D 71.14234 1 2.60303371E+01-3.89073388E-03 1.18835338E-05-2.05929731E-09 1.06754076E-13 2 -5.66523187E+03-1.12796509E+02-4.46503561E+00 9.32367831E-02-1.41121240E-04 3 1.52613544E-07-6.83999414E-11 2.30110241E+03 4.28019931E+01 4.13644099E+03 4 110-89-4 C5H11N Cyclo Piperidine SIGMA=2 STATWT=1 IA=18.4095 IB=19.4534 IC=32.1511 Nu=3510,3103,3088(2),3076,3057,3050,3044,3041,2941,2919,1555,1540,1531,1528, 1515,1490,1440,1401,1384,1375,1356,1317,1304,1282,1216,1205,1177,1144,1087,1070, 1044,982,916,901,887,831,795,772,584,488,438,295,245,105 HF298=-4.638+/-2. kcal REF=Burcat G3B3 {HF298=-47.15+/-0.63 kJ REF=Good, J Chem Eng Data 17,(1972),28: HF298=-11.27 kcal REF=Thergas} Max Lst Sq Error Cp @ 200 K ***1.01% *** C5H11N Piperidine T05/10C 5.H 11.N 1. 0.G 200.000 6000.000 B 85.14758 1 1.04535060E+01 3.42443424E-02-1.22928393E-05 1.98366260E-09-1.18717726E-13 2 -8.70769110E+03-3.58975622E+01 4.55966710E+00-5.84170485E-03 1.58060839E-04 3 -2.02266249E-07 7.97574013E-11-4.46813401E+03 7.83911682E+00-2.33391890E+03 4 628-05-7 C5H11NO2 1-Nitro-Pentane STATWT=1 SYMNO=2 IA=21.264770 IB = 85.889716 IC = 100.4047696 Ir (NO2) = 5.96 ROSYM =2 V(2) = 0.08 kcal/mole Ir(CH3)= 0.51666 ROSYM =3 V(3) = 3.5 kcal Ir(C2H5) = 2.104 ROSYM =2 V(2) = 9.0 kcal Ir(C3H7) = 2.22 ROSYM = 2 V(2) =13.64 kcal NU = 3183,3088,3069,3034,3027,3024,2992,2955,2949,2947,2893,1901,1611,1474,1421, 1410,1403,1402,1398,1386,1367,1341,1300,1253,1173,1167,1153,1146,1129,1121,1081, 1039,1020,990,965,926,866,830,805,691,615, 480,470,394,315,295,214 REF = NIST 97 WEBBOOK HF298 =-39.3 kcal REF =BURCAT TAE # 824 (1998). {HF298=-40.974 kcal REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 200 & 6000 K 0.68% NITRO-PENTANE T06/98C 5.H 11.N 1.O 2.G 200.000 6000.000 B 117.14788 1 1.59382106E+01 3.48884183E-02-1.29633850E-05 2.12755256E-09-1.28618354E-13 2 -2.80406921E+04-5.83080492E+01 4.00703926E+00 2.29727394E-02 1.04023119E-04 3 -1.55573589E-07 6.44328697E-11-2.26341947E+04 1.39586649E+01-1.97764150E+04 4 77-81-6 C5H11N2O2P Tabun C2H5O-P-(CN)(=O)(-N(CH3)2) SIGMA=1 STATWT=1 IA=57.0267 IB=101.0442 IC=111.9167 [Ic(CH3)=0.52354 ROSYM=3 V(3)=480. cm-1]x3 Ir(C2H5)=2.859 ROSYM=1 V(3)=900. cm-1 Nu=3166.4(2),3145,3135,3109,3089,3085, 3059,3054,3024,3020,2015,1538,1533,1514(2),1512,1499.2(2),1483,1457,1439,1411, 1347,1319,1286,1218,1184,1177,1128(2),1093,1061,1012,973,824,798,728,598,514, 481,402,395,369,337,325,265,243,234,186,165,151,102,[78,67.6,49.4,41 internal rotation] REF=Burcat B3LYP/6-31G(d) HF298=-115.87 kcal REF=Glaude et al JPC A 119(42),(2015),10527 CBS-QB3 calc Max Lst Sq Error Cp @ 1300 K 0.54%. WARNING! The molecule contains 5 elements and this polynomial can display only 4 species. For the correct heading see the 9 term polynomial (NEWNASA) or use the polynomial in Therm.dat for the enhanced CHEMKIN only. C5H11O2N2P Tabun T 7/16 WARNING! G 200.000 6000.000 B 162.12688 1 1.97252253E+01 3.47770606E-02-1.24533421E-05 2.00214214E-09-1.19449266E-13 2 -6.71495464E+04-6.93741316E+01 1.03733127E+01 3.64021140E-02 3.59637825E-05 3 -6.58436372E-08 2.70360647E-11-6.32188600E+04-1.47806422E+01-5.83077151E+04 4 82486-83-7 C5H11N3O5 Ethyl-1-PropylNitroamine-2-Nitrate (Propyl-NENA) C3H7N(NO2)C2H4-ONO2 SIGMA=1 STATWT=1 IA=70.3354 IB=232.9469 IC=274.3818 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2 Ir(CH3)=0.51462 ROSYM=3 V(3)=300. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=600. cm-1 Ir(C3H7)=5.325 ROSYM=1 V(3)=680. cm-1 Nu=3167,3150, 3138,3127,3117,3103,3098,3090,3078,3049(2),1764,1643,1543,1537,1521,1515,1491, 1446(2),1427,1388,1379,1370,1359,1340,1327,1319,1289,1249,1210,1132,1115,1088, 1057,1041,1026,916,889,882,862,802,766,760,756,710,662,657,595,424,412,384,317, 292,245,234,165,156,123,105 REF=Burcat B3LYP/6-31G(d) HF298=-37.0 kcal REF=NIST 94 HF298(sol)=-174.07 kJ REF=Simmons Int Annu Conf ICT 25th 1994 Max Lst Sq Error Cp @ 6000 K 0.60%. C5H11N3O5 Pr-NENA T 8/14C 5.H 11.N 3.O 5.G 200.000 6000.000 B 193.15806 1 2.33698516E+01 3.99612985E-02-1.47312716E-05 2.40910932E-09-1.45303189E-13 2 -2.96685742E+04-8.50730308E+01 1.15518261E+01 1.51081517E-02 1.40316209E-04 3 -1.93648875E-07 7.75363731E-11-2.36283080E+04-1.01753542E+01-1.86190166E+04 4 N/A C5H11O+ PentaHydroPyran Protonate (Oxonium) SIGMA=2 STATWT=1 IA=18.9879 IB=20.206 IC=33.1435 Nu=3665,3205.5(2),3143,3140,3134,3118(2),3078.2(2),3058, 1540,1531,1523,1516,1512,1439,1418,1411,1400,1383,1363,1318,1305,1275,1219,1175, 1172,1094,1028,999,969,923,885,841,813,768,737,644,584,474,411,273,217,87 HF298=510.967+/-8. kJ REF=Burcat G3B3 (thermal Electron) {HF298=478. kJ thermal REF=Lias et al JPCRD 17,(1988), soupl 1.(GIANT table)} Max Lst Sq Error Cp @ 1300 K 0.66%. C5H11O+ PentaHyd T 1/15C 5.H 11.O 1.E -1.G 298.150 6000.000 B 87.13969 1 1.10492507E+01 3.32787293E-02-1.18463934E-05 1.90101634E-09-1.13335364E-13 2 5.51041284E+04-3.79392351E+01-2.04330480E+00 4.83518529E-02 1.87019607E-05 3 -5.53878992E-08 2.46466580E-11 5.98475677E+04 3.50599406E+01 6.14548542E+04 4 109-66-0 C5H12 N-PENTANE SIGMA=2 STATWT=1 IA=11.5663 IB=25.2607 IC=33.0428 [Ir(CH3)=0.518 ROSYM=3 V(3)=340. cm-1]x2 [Ir(C2H5)=2.104 ROSYM=1 V(3)=630. cm-1]x2 Nu=3120,3112,3107(2),3102,3197,3052,3042(2),3035,3019,3001,1543,1538, 1535,1528(2),1519,1512,1449.5,1435(2),1405,1387,1343,1312,1218,1207,1181,1055, 1035,995,975,940,922,805,769,456,415,368,265 HF298=-36.403+/-2. kcal REF=Burcat G3B3 {HF298=-146.76 kJ REF=TRC 10/85} MAX LST SQ ERROR Cp @ 1200 K 0.62 %. C5H12 n-pentane T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 B 72.14878 1 8.65672621E+00 3.35941679E-02-1.19261233E-05 1.90508655E-09-1.13196179E-13 2 -2.35068212E+04-1.69334289E+01 1.00497596E+01-1.93518827E-02 1.47547505E-04 3 -1.69025747E-07 6.28970260E-11-2.14540416E+04-1.21225373E+01-1.83185963E+04 4 78-78-4 I-C5H12 ISOPENTANE TRC 10/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS. HF298=-153.7 kJ {HF298=-152.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.74% C5H12,i-pentane P10/85C 5.H 12. 0. 0.G 200.000 6000.000 C 72.14878 1 1.04816310E+01 3.42018698E-02-1.20571041E-05 1.91951808E-09-1.13803609E-13 2 -2.43557061E+04-3.10177093E+01 2.19440218E+00 3.61717165E-02 3.01586516E-05 3 -5.87986428E-08 2.47059837E-11-2.09097364E+04 1.71851550E+01-1.84857556E+04 4 463-82-1 C5H12 2,2-dimethylpropane NEOPENTANE TetraMehylMethane (CH3)4C SIGMA=12 STATWT=1 IA=19.0286 IB=19.0294 IC=19.0337 [Ir(CH3)=0.518 ROSYM=3 V(3)=1290 cm-1]x4 Nu=3106.8(3),3098.7(5),3044,3032(3),1546(3),1521(2),1512(3),1465,1428, 1426(2),1289(3),1100.5(2),971.5(2),969,933.4(3),732,416.5(2),413,328(2) HF298=-40.214+/-2. kcal REF=Burcat G3B3 {HF298=-167.92 KJ HF0=-135.02 kJ REF=TRC 10/85} Max Lst Sq Error Cp @ 6000 K 0.56% CH3C(CH3)2CH3 T 4/10C 5.H 12. 0. 0.G 200.000 6000.000 B 72.14878 1 1.19037933E+01 3.04924543E-02-1.07784555E-05 1.72064767E-09-1.02184251E-13 2 -2.63004172E+04-4.20464427E+01 3.56479380E+00 2.90185476E-02 5.00306713E-05 3 -8.66301545E-08 3.72523973E-11-2.28773890E+04 6.73829051E+00-2.02363550E+04 4 71-41-0 C5H12O 1-Pentanol C5H11OH SIGMA=1 STATWT=1 IA=5.3233 IB=74.0896 IC=76.8101 Ir(CH3)=0.51921 ROSYM=3 V3=1213. Ir(C2H5)=5.18829 ROSYM=1 V(3)=272. cm-1 Ir(OH)=0.14203 ROSYM=1 V(3)=279.7 cm-1 Ir(-CH2OH)=4.71759 ROSYM=1 V(3)=272. cm-1 Nu=3752,3112,3106,3087,3062,3044,3041,3037,3028,3013,2998,2974,1559,1542, 1532,1530,1521,1517,1480,1440,1425,1377,1349,1336,1312.2(2),1250(2),1203,1134, 1078,1075,1042,1007,1000,905,872,783,745,496,363,314,284,249 HF298=-297.282 +/-8. kJ REF=Elke Goos G3B3 {HF298=-298.+/-6 kJ REF=Webbook 2010} Max Lst Sq Error Cp @ 200 K 0.68%. C5H11OH 1-penta T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1 1.08888554E+01 3.45003280E-02-1.24315851E-05 2.00520454E-09-1.19824761E-13 2 -4.19620002E+04-2.66711370E+01 9.09522024E+00-1.66418115E-02 1.66431069E-04 3 -2.01946466E-07 7.79049657E-11-3.88352207E+04-4.09263982E+00-3.57550538E+04 4 6032-29-7 C5H12O 2-Pentanol CH3CH(OH)C3H7 SIGMA=1 STATWT=1 IA=11.5860 IB=48.7078 IC=55.934 [Ir(CH3)=0.15 ROSYM=3 V(3)=1000. cm-1 est]x2 Ir(OH)=0.1281 ROSYM=1 V(3)=1300. cm-1 est Ir(C3H7)=2.22 ROSYM=1 V(3)=450. cm-1 est Nu=3744,3123, 3111,3109,3102,3088,3065,3040(2),3031,3025,2964,1540,1531,1528,1524.6(2),1505, 1452,1442,1435,1416,1391,1348,1322,1313,1258,1177,1173,1104,1078,1052,1023,972, 906,880,846,756,489,480,379,331,(299,254,249 OH and 2CH3 rot),175,(116 propyl rot),92.11 HF298=-75.690+/-2 kcal REF=Burcat G3B3 {HF298=-313.8+/-1.1 kJ REF=Connet JCS A (1970),1284} Max Lst Sq Error Cp @ 6000 K 0.56%. C5H12O 2-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1 1.26198876E+01 3.25278272E-02-1.15073167E-05 1.83587804E-09-1.08985348E-13 2 -4.45846249E+04-3.78837642E+01 6.20850066E+00 1.52627742E-02 8.67166177E-05 3 -1.22300128E-07 4.94795262E-11-4.11657237E+04 3.53915467E+00-3.80884694E+04 4 584-02-1 C5H12O 3-Pentanol C2H5CH(OH)C2H5 SIGMA=2 STATWT=1 IA=11.3354 IB=44.6951 IC=51.401 [Ir(CH3)=0.515 ROSYM=3 V(3)=1000. cm-1 est]x2 Ir(OH)=0.1281 ROSYM=1 V(3)=1300. cm-1 est Ir(C2H5)=5.218 ROSYM=1 V(3)=450. cm-1 Nu=3760, 3140,3116,3109,3104,3079,3070,3048,3042,3039,3034,2955,1543,1540,1528(2),1512, 1502,1455,1437,1433,1416,1391,1345,1328,1301,1271,1179,1167,1100.5,1067,1040(2), 982,935,869,784,777.5,497,478,396,313,(303,240,217 OH and 2 CH3 rot),189,108, (92.23 C2H5 rot) HF298=-75.640+/-2 kcal REF=Burcat G3B3 {HF298=-318.6+/-1.5 kJ REF=Chao & Rossini J Chem Eng Data 10,(1965),374} Max Lst Sq Error Cp @ 6000 K 0.58%. C5H12O 3-Pentanol T07/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1 1.26091685E+01 3.26207616E-02-1.16270697E-05 1.86448342E-09-1.11025046E-13 2 -4.45607645E+04-3.84260763E+01 6.11574313E+00 1.59037248E-02 8.52786912E-05 3 -1.20946291E-07 4.90044510E-11-4.11311426E+04 3.35112918E+00-3.80633086E+04 4 123-51-3 C5H12O 3-Methyl-1-Butanol CH3CH(CH3)CH2CH2OH SIGMA=1 STATWT=1 IA=14.0175 IB=45.4890 IC=50.7800 [Ir(CH3)=0.52005 ROSYM=3 V(3)=1213. cm-1]x2 Ir(OH)=0.14184 ROSYM=1 V(3)=279.7 cm-1 Ir(-CH2OH)=4.91008 ROSYM=1 V(3)=271. cm-1 Nu=3751,3108(3),3102,3082,3046,3040(2)3016(2),2992,1559,1539(2),1528, 1518(2),1480,1451,1432,1393,1387,1355,1335,1261,1258,1216,1189,1137,1072,1012, 1005,975,960,940,803,800,559,405,368,326,289,249 HF298=-298.424+/-8. kJ REF=Elke Goos G3B3 {HF298=-301.3+/-1.5 kJ REF=Cox & Pilcher 1970.} Max lst Sq Error Cp @ 6000 K 0.59%. C5H12O 3-methyl T06/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1 1.19634306E+01 3.32943751E-02-1.18859394E-05 1.90780026E-09-1.13675697E-13 2 -4.22993345E+04-3.49300433E+01 6.97834632E+00 3.81122247E-03 1.17482680E-04 3 -1.54325668E-07 6.12194102E-11-3.89037972E+04 1.04909290E+00-3.58919287E+04 4 625-44-5 C5H12O(L) t-C4H9-O-CH3 Tertiary butyl-methyl ether LIQUID calculated from thermal measurements. REF=TRC 1983 HF298=-313.6 kJ C5H12O tC4H9OCH3 T08/00C 5.H 12.O 1. 0.L 200.000 310.000 A 88.14968 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.81730017E+01-1.70292004E-02 1.27817452E-04 3 -5.81277666E-08-4.62085850E-11-4.33711851E+04-7.15912586E+01-3.77171956E+04 4 625-44-5 C5H12O t-C4H9-O-CH3 Tertiary butyl-methyl ether SIGMA=1 IA=20.675347 IB=30.958288 IC=30.991722 3x(Ir=0.47 V3=1000 cm-1 ROSYM=3) Ir(CH3)=0.515 ROSYM=3 V(3)=300. cm-1 Nu=[3089](2),3006,3003(2),3000,[2986,2945],2940,2935, [2837,2730],1492,1483,[1475],1472,1461,1459,1457,1443(2),1391,[1372],1365,1249, [1205],1198,1172,1143,[1093,1021],1007,930,892,[855],831,[724],488,440,394,350, 324,275.9,272.7 REF= NIST 2000, Webbook, IR in parenthesis and Gaussian 98 B3LYP/6-31G* calc of Jan 1999. HF298=288.273+/-8. kJ REF=Burcat G3B3 {HF298=-283.2 kJ REF=TRC-83; HF298=-293.8 kJ REF=NIST 94; HF298=-283.7+/-0.8 kJ REF=Pedly & Rylance 1977} Max Lst Sq Error Cp @ 1300 K 0.59% C5H12O MTBE T11/10C 5.H 12.O 1. 0.G 200.000 6000.000 B 88.14818 1 1.34771015E+01 3.23561794E-02-1.15860180E-05 1.86586396E-09-1.11493093E-13 2 -4.14118700E+04-4.59085571E+01 4.65588001E+00 3.30754356E-02 4.06415266E-05 3 -7.36683177E-08 3.12971093E-11-3.77576332E+04 5.51916362E+00-3.46711251E+04 4 74-80-6 C5H12O2 n-Pentyl-Hydroxyperoxide C5H11-O-OH SIGMA=1 STATWT=1 IA=6.0370 IB=113.7123 IC=116.892 Ir(CH3)=0.515 ROSYM=3 V(3)=1399. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=258 cm-1 Ir(C3H7)=1.835 ROSYM=1 V(3)=258. cm-1 Ir(OH)=0.1281 ROSYM=1 V(3)=30.4 cm-1 Nu=3696,3113,3108,3095,3066,3058,3047,3043(2),3030.5, 3020,3011,1560,1543,1532,1529,1522,1518,1442,1432,1420,1387,1366,1351,1335,1301, 1289,1247,1207,1158,1072,1067,1054,1022,1003,935,902,877,786,746,515,437,307, 263,245,194,150.7 HF298=-53.52+/-2. kcal REF=Burcat G3B3 {HF298=-54.97 kcal REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.64% C5H12O2 n-Pentyl T03/10C 5.H 12.O 2. 0.G 200.000 6000.000 B 104.14758 1 1.34251572E+01 3.47985687E-02-1.24002413E-05 1.98587399E-09-1.18186879E-13 2 -3.40589702E+04-4.03139803E+01 9.50611619E+00-1.10681064E-02 1.64251643E-04 3 -2.05201254E-07 8.02027731E-11-3.03579630E+04-6.71933485E+00-2.69321560E+04 4 44387-70-4 C5H13O+ Oxonium DiethylMethyl SIGMA=2 STATWT=1 IA=20.8679 IB=30.65559 IC=42.9658 [Ir(CH3)=0.52354 ROSYM=3 V(3)=1254. cm-1]x2 Ir(CH3)=0.52354 ROSYM=3 V(3)=380. cm-1 Nu=3226,3211(2),3188,3160,3154,3147,3142,3135,3117, 3105,3073.4(2),1540,1533,1525,1521(2),1510,1506,1503,1490,1446(2),1418,1403, 1343,1319,1238,1219,1186,1151,1116,1113,990,982,937,826,815,791,654,458,437,391, 302,273,245,209 HF298=455.722+/-8. kJ (thermal electron) REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.60%. C5H13O+ CH3O(C2H5)T11/14C 5.H 13.O 1.E -1.G 298.150 6000.000 B 89.15557 1 1.23036206E+01 3.57854312E-02-1.26513322E-05 2.02012270E-09-1.19998347E-13 2 4.82194810E+04-4.14071543E+01 2.26691809E+00 4.31421706E-02 2.28259869E-05 3 -5.39722310E-08 2.30749993E-11 5.21111296E+04 1.56938999E+01 5.48104458E+04 4 24331-09-7 C5N4 MethaneTetraCarboNitrile C(CN)4 SIGMA=12 STATWT=1 A=B=C=0.051 cm-1 Nu=2391,2382(3),1072(2),583,567(2),552(3),344(3),147(3),111(2) REF=CCCBDB NIST Comparrison Calculations G3B3 HF298=672.80+/-9.20 kJ REF=Barnes & Mortimer JCT 5,(1973),371 HF298(c)=611.6+/-1.8 kJ REF=Barnes & Mortimer ibid. Max Lst Sq Error Cp @ 1300 K ).42%. C5N4 C(CN)4 T 6/14C 5.N 4. 0. 0.G 200.000 6000.000 B 116.08046 1 1.57040447E+01 8.72410622E-03-3.24110708E-06 5.34885327E-10-3.25079730E-14 2 7.53030080E+04-5.01455066E+01 2.47251177E+00 6.93757892E-02-1.19038133E-04 3 1.03964158E-07-3.50849046E-11 7.79608693E+04 1.27881896E+01 8.09187793E+04 4 129066-00-8 C6 linear biradical singlet SIGMA=2 STATWT=1 B0=0.0480156 Nu=2196,2052,1751, 1238,767,672,601,476,402,252,222,116.8,104 REF=Burcat G3B3 calc HF0=290.65+/-2 kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 Max Lst Sq Error Cp @ 1300 K 0.46%. C6 linear biradi T04/09C 6. 0. 0. 0.G 200.000 6000.000 B 72.06420 1 1.06841281E+01 5.62944075E-03-2.13152905E-06 3.56133777E-10-2.18273469E-14 2 1.43741693E+05-2.87959136E+01 3.06949687E+00 3.71386246E-02-5.95698852E-05 3 5.15924485E-08-1.77143386E-11 1.45477274E+05 8.35844575E+00 1.47610437E+05 4 129066-00-8 C6 linear triplet SIGMA=2 STATWT=3. B0=0.048479 Nu=2061,1694,637,1960,1197, 665(2),246(2),434(2),90(2) REF=Van-Orden & Saykally Chem REV 98,(1998),2313 HF0=304.14+/-2 kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 {HF298=314. HF0=311.26 +/-5 kcal REF=Van-Orden & Saykally Chem REV 98,(1998), 2313} Max Lst Sq Error Cp @ 1300 K 0.46% C6 linear triplet T04/09C 6. 0. 0. 0.G 200.000 6000.000 B 72.06420 1 1.09690747E+01 5.40080233E-03-2.05587055E-06 3.44673440E-10-2.11743818E-14 2 1.50456691E+05-2.89517984E+01 3.01754669E+00 3.79181685E-02-6.06833596E-05 3 5.23078196E-08-1.79226696E-11 1.52281545E+05 9.92611478E+00 1.54425345E+05 4 118-74-1 C6CL6 HEXACHLOROBENZENE SIGMA=12 STATWT=1 IA=183.3854 IB=183.4203 IC=366.8057 Nu=1550(2),1361(2),1272,1222,1094,881(2),703,692(2),631,603(2),392, 371,344(2),324(2),244,227(2),221(2),169,92.59,66.45(2) HF298=-10.164+/-2. kcal REF=Elke Goos DLR G3B3ioniz calc {HF298=-10.7 kcal REF=Platonov & Simulin RJPC 57,(1983),840; HF298=-9.5 kcal REF=NIST 94; HF298=-8.10 kcal STULL WESTRUM & SINKE 1969 HF298=-11.5 kcal REF=Wang & Pilling JPC 2008 G3Xioniz} Max Lst Sq Error Cp @ 1300 K 0.39% C6Cl6 Hexachloro T 1/08C 6.CL 6. 0. 0.G 200.000 6000.000 B 284.78040 1 2.55228003E+01 8.59999925E-03-3.34909283E-06 5.69712135E-10-3.53459693E-14 2 -1.44207496E+04-9.81782282E+01 3.81595588E+00 8.54917360E-02-1.15028827E-04 3 7.95785528E-08-2.25493448E-11-9.18260595E+03 1.00076905E+01-5.11469419E+03 4 34346-16-2 C6D5 PHENYL-D5 RAD SIGMA=2 STATWT=2 IA=33.7696 IB=17.9469 IC=15.8227 NU=2293,943,1037,497,2292,969,827,601,1286,824,662(2),2287,1335(2),814,2265(2), 1552(2),867(2),577(2),795,352(2) REF=BURCAT,ZELEZNIK & MCBRIDE NASA TM 83800 1985 HF298=315.7 kJ. HF0=327.5 kJ. MAX LST SQ ERROR CP @ 1300 K 0.65 % . C6D5,phenyl g 1/01C 6.D 5. 0. 0.G 200.000 6000.000 B 82.13471 1 1.42048142E+01 1.62416818E-02-6.14709484E-06 1.02680905E-09-6.29242933E-14 2 3.15140960E+04-5.29078812E+01-2.42438172E+00 5.49431516E-02-2.56858433E-05 3 -1.26752764E-08 1.11056357E-11 3.64972825E+04 3.48056612E+01 3.79697661E+04 4 1076-43-3 C6D6 BENZENE-D6 IA=35.71 IB=IC=17.85 SIGMA=12 NU=2293,943,1037,497, 2292,969,827,601,1286,824,662(2),2287(2),1335(2),814(2),2265(2),1552(2),867(2), 577(2),795(2),352(2) REF=SHIMANOUCHI HF298=58.18 kJ REF=BURCAT, ZELEZNIK & McBRIDE NASA TM 83800 1985. MAX LST SQ ERROR CP @ 1300 K 0.66 %. C6D6 g 1/01C 6.D 6. 0. 0.G 200.000 6000.000 84.14881 1 1.50193819E+01 1.83076516E-02-6.91803026E-06 1.15439700E-09-7.06932850E-14 2 5.68508041E+01-6.06326386E+01-3.34953012E+00 6.11862705E-02-2.85161854E-05 3 -1.44495003E-08 1.26216522E-11 5.54834364E+03 3.62039818E+01 6.99468495E+03 4 392-56-3 C6F6 HEXAFLUOROBENZENE SIGMA=12 IA=IB=79.9862 IC=159.979 NU=1660(2),1534(2), 1498,1327,1156(2),1077,992(2),765,623(2),602,572,546,431(2),389.5(2),304(2), 262.2,256.6(2),218,181,135.7(2) REF=Melius Database Q9X HF298=-231.506+/-2. kcal {HF298=-228.64 kcal REF=STULL WESTRUM & SINKE 1969} Max Lst Sq Error Cp @ 1300 K 0.48% C6F6 T11/10C 6.F 6. 0. 0.G 200.000 6000.000 B 186.05462 1 2.33186742E+01 1.07562151E-02-4.17042400E-06 7.07440209E-10-4.38073075E-14 2 -1.25373702E+05-9.30675496E+01 1.97961036E+00 8.21822366E-02-1.03022717E-04 3 6.88552512E-08-1.94262830E-11-1.19957342E+05 1.44672881E+01-1.16497677E+05 4 355-42-0 C6F14 PERFLUOROHEXANE (FC-5-1-14) SIGMA=18 CALCULATED and EXTRAPOLATED USING NIST 94 AND BOZZELLI & RITTER'S PROGRAM. HF298=-704.87 KCAL Max Lst Sq Error Cp @ 1000 K 0.07%. C6F14 FC 51-14 T12/94C 6F 14 0 0G 298.150 5000.000 E 338.04364 1 0.44067386E+02 0.12770763E-01-0.53399367E-05 0.95791650E-09-0.61923975E-13 2 -0.37074786E+06-0.18473799E+03-0.14298519E+02 0.24055087E+00-0.34353654E-03 3 0.22553364E-06-0.55889775E-10-0.35851817E+06 0.98855981E+02-0.35470535E+06 4 88053-50-3 C6H RAD STATWT=2 IB=60.324 NU=3321,2214,2120,2044,1131,619,624(2),515(2), 408(2),274(2),109(2) REF= BAUER & DUFF and BURCAT (unpub). HF298=1000.+/-25. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53 {HF298=248.0 kcal REF= Kiefer, Sidhu, Kern, Xie, Chen, Harding Comb. Sci. Techn. 82, (1992),101.} Max Lst Sq Error Cp @ 1300 K 0.41% C6H T11/07C 6.H 1. 0. 0.G 200.000 6000.000 C 73.07214 1 1.16156848E+01 7.15667038E-03-2.60557304E-06 4.24485063E-10-2.55749647E-14 2 1.16137629E+05-3.23417577E+01 9.05835416E-01 6.07760651E-02-1.12133809E-04 3 1.02799034E-07-3.57814333E-11 1.18104727E+05 1.75980990E+01 1.20271670E+05 4 608-93-5 C6HCl5 PentaChloroBenzen SIGMA=2 STATWT=1 IA=121.6307 IB=181.8590 IC=303.4897 Nu=3250,1595,1569,1430,1358,1289,1202.2(2),1080,875.5(2),822,699,677,606,564, 560,537,380,347.5(2),321,273,231,220,214,200,146,81.78,68.62 HF298=-36.3+/-3.7 kJ REF=Dorofeeva et al Struct Chem 22,(2011),1303 {HF298=-31.59 kJ REF=Burcat G3B3; HF298=-36. kJ REF=WANG, Pilling et al JPC 112,(2008),1832 G3X atomiz; HF298=-40+/-8.7 kJ Platonov Simulin Rozenberg Russ JPC 59,(1985),814.} Max Lst Sq Error Cp @ 1300 K 0.41%. C6HCl5 pentachlo T 5/12C 6.H 1.CL 5. 0.G 200.000 6000.000 250.33564 1 2.30430396E+01 1.06114134E-02-4.02524943E-06 6.73772104E-10-4.13606119E-14 2 -1.30216102E+04-8.60266902E+01 3.09763746E+00 7.59244428E-02-8.84095852E-05 3 5.21154774E-08-1.24663574E-11-7.98003787E+03 1.45894192E+01-4.36586161E+03 4 3161-99-7 C6H2 HEXATRIYNE STATWT=1. SIGMA=2. IB=63.5805 NU=3313,2201,2019,625,3328, 2125,1115,625(2),491(2),258(2),622(2),433(2),105(2) Ref=Bjarnov, Christiansen & Nielsen Spectrochim Acta 20A (1974), 1255. HF298=167.5 KCAL REF= Kiefer, Sidhu, Kern, Xie, Chen, Harding 1992 {HF0=168.6 kcal REF=Bauer & Duff JCP 36,(1962), 1754; HF298=160.1 kcal REF=Dorofeeva & Gurvich Thermochim Acta 178,(1991),273} Max Lst Sq Error @ 1300 K 0.38% C6H2 T 8/10C 6.H 2. 0. 0.G 200.000 6000.000 B 74.08008 1 1.25237986E+01 8.78597449E-03-3.13663802E-06 5.04347263E-10-3.01110703E-14 2 7.97838798E+04-3.88501187E+01-5.94408010E-01 7.46613698E-02-1.35848115E-04 3 1.22198283E-07-4.17697584E-11 8.21259933E+04 2.21178523E+01 8.42887915E+04 4 63520-46-7 C6H2Cl3O* 2,4,6 Tri-Chloro-Phenoxy Radical SIGMA=2 STATWT=2 IA=100.4975 IB=114.5959 IC=215.0933 NU=3241,3240,1595,1539,1474,1427,1369,1275, 1182,1135,1080,883,883,864,805,754,747,603,562,484,425,377,375,334,304,197, 193,192,135,85 HF298=-27.48 kJ HF0=-20.29 kJ REF=Janoschek G3MP2B3 J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.44% C6H2CL3O RADICAL T 6/03C 6.H 2.O 1.CL 3.G 200.000 6000.000 B 196.43758 1 2.02798797E+01 1.29194844E-02-4.81871155E-06 7.97954205E-10-4.86299607E-14 2 -1.12907568E+04-7.45021576E+01 2.39930652E+00 6.22028801E-02-4.88719347E-05 3 1.03520477E-08 3.04767726E-12-6.37525850E+03 1.77969078E+01-3.30506548E+03 4 591755-75-8 C6H2CL3O 2,4,6-Trichlorophenol-3-yl Radical STATWT=2 SIGMA=1 IA=211.8900 IB=255.2599 IC=467.1499 IR= Ir=0.1424 ROSYM=1 V(3)=1116.8 cm-1 NU=3692, 3230,1641,1575,1482,1391,1367,1303,1206,1173,1100,869,847,792,734,697,579,562, 506,427,413,375,372,330,294,216,192,177,134. HF298=101.51 kJ HF0=107.37 kJ REF=Janoschek G3MP2B3 calc. J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.41%. C6HCL3OH TCP-3-yl T 6/03C 6.H 2.O 1.CL 3.G 200.000 6000.000 B 196.43758 1 2.07200382E+01 1.18233128E-02-4.36636375E-06 7.18769650E-10-4.36384388E-14 2 4.25092666E+03-7.50784561E+01 3.12110317E-01 8.16782350E-02-9.99655571E-05 3 6.30326984E-08-1.62053682E-11 9.25165496E+03 2.71083126E+01 1.22087772E+04 4 591755-76-9 C6H2Cl3O3 2,4,6-Tri-ChloroBiCyclo-2,5-Hexadiene-1,4 Peroxy-1-Phenoxy Radical Symetric SIGMA=1 STATWT=2 IA=110.4572 IB=142.0755 IC=207.5354 NU=3258,3257, 1684,1662,1279,1223,1194,1158,1072,994,920,918,856,844,809,785,765,749,663, 594,541,530,510,469,424,411,392,344,340,250,244,226,176,175,136,79 HF298=30.7 kJ HF0=142.99 kJ REF=Janoschek G3MP2B3 J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.39%. C6H2Cl3O3 Sym BiCyT07/03C 6.H 2.CL 3.O 3.G 200.000 6000.000 B 228.43638 1 2.61260505E+01 1.31211452E-02-4.90861350E-06 8.14544010E-10-4.97157498E-14 2 5.82258664E+03-1.04714077E+02-1.20971521E+00 1.06353628E-01-1.27674801E-04 3 7.40376577E-08-1.64033592E-11 1.24291237E+04 3.19460204E+01 1.58061028E+04 4 591755-77-0 C6H2Cl3O3 2,4,6-Tri-ChloroBiCyclo-2-Hexene-1-One-4,6-Peroxy-5-yl Radical SIGMA=1 STATWT=2 IA=118.3628 IB=131.9052 IC=224.3314 Nu=3284,3235,1844,1630, 1324,1292,1183,1130,1094,1052,1027,939,889,875,870,836,802,774,750,684,612,496, 490,420,388,381,363,335,302,285,238,202,175,159,134,70 HF298=28.95 kJ HF0=40.41 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.39%. C6H2Cl3O3 BiCy T07/03C 6.H 2.CL 3.O 3.G 200.000 6000.000 B 228.43638 1 2.54863454E+01 1.37336374E-02-5.13874263E-06 8.52778911E-10-5.20494616E-14 2 -6.36349755E+03-1.00915829E+02 8.25960455E-01 8.97046703E-02-8.89846443E-05 3 3.66349413E-08-3.29895819E-12-3.61540530E+01 2.42683330E+01 3.48186484E+03 4 634-66-2 C6H2CL4 1,2,3,4-TetraChloroBenzen SIGMA=2 STATWT=1 IA=73.4238 IB=155.5229 IC=228.9467 Nu=3239,3226,1609,1596,1464,1389,1300,1205,1193,1162,1070,952,835, 820,776,707,607,566,520,509,488,353,334,307,246,226,213.6,210,97.35,81.28 HF298=-13.07 kJ REF=Burcat G3B3 calc {HF298=-16.9 kJ REF=Wang, Pilling et al JPC A 112,(2008),1832 G3X atomiz; HF298=-25.4 kJ REF=Platonov & Simulin Russ JPC 59,(1985),179; HF298=-8.4 kJ REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.44%. 1,2,3,4-C6H2Cl4 T 4/07C 6.H 2.CL 4. 0.G 200.000 6000.000 B 215.89088 1 2.05617414E+01 1.26407744E-02-4.71167628E-06 7.79899374E-10-4.75159403E-14 2 -9.58784533E+03-7.59019463E+01 2.30087256E+00 6.63434601E-02-6.11120708E-05 3 2.36354809E-08-1.94451975E-12-4.71268241E+03 1.75929024E+01-1.57204886E+03 4 634-90-2 C6H2CL4 1,2,3,5-TetraChloroBenzen SIGMA=2 STATWT=1 IA=100.5919 IB=145.0987 IC=245.6906 Nu=3248(2),1612,1594,1450,1413,1306,1225,1187,1149,1052,880,869, 836,810,691,596,565.6,528.5(2),439,377,327.5,317,218,205.3(2),190,140,75.4 HF298=-18.46 kJ REF=Burcat G3B3 {HF298=-22.3 kJ G3X atomiz to -14.3 G3X Isod REF=Wang, Pilling et al JPC A 112,(2008),1832; HF298=-34.9 kJ REF=Platonov & Simulin Russ JPC 59,(1985),179; HF298=-17.6 kJ REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.43%. 1,2,3,5-C6H2Cl4 T 6/07C 6.H 2.CL 4. 0.G 200.000 6000.000 B 215.89088 1 2.05886316E+01 1.26007729E-02-4.69359605E-06 7.76582905E-10-4.73009453E-14 2 -1.02361826E+04-7.58386709E+01 2.48196200E+00 6.55632797E-02-5.95894174E-05 3 2.22036146E-08-1.43434855E-12-5.39150770E+03 1.69275934E+01-2.22069515E+03 4 118903-55-2 C6H2N3O6 2,4,6 Tri Nitro-1-Phenyl Radical C6H2(NO2)3 SIGMA=2 STATWT=2 IA=142.8605 IB=143.8602 IC=286.7183 {Ir(NO2)=5.96 ROSYM=2 V(3)=300. cm-1}x3 Nu=3257.6(2),1683,1671,1656,1638,1599,1447,1422,1406,1392,1389,1384,1215,1178, 1083,992.5,965(2),937,928.5,832,768,753,733,641,634,532,520,492,463,371,353,325, 283,213,198,144,128,108 REF=Burcat B3LYP/6-31G(d) HF298=68.5+/-3.? kcal REF=NIST 94 {HF298=70.45 kcal REF=Pitz Database THERM 2004} Max Lst Sq Error Cp @ 1300 K 0.56%. C6H2N3O6 Tri Ni T 4/13C 6.H 2.N 3.O 6.G 200.000 6000.000 B 212.09670 1 2.65410364E+01 2.02894033E-02-7.90678726E-06 1.33889934E-09-8.26478174E-14 2 2.34475980E+04-1.02701535E+02 5.91293070E+00 5.21861527E-02 2.09488087E-05 3 -7.46571597E-08 3.57891715E-11 3.03334479E+04 9.83188859E+00 3.44703416E+04 4 14481-44-8 C6H2N3O7 2,4,6-tri Nitro-1-Phenoxy Radical C6H2(NO2)3O* SIGMA=2 STATWT=2 IA=154.6332 IB=158.8810 IC=299.3151 [Ir(NO2)=5.96 ROSYM=2 V3=280. cm-1]x3 Nu=3259(2),1653.5(2),1647,1609,1516,1506,1430,1403,1398,1384,1376,1322,1185, 1168,1079,953,949,937,920,837,824,803,763,745,739,705,684,599,542,535,516,429, 366,338(2),312,283,269,166,151(2),111,72.66 REF=Burcat B3LYP/6-31G(d) HF298=1.25 kJ REF=NIST 94 {HF298=7.699 kJ REF=Pitz & Westbrook Proc. Comb. Inst 31,(2007),2343 THERM} Max Lst Sq Error Cp @ 1300 K O.55%. C6H2N3O7 2,4,6-t T 7/14C 6.H 2.N 3.O 7.G 200.000 6000.000 B 228.09610 1 2.89076612E+01 2.09456733E-02-8.16548676E-06 1.38324307E-09-8.54130498E-14 2 -1.17315127E+04-1.13882338E+02 6.26903590E+00 5.96543957E-02 1.15226649E-05 3 -6.87484748E-08 3.42880560E-11-4.35173020E+03 8.73081890E+00 1.50965000E+02 4 849427-41-4 C6H3 CH2=C=C=C=C=CH* SIGMA=1 STATWT=2 IA=0.2871 IB=65.8709 IC=66.1580 Nu=3488,3178,3113,2110,2013,1855,1474.6,1202,1004,869,703,642.5,621,575,552, 438.5,401,291,224,117,106 HF298=173.296+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.43% C6H3 CH2=C=C=C=C=CT10/11C 6.H 3. 0. 0.G 200.000 6000.000 B 75.08802 1 1.20132339E+01 1.14461128E-02-4.08884040E-06 6.57753914E-10-3.92832116E-14 2 8.25892145E+04-3.35118700E+01 1.50089155E+00 5.45901804E-02-7.88221454E-05 3 6.27969099E-08-2.00768594E-11 8.49133510E+04 1.76237455E+01 8.72054353E+04 4 182180-13-8 C6H3 RAD CH2=C*-CC-CCH STATWT=2. SIGMA=1. IA=.2869 IB=65.8730 IC=66.1600 NU=3488,3179,3114,2110.5,2013,1855,1474.5,1202,1004,869,704,642,623,575,552,439, 400,291,224,117,106 HF298=173.3+/-2. kcal REF=Burcat G3B3 {HF0=158.3 kcal HF298=163. kcal REF=DUFF & BAUER Los Alamos Rept 2556 (1965)} MAX LST SQ ERROR CP @ 1300K 0.43% C6H3 CH2=C*-CC-CCHT10/11C 6.H 3. 0. 0.G 200.000 6000.000 B 75.08802 1 1.20117779E+01 1.14467402E-02-4.08891487E-06 6.57750013E-10-3.92823272E-14 2 8.25914713E+04-3.35052212E+01 1.50505119E+00 5.45394069E-02-7.86796301E-05 3 6.26392969E-08-2.00160540E-11 8.49154040E+04 1.76090439E+01 8.72074482E+04 4 182180-09-2 o-C6H3 1,2-Benzyne-3-yl Radical SIGMA=1 STATWT=2 IA=12.1510 IB=13.2660 Ic=25.41705 Nu=3213,3207,3184,1565,1540,1438,1432,1318,1186,1129,1128,1033, 948,872,838,769,568,553,476,443,398 HF298=728.91 kJ HF0=733.879 kJ REF=Burcat G3B3 calc. {HF298=468.6 kJ REF=Xu,Wang et al 6th Internat Conf Chem Kinet NIST 2005, p56 C6H3a config} Max Lst Sq Error Cp @ 1300 K 0.52% o-C6H3 Radical Cy A02/05C 6.H 3. 0. 0.G 200.000 6000.000 B 75.08802 1 1.07791236E+01 1.29752918E-02-4.74348788E-06 7.75171464E-10-4.68121821E-14 2 8.28078760E+04-3.23817342E+01 8.25343066E-01 2.54304386E-02 2.14951562E-05 3 -5.23692607E-08 2.43576096E-11 8.61930921E+04 2.24157823E+01 8.76673882E+04 4 87-61-6 1,2,3-C6H3CL3 1,2,3-TriChloroBenzen SIGMA=2 STATWT=1 IA=56.4618 IB=100.6641 IC=157.1259 Nu=3235,3230,3210,1622,1616,1476,1450,1314,1231,1185,1178,1112, 1051,975,904,790,786,744,702,532,517,509,490,405,348,251,215.4,209,205,85.12 HF298=+6.71 kJ REF=Burcat G3B3 calc {HF298=3.8 kJ G3X atomiz to 10.7 G3X isod. REF=Wang, Pilling et al JPC A, 112,(2008),1832; HF298=8.2+/-1.8 kJ REF=Yan, Gu er al Huaxue Xueban 45,(1987),1184; HF298=3.78 kJ REF=Platonov Simulin Russ JPC 57,(1983),840; HF298=12.13 kJ REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.46%. 1,2,3,C6H3Cl3 1, T 4/07C 6.H 3.CL 3. 0.G 200.000 6000.000 B 181.44612 1 1.80718733E+01 1.46800438E-02-5.40217135E-06 8.86735966E-10-5.37158454E-14 2 -6.56863642E+03-6.57403624E+01 1.70751857E+00 5.52756612E-02-3.01609266E-05 3 -8.60677709E-09 9.96728980E-12-1.87999483E+03 1.97436085E+01 8.07159532E+02 4 108-70-3 1.3.5-C6H3Cl3 1,3,5-trichlorobenzen SIGMA=6 STATWT=1 IA=98.6584 IB=98.6691 IC=197.3275 Nu=3251,3249(2),1619(2),1455(2),1340,1277,1160,1130(2),1110,879(2), 861,807(2),669,537(2),446,431(2),375,206.5(2),188.7(2),135.7 HF298=-4.31 kJ HF0=+5.25 kJ REF=Burcat G3B3 calc {HF298=-3.5+/-1.4 kJ REF=Yan et al Huaxue Xuebao 45,(1987),1184; HF298=1.9 kJ REF=Pedley Naylor & Kirby 1986; HF298=-13.36 kJ REF=Platonov & Simulin Russ JPC 57,(1983),840; Russ JPC 59, (1985),179; HF298=-6.9 kJ G3X atomiz to -0.4 kJ G3X isod. REF= Wang & Pilling JPC A 112,(2008),1832} Max Lst Sq Error Cp @ 1300 K 0.46%. 1,3,5-C6H3Cl3 1, T 1/06C 6.H 3.CL 3. 0.G 200.000 6000.000 B 181.44612 1 1.80693168E+01 1.46522335E-02-5.38533232E-06 8.83290829E-10-5.34797521E-14 2 -7.88262280E+03-6.64549018E+01 2.11210520E+00 5.31699562E-02-2.59994346E-05 3 -1.23290827E-08 1.12124850E-11-3.26300467E+03 1.71505728E+01-5.18816382E+02 4 88-06-2 C6H3Cl3O 2,4,6,Tri-Chloro-Phenol SIGMA=2 IA=98.8686 IB=118.4291 IC=217.2977 Ir=0.14239 ROSYM=1 V(3)=1116.8 cm-1 Nu=3857,3569,3095,1724,1713, 1572,1468,1397,1321,1261,1223,1168,1109,1076,1067,918,847,809,733,564,[571,508, 433,417,383,374,350,301,213,198,188,141] REF=NIST Webbook 2000 IR data +B3LYP/6-31G(d) calculation. HF298=-189.07 kJ HF0=-176.92 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 {HF298=-34.28 kcal REF=W.Shaub Thermochimica Acta 58,(1982),11} Max Lst Sq Error Cp @ 1300 K 0.43%. TRICHLOROPHENOL T 6/03C 6.H 3.O 1.CL 3.G 200.000 6000.000 B 197.44552 1 2.00548095E+01 1.48689736E-02-5.41339688E-06 8.82942340E-10-5.32711832E-14 2 -3.07414767E+04-7.38666469E+01 1.04736140E+00 7.13669355E-02-6.63730092E-05 3 2.75555456E-08-3.25677598E-12-2.56905886E+04 2.33240058E+01-2.27397646E+04 4 N/A C6H3Cl3O 1,3,5-trichloro-hexa-triene-6-one CHCl=CH-CCL=CH-CCl=C=O SIGMA=1 STATWT=1 Very Rough Estimation by THERGAS 298-1000 K Extrapolated to 3000 using Wilhoit's polynomials. HF298=-4.74 kcal C6H3Cl3O linear S03/01C 6.H 3.CL 3.O 1.G 298.150 3000.000 F 197.44732 1 6.44233770E+00 5.41042263E-02-2.06267600E-05 3.49123249E-09-2.24394761E-13 2 -7.07280084E+03 2.19999991E+00 5.90519827E+00 5.06643694E-02-1.50612584E-05 3 2.45538664E-09-9.38609447E-13-6.26909577E+03 7.09136936E+00-2.38524700E+03 4 591755-78-1 C6H3Cl3O2 Cyclo-2,4,6 tri-chloro-3,5-hexadiene-1-quinone-2-ol cy/CO-CCl(OH)-CH=CCl-CH=CCl-/ SIGMA=1 STATWT=1 IA=108.7606 IB=133.0775 Ic=202.6839 Ir(OH)=0.1434 V(3)=1213. cm-1 ROSYM=1 NU=3585,3248,3235,1788, 1685,1611,1456,1371,1357,1251,1197,1138,1059,940,922,865,825,787,749,642,606, 579,552,482,410,374,349,343,329,293,247,185,181,153,96 HF298=-266.02 kJ HF0=-263.99 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max lst Sq Error Cp @ 1300 K 0.47% C6H2Cl3OOH Cy T 7/03C 6.H 3.CL 3.O 2.G 200.000 6000.000 B 213.44492 1 2.30154197E+01 1.51042221E-02-5.54122582E-06 9.08005114E-10-5.49482329E-14 2 -4.23211655E+04-8.83191815E+01 8.72968514E-02 9.12361582E-02-1.04155296E-04 3 5.98780411E-08-1.36147269E-11-3.66182071E+04 2.69710455E+01-3.33453204E+04 4 731798-94-0 o-C6H3I 1,2-Benzyne-3-Iodo SIGMA=1 STATWT=1 IA=11.93932 IB=115.32193 IC=127.261238 Nu=3213,3194,3168,2000,1468,1459,1425,1292,1187,1147,1100,1035, 943,881,850,767,667,584,492,442,441,265,212,143.2 REF=Burcat B3LYP/6-311G* HF298=534.7+/-12 kJ REF=Wang et al 6th Int. Conf Chem Kin. NIST 2005 p.56 {HF298=546.01+/-50. kJ REF= PM3 calc.} Max Lst Sq Error Cp @ 1300 K 0.48% o-C6H3I Cy A08/05C 6.H 3.I 1. 0.G 200.000 6000.000 B 201.99249 1 1.33050435E+01 1.34129920E-02-4.90406618E-06 8.01426651E-10-4.83968269E-14 2 5.86748176E+04-4.12260115E+01 1.77626967E+00 3.57073993E-02-1.00289131E-06 3 -3.05265417E-08 1.66127632E-11 6.22557563E+04 2.04443084E+01 6.43110899E+04 4 118903-54-1 C6H3(NO2)2 1,3-DiNitro-5-yl Benzen Radical SIGMA=2 STATWT=2 IA=40.7663 IB=137.762 IC=178.5283 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2 Nu=3280, 3142.5(2),1670,1667,1636,1584.5,1450,1443,1401,1390,1370,1244,1152,1090(2),1007, 959.5,930,917,894.5,844,763.5,733,730.5,656,634,570,515,466,456,405,352,304, 190.4,161,158 REF=Burcat B3LYP/6-31G(d) HF298=72.2 kcal REF=NIST 94 {HF298=73.87 kcal REF=Pitz database Therm 2004} Max Lst Sq Error Cp @ 1300 K 0.56% C6H3N2O4 1,3-Di T 4/13C 6.H 3.N 2.O 4.G 200.000 6000.000 B 167.09910 1 2.12769212E+01 1.96212364E-02-7.48367411E-06 1.25240727E-09-7.67524743E-14 2 2.71907611E+04-7.89563510E+01 3.33144139E+00 4.54140589E-02 2.58178663E-05 3 -7.58727661E-08 3.58995378E-11 3.32253515E+04 1.92773576E+01 3.63322433E+04 4 99-35-4 C6H3(NO2)3 1,3,5-Tri-Nitro-Benzene SYMNO = 6 STATWT = 1 IA = 111.42859 IB = 172.18627 IC = 252.862147 Ir(NO2)=5.96 ROSYM = 2 V(2) = 3.11 kcal NU = 3071,3038,2993,1923,1913,1742,1720,1671,1594,1580,1431,1368,1321,1209,1183, 1121,1113,1018,1000,970,952,939,843,778,751,748,688,680,644,591,568,522,504,448, 393,350,335,323,294,256,251,147,129,87.5,66. REF =BURCAT, TAE Report # 824 1998 HF298=14.9 kcal REF=Pedley, Naylor & Kirby 1986 HF298(sol)=-8.9+/-3 kcal REF=Byrd & Rice JPC A 110,(2006),1005 Max Lst Sq Error Cp @ 1300 K 0.53% TRI-NITRO BENZEN T 5/98C 6.H 3.N 3.O 6.G 200.000 6000.000 C 213.10644 1 2.87195273E+01 2.08056280E-02-8.03680268E-06 1.35348056E-09-8.32405765E-14 2 -3.92148064E+03-1.15710853E+02 2.18818193E+00 1.02515207E-01-1.05642628E-04 3 5.50716150E-08-1.13737832E-11 3.11892525E+03 1.95711122E+01 7.49792832E+03 4 88-89-1 C6H3N3O7 2,4,6-TriNitroPhenol (Picric Acid) SIGMA=2 STATWT=1 IA=149.7947 IB=160.5608 IC=307.1843 Ir(OH)=0.1336 ROSYM=1 V(3)=1212. cm-1 [Ir(NO2)=4.722 ROSYM=2 V(3)=260. cm-1]x3 Nu=3309,3271,3268,1699,1672,1655,1630,1613,1523, 1486,1436,1400,1389,1365,1336,1323.5,1199,1186,1101.5,978,970,956.934,840,837, 792.5,780,758,742.5(2),719.5,707,657,550,543,507,452,408,389,349,345,328,318, 203,189.5,155,127 REF=Burcat B3LYP/6-31G(d) HF298=-139.5 kJ REF=NIST 94 estim HF298(sol)=-217.9 kJ REF=Finch & Smith Thermochim. Acta 69,(1983),375 Max Lst Sq Error Cp @ 1300 K 0.53%. C6H3N3O7 PicricaciT02/12C 6.H 3.N 3.O 7.G 200.000 6000.000 C 229.10404 1 2.84272797E+01 2.36093516E-02-9.05318812E-06 1.51546992E-09-9.27894906E-14 2 -2.86928354E+04-1.14671539E+02 2.61303637E+00 7.71088089E-02-1.51896149E-05 3 -4.85977839E-08 2.84716771E-11-2.07674251E+04 2.27789937E+01-1.67778979E+04 4 462-80-6 C6H4 o-BENZYNE SIGMA=2 STATWT=1 IA=11.9698 IB=14.7194 IC=267.6891 Nu=3220,3216,3194,3178,2026,1503,1487,1440,1329,1286,1173,1117,1088,1008,963, 914,871,844,755,623,596,438,406,396 HF298=110.21 kcal REF=Burcat G3B3 calc {HF298=460.81+/-1.3 kJ REF=ATcT C 2011; HF298=106.6 kcal REF=Xu,Wang et al 6th Internat Conf Chem Kinet NIST 2005,p56; HF298=115. kcal REF=Pollack & Hehre TETRAHEDRON LETT. 21,(1980),2483; HF298=105.1+/-3.2 kcal REF=Squires et al JACS 113,(1991),7414; HF298=124. kcal REF=Bauer's estimate JCP 36,(1962), 1743} Max Lst Sq Error Cp @ 200 K 0.73% 1,2-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1 1.05707063E+01 1.56860613E-02-5.68267148E-06 9.22956737E-10-5.54966417E-14 2 5.04976657E+04-3.32563927E+01 7.21604591E-01 2.47976151E-02 3.16372209E-05 3 -6.53230986E-08 2.96082142E-11 5.39797980E+04 2.16733825E+01 5.54615216E+04 4 100569-88-8 o-C6H4- o-Benzyne anion SIGMA=2 STATWT=2 IA=5.6185 IB=49.2492 IC=54.8677 Nu=3400,2963,2857,2753,1947,1731,1488,1364,1309,1122,1053,983.6,871.5,840,651, 599,538,471,387,313,219,216.5,162,96 REF=Burcat B3LYP/6-31g(d) HF298=400.5 +/-1.4 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 1300 K 0.49%. o-C6H4- T 3/14C 6.H 4.E 1. 0.G 298.150 6000.000 B 76.09651 1 1.29088473E+01 1.36134721E-02-4.93630644E-06 8.01997862E-10-4.82273418E-14 2 4.29553454E+04-3.86777991E+01 2.55791942E+00 4.59513254E-02-4.56158751E-05 3 2.55933658E-08-6.14695204E-12 4.57191058E+04 1.40867005E+01 4.81688037E+04 4 1828-89-3 m-C6H4 1,3-Benzyne SIGMA=2 STATWT=1 IA=9.5976 IB=16.6885 IC=26.2861 Nu=3234,3230,3183,3178,1856,1585,1436,1407,1315,1173,1095,1087,1084,981,914,829, 818,806,765,618,586,570,403,317 HF298=125.165 kcal REF=Burcat G3B3 calc. {HF298=122.0 kcal REF=Xu,Wang et al 6th Internat Conf Chem Kinet NIST 2005,p56; HF298=121.9+/-3.1 kcal REF=Squires et al JACS 113,(1991),7414} Max Lst Sq. Error Cp @ 200 K 0.78% 1,3-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1 1.10822567E+01 1.52050006E-02-5.50413279E-06 8.93543569E-10-5.37122075E-14 2 5.78788327E+04-3.59993464E+01 1.90321135E-01 2.91815358E-02 2.38253207E-05 3 -5.98452144E-08 2.82709926E-11 6.15257646E+04 2.37632933E+01 6.29851140E+04 4 3355-34-8 p-C6H4 1,4-Benzyne SIGMA=4 STATWT=1 IA=12.7346 IB=14.5334 IC=27.2680 Nu=3245,3244,3229,3225,1720,1492,1329,1253,1179,1109,1091,953,897,856,825,739, 722,707,556,494,480,458,292 HF298=137.25 kcal REF=Burcat G3B3 calc {HF298=137.3 kcal REF=Xu,Wang et al 6th Internat Conf Chem Kinet NIST 2005,p56; HF298=137.8+/-2.9 kcal REF=Squires et al JACS 113,(1991),7414} Max Lst Sq. Error Cp @ 200 K 0.62%. 1,4-C6H4 BENZYNE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1 1.18961684E+01 1.43787478E-02-5.18375433E-06 8.39304747E-10-5.03613102E-14 2 6.37981144E+04-4.05006008E+01-5.78996617E-01 3.95315415E-02-1.83312631E-06 3 -3.45973149E-08 1.93580017E-11 6.75574889E+04 2.58067944E+01 6.90664874E+04 4 16668-68-1 C6H4 trans-1,5-HEXADIYNE-3-ENE SIGMA=2 STATWT=1 IA=1.7718 IB=58.0179 IC=59.7897 Nu=3494(2),3181,3174,2229,2206,1662,1333,1307,1055,1041,977,865, 635(2),587,579,547,529,520,381,255,132,125 HF298=523.1 kj HF0=527.03 kJ REF=Burcat G3B3 calc {HF298=125.8 KCAL REF=NIST 91; HF298=129.5 kcal REF=Xu, Wang et al 6th Internat Conf Chem Kinet NIST 2005,p56; HF298=128.6 kcal REF=Roth et al Chem. Ber. 124(1991),2499} Max Lst Sq Error Cp @ 6000 K 0.44% C6H4 1,5- trans A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1 1.22328906E+01 1.36328237E-02-4.80871703E-06 7.66968774E-10-4.55328106E-14 2 5.80208413E+04-3.69903232E+01 2.21633052E-01 5.81529280E-02-7.13934059E-05 3 4.76725943E-08-1.28753162E-11 6.08064933E+04 2.23249817E+01 6.29146636E+04 4 16668-67-0 C6H4 cis-1,5-HEXADIYNE-3-ENE (Z) SIGMA=2 STATWT=1 IA=11.5068 IB=34.0212 IC=45.5280 Nu=3495(2),3185,3169,2228,2209,1650,1437,1258,1049,963,900,782,744, 631,627,618,592,567,449,381,263,236,108 HF298=524.22 kJ HF0=528.6 kJ REF=Burcat G3B3 calc {HF298=123 KCAL REF=NIST 91; HF298=129.49 kcal REF=Roth et al Chem. Ber, 124,(1991),2499} Max Lst Sq Error Cp @ 6000 K 0.42%. 1,5-C6H4 1,5 cis A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1 1.22388926E+01 1.36279082E-02-4.80715345E-06 7.66746640E-10-4.55210640E-14 2 5.81401255E+04-3.70117245E+01-4.36293187E-01 6.12732353E-02-7.68492543E-05 3 5.18458875E-08-1.40527024E-11 6.10383325E+04 2.53964956E+01 6.30485193E+04 4 121058-10-4 C6H4 HexaPentaene H2C=C=C=C=C=CH2 SIGMA=4 STATWT=1 IA=0.5752 IB=67.7896 IC=68.3649 Nu=3212(2),3140(2),2222,2126,1724,1496,1454,1203,1032.5(2),863.5(2), 667,650,643,592,558,373,294,273,117,114 HF298=568.26 kJ HF0=572.16 kJ REF=Burcat G3B3 Calc. {HF298=129.37 kcal REF=THERM, Bozzelli @ Ritter} Max Lst Sq Error Cp @ 6000 K 0.47% C6H4 PENTAENE A02/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1 1.15160949E+01 1.45816929E-02-5.21944977E-06 8.40605048E-10-5.02392470E-14 2 6.35897979E+04-3.41128898E+01 1.72575865E+00 4.58663914E-02-4.46314139E-05 3 2.38247581E-08-5.11679045E-12 6.61423782E+04 1.55428939E+01 6.83458811E+04 4 121076-12-8 C6H4 Hexa-1,2,3-triene-5-yne H2C=C=C=CH-CCH SIGMA=1 STATWT=1 IA=4.3607 IB=55.1036 IC=59.4643 Nu=3495,3225,3150,3134,2232,2191,1687,1474,1333,1064, 1045,888,874,855,628.5(2),578,564,553,379,327,271,223,99.5 HF298=559.71 kJ HF0=563.79 kJ REF=Burcat G3B3 calc. {HF298=327.9 KJ REF=THERM approximation} Max Lst Sq Error Cp @ 6000 K 0.44% 1,2,3-Hexatriene A03/05C 6.H 4. 0. 0.G 200.000 6000.000 B 76.09596 1 1.19575424E+01 1.40266572E-02-4.98340919E-06 7.98638006E-10-4.75692474E-14 2 6.24778222E+04-3.45944009E+01 6.27067962E-01 5.48105471E-02-6.45567865E-05 3 4.20781203E-08-1.12070896E-11 6.51861777E+04 2.17065953E+01 6.73168030E+04 4 3474-42-8 C6H4Cl o-CHLOROPHENYL RADICAL SIGMA=1 STATWT=2 IA=13.899634 IB=53.9800 IC=67.879698 Nu=3034,3026,3017,3005,1478,1458,1393,1370,1244,1172,1111,1055, 1031,955,914,911,874,788,693,663,620,579,436,391,377,273,166 T0=36470 cm-1 HF298=72.46+/-6.9 kcal REF=Melius Database A72N Max Lst Sq Error Cp @ 200 K 0.57%. C6H4CL ortho S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 B 111.55046 1 1.44384386E+01 1.52000987E-02-5.57438606E-06 9.12463189E-10-5.51404855E-14 2 3.02001028E+04-4.99704496E+01 1.61880112E-01 4.30726825E-02 4.84191280E-07 3 -4.13968410E-08 2.25995610E-11 3.45672294E+04 2.61860763E+01 3.64630796E+04 4 3474-40-6 C6H4Cl m-CHLOROPHENYL RADICAL SIGMA=1 STATWT=2 IA=13.85346 IB=52.96167 IC=66.815131 Nu=3037,3036,3025,3009,1481,1437,1407,1335,1245,1207,1109,1040, 1008,954,922,907,825,791,713,660,599,576,441,391,376,285,172 T0=33990 cm-1 HF298=70.99+/-6.7 kcal REF=Melius Database A72O Max Lst Sq Error Cp @ 200 K 0.57%. C6H4CL meta S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 B 111.55046 1 1.45027534E+01 1.51288383E-02-5.54539620E-06 9.07354105E-10-5.48075943E-14 2 2.94485822E+04-5.03741566E+01-4.60582399E-02 4.47703825E-02-3.43359616E-06 3 -3.76582691E-08 2.13062831E-11 3.38418761E+04 2.69429649E+01 3.57233511E+04 4 2396-00-1 C6H4Cl p-CHLOROPHENYL RADICAL SIGMA=2 STATWT=2 IA=15.06576 IB=51.0399 IC=66.10564 Nu=3036(2),3018,3017,1461,1459,1412,1312,1247,1214,1104,1035, 1022,970,[900],887,873,749,735,653,616,577,427,394,361,285,[175] T0=18425, 34920 cm-1 HF298=71.43+/-6.7 kcal REF=Melius Database A72M; [] Jacox Max Lst Sq Error Cp @ 200 K 0.57%. C6H4CL para S 6/01C 6.H 4.CL 1. 0.G 200.000 6000.000 B 111.55046 1 1.44772310E+01 1.51913741E-02-5.59219624E-06 9.20192422E-10-5.57428868E-14 2 2.96797652E+04-5.01940297E+01 4.13120770E-02 4.42723819E-02-2.32486285E-06 3 -3.87394504E-08 2.16914777E-11 3.40515357E+04 2.65941669E+01 3.59447664E+04 4 63125-12-2 C6H4ClO o-Chloro-Phenoxy Radical STATWT=2 SIGMA=1 IA=27.3743 IB=54.7022 IC=82.0765 Nu=3227,3222,3210,3197,1603,1556,1502,1441,1422,1313,1247,1177, 1142,1050,1035,986,948,864,846,783,705,657,559,527,504,426,379,246,243,131.5 HF298=32.895 kJ REF=Burcat G3B3 calc (HF298=30.60 kJ HF0=43.48 kJ REF=R. Janoschek J. Mol.Struct 661-2,(2003),635} Max Lst Sq Error Cp @ 1300 K 0.50% o-C6H4ClO Radica T 9/07C 6.H 4.CL 1.O 1.G 200.000 6000.000 B 127.54806 1 1.53869277E+01 1.69350046E-02-6.18030211E-06 1.00884056E-09-6.08771561E-14 2 -2.77545771E+03-5.43097126E+01 9.59695623E-01 4.20021843E-02 8.66273704E-06 3 -4.99174832E-08 2.53824599E-11 1.81341837E+03 2.34759838E+01 3.95628943E+03 4 N/A C6H4ClO 2,5-CYCLOHEXADIENE-2-CHLORO-1-ONE-4-yl. This radical does not exist as a separate specie since it is in resonance with o-Chloro-Phenoxy Radical and therefore the values of the later are the same as this radical. 591755-79-2 C6H4ClO 2,4-CYCLOHEXADIENE-6-CHLORO-1-ONE-2-yl STATWT=2 SIMNO=1 IA=33.8249 IB=49.29192 IC=72.7614 NU=3216,3198,3177,3118,1771,1706,1612,1416,1322, 1308,1213,1205,1107,1012,988,974,928,899,802,765,729,607,753,510,443,422,322, 206,176,47 HF298=225.91 kJ HF0=237.50 REF= R. Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.50%. C6H4ClO Radical T06/03C 6.H 4.CL 1.O 1.G 200.000 6000.000 B 127.54806 1 1.53946748E+01 1.69393034E-02-6.18312270E-06 1.00932824E-09-6.09043545E-14 2 2.05053855E+04-5.24329138E+01 1.65158004E+00 4.13983180E-02 5.69311208E-06 3 -4.47238205E-08 2.30800897E-11 2.48653163E+04 2.15630236E+01 2.71705729E+04 4 95-50-1 C6H4Cl2 o-Dichlorobenzene SIGMA=1 STATWT=1 IA=44.4842 IB=59.1690 IC=103.6533 Nu=3229,3225,3213,3200,1636,1627,1505,1477,1330,1288,1196,1159,1150,1066,1040, 986,949,869,766,748,704,672,522,479,450,430,339,236,201.5,137.8 HF298=28.46 kJ HF0=40.97 kJ REF=Burcat G3B3 {HF298=30.2+/-2 kJ REF=Pedley Naylor & Kirby 1986 HF298=29.95 kJ REF=Stull Westrum & Sinke 1969 HF298=33.0 kJ experiment. REF=Platonov Simulin Rus JPC (Eng)58,(1984),1630; HF298=26.5 kJ G3X atomiz to 30.0 kJ G3X isod REF=Wang & Pilling JPC A 112,(2008),1832} Max Lst Sq Error Cp @ 1300 K 0.49% C6H4Cl2 o-Dichlo T12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 B 147.00136 1 1.55735676E+01 1.67342352E-02-6.09969381E-06 9.94881805E-10-6.00012362E-14 2 -3.31190676E+03-5.48385589E+01 1.26044670E+00 4.32013913E-02 3.15096017E-06 3 -4.31886314E-08 2.27188228E-11 1.17419829E+03 2.19736265E+01 3.42338298E+03 4 541-73-1 C6H4Cl2 m-Dichlorobenzene SIGMA=2 STATWT=1 IA=29.8931 IB=98.6890 IC=128.5822 Nu=3246,3234,3231,3204,1632,1631,1509,1457,1347,1305,1199,1139.5,1109,1103,1012, 978,902,882,786.9,786.6,683,675,540,445,431,398.7,369,205,197.5,168,5 HF298=22.66 kJ HF0=35.09 kJ REF=Burcat G3B3 {HF298=25.5+/-2 kJ REF=Pedley Naylor & Kirby 1986 HF298=26.44 kJ REF=Stull Westrum & Sinke 1969 HF298=28.1 kJ experiment. REF=Platonov Simulin Rus JPC (Eng)58,(1984),1630; HF298=20.9 kJ G3X atomiz to 24.4 kJ G3X isod REF=Wang & Pilling JPC A 112,(2008),1832} Max Lst Sq Error Cp @ 1300 K 0.48% C6H4Cl2 m-Dichlo T12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 B 147.00136 1 1.56284875E+01 1.66612052E-02-6.06792068E-06 9.89162331E-10-5.96345333E-14 2 -4.01679573E+03-5.56446110E+01 1.34400473E+00 4.31093217E-02 3.18990343E-06 3 -4.32651462E-08 2.27732161E-11 4.54694405E+02 2.09952952E+01 2.72491825E+03 4 106-46-7 C6H4Cl2 p-Dichlorobenzene SIGMA=4 STATWT=1 IA=14.4842 IB=127.0766 IC=141.9161 Nu=3234,3232,3221,3219,1635,1628,1523,1437,1329,1327,1208,1135,1111,1109,1026, 960,955,830,828,756,697,641,543,495,421,357,329,297,221,103.1 HF298=23.1 kJ HF0=35.49 kJ REF=Burcat G3B3 {HF298=22.5+/-1.5 kJ REF=Pedley Naylor & Kirby 1986 HF298=23.0 kJ REF=Stull Westrum & Sinke 1969 HF298=24.6 kJ experiment. REF=Platonov Simulin Rus JPC (Eng)58,(1984),1630; HF298=21.2 kJ G3X atomiz to 24.8 kJ G3X isod. REF=Wang & Pilling JPC A 112,(2008),1832} Max Lst Sq Error Cp @ 1300 K 0.49% C6H4Cl2 p-Dichlo T12/05C 6.H 4.CL 2. 0.G 200.000 6000.000 B 147.00136 1 1.56102383E+01 1.66825121E-02-6.07673267E-06 9.90708114E-10-5.97321375E-14 2 -3.95782009E+03-5.62355474E+01 1.28623807E+00 4.35301026E-02 1.98096846E-06 3 -4.18589946E-08 2.22086792E-11 5.15227899E+02 2.05508309E+01 2.77876243E+03 4 120-83-2 C6H4CL2O cis(Z) 2,4-Dichloro-Phenol STATWT=1 SIGMA=1 IA=38.8226 IB=115.5712 IC=154.3938 Ir=0.14132 ROSYM=1 V(3)=1766.3 +/-70 cm-1 (TS calc) Nu=3701, 3238.5,3233,3219,1653,1632,1526,1454,1381,1332,1285,1226,1165.5,1114,1065,951, 875,864.5,832,728,695,658,560,515,448,413,398,380,341,282,199,173.8 HF298=-158.0 kJ HF0=-143.023 kJ REF=Burcat G3B3 calc {HF298=-167.01 kJ HF0=-151.82 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635; HF298=-156.3+/-1.9 kJ REF=DaSilva JCThermo 26,(1994),839} Max Lst Sq Error Cp @ 1300 K 0.45%. 2,4-C6H4Cl2O cis T 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 C 163.00076 1 1.86655182E+01 1.61135419E-02-5.85997481E-06 9.54792965E-10-5.75567835E-14 2 -2.67629586E+04-7.06574015E+01-6.26808805E-01 6.69309275E-02-4.37358123E-05 3 -1.39140791E-09 8.63942302E-12-2.14068910E+04 2.93376274E+01-1.90039774E+04 4 120-83-2 C6H4CL2O trans(E) 2,4-Dichloro-Phenol STATWT=1 SIGMA=1 IA=38.9554 IB=115.1809 IC=154.1634 Ir=0.13923 ROSYM=1 V(3)=731.+/-70. cm-1 (TS calc) Nu=3755,3239, 3230,3180,1652,1633,1538,1442,1369,1327,1298,1205,1168,1123,1077,925,886, 866,806,735,702,659,566,516,450,403,380,360,337,270.6,195,172.2 HF298=-145.4 kJ HF0=-131.20 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.45%. 2,4-C6H4Cl2O transT 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 C 163.00076 1 1.80137926E+01 1.65922573E-02-6.00696030E-06 9.75704442E-10-5.86873641E-14 2 -2.49228999E+04-6.61396801E+01 1.46996801E-01 6.70772919E-02-5.41186297E-05 3 1.50692892E-08 1.34115845E-12-2.00647636E+04 2.58027499E+01-1.74872824E+04 4 29382-90-9 o-C6H4I 2-Iodobenzene-1yl Radical (2-Iodophenyl Radical) SIGMA=1 STATWT=2 IA=13.80067 IB=114.83418 IC=128.6348 Nu=3195,3185,3177,3165,1619,1573,1461, 1437,1321,1250,1181,1121,1072,1032,975,973,930,839,739,669,652,619,467,411,260, 201,144 T0=33360. REF=Burcat B3LYP/6-31G* calc HF298=427.186 kJ HF0=439.0 kJ REF=Wang et al 6th Int. Conf Chem Kin. NIST 2005 p.56 {HF298=413.38 kJ REF=NIST 94 HF298=411.1 kJ REF=Orlov Zaripov Lebedev Russ Chem Bul 47,(1998), 621} Max Lst Sq Error Cp @ 1300 K 0.55%. o-C6H4I A08/05C 6.H 4.I 1. 0.G 200.000 6000.000 B 203.00043 1 1.35035874E+01 1.58549160E-02-5.76920884E-06 9.39544809E-10-5.65700366E-14 2 4.54058274E+04-4.27139862E+01 2.03414502E+00 2.89038569E-02 2.97018989E-05 3 -6.71751371E-08 3.10075057E-11 4.93429522E+04 2.06684955E+01 5.13784216E+04 4 615-42-9 o-C6H4I2 1,2-Diiodobenzene SIGMA=1 STATWT=1 IA=103.2547 IB=163.1162 IC=266.37095 NU=3115,3065,2975,2335,1950,1911,1828,1794,1677,1571,1438,1326, 1254,1159,1087,1009,947,847,786,747,680,630,580,[436,320,315,207,191,101.6,96.3] REF=IR Webbook 2005 + [B3LYP/6-311G*] HF298=248.95 kJ HF0=263.625 kJ REF=Wang et al 6th Int. Conf Chem Kin. NIST 2005 p.56 {HF298=252.+/-5.9 kJ REF=Cox & Pilcher Thermochim. Org and Organomet. Compds. Academic Press 1970.} Max Lst Sq Error Cp @ 1300 K 0.62%. o-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 B 329.90490 1 1.37138831E+01 1.88326408E-02-6.95336680E-06 1.14317842E-09-6.93053737E-14 2 2.38458232E+04-3.96814444E+01 3.81101190E+00 3.44177711E-02 6.56146547E-07 3 -2.35164054E-08 1.12985060E-11 2.73109585E+04 1.47131881E+01 2.99416322E+04 4 626-00-6 m-C6H4I2 1,3-Diiodobenzene SIGMA=2 STATWT=1 IA=45.30 IB=403.7569 IC=449.1559 Nu=3218,3212,3207,3178,1601,1599,1491,1432,1339,1293,1204,1123, 1101,1060,1004,975,903,886,776,703,682,652,496,429,320,275,234,169,125.8,95.8 REF=B3LYP/6-311G* calc HF298=243.5 kJ REF=NIST94 ***NIST94 gives the same value for m- & p- isomers *** Max Lst Sq Error Cp @ 1300 K 0.47%. m-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 B 329.90490 1 1.60908067E+01 1.62362626E-02-5.91117203E-06 9.63342746E-10-5.80651596E-14 2 2.24832562E+04-5.30465845E+01 3.46942264E+00 3.48832342E-02 1.81905849E-05 3 -5.63874729E-08 2.71654060E-11 2.66402451E+04 1.57520683E+01 2.92872099E+04 4 624-38-4 p-C6H4I2 1,4-Diiodobenzene SIGMA=4 STATWT=1 IA=13.80067 IB=114.83418 IC=128.6348 Nu=3086,2790,2557,2364,1893,1768,1620,1472,1382,[1332],1211,[1217, 1133],1109,1069,995,950,[950,825],802,[692,637,472],456,[365,283,236,157,130, 58.] REF=IR Webbook + [B3LYP/6-311G*] HF298=242.7 kJ REF=Liebman JPCRD Suppl. 1988 {HF298=243.5 kJ REF=NIST 94 ***NIST94 gives the same value for m- & p-isomers *** ; HF298=276.9 kJ REF=PM3} Max Lst Sq Error Cp @ 1300 K 0.60% p-C6H4I2 A08/05C 6.H 4.I 2. 0.G 200.000 6000.000 B 329.90490 1 1.52787357E+01 1.76683769E-02-6.59041284E-06 1.09072046E-09-6.64257232E-14 2 2.24710423E+04-5.12934236E+01 4.13755327E+00 2.89111692E-02 2.65768114E-05 3 -5.79087837E-08 2.56642444E-11 2.65388293E+04 1.10745679E+01 2.91899342E+04 4 3522-58-5 C6H4NO2 m-NitroPhenyl radical SIGMA=1 STATWT=2 IA=20.1906 IB=64.5648 IC=84.7554 Ir(NO2)=5.96 ROSYM=2 V(3)=280 cm-1 Nu=3255,3240,3212,3197,1662, 1638,1587,1482,1451,1396,1357,1288,1184,1118,1098,1057,1002,991,935,888,859,800, 733,685,652,618,527,457,418,395,260,170 REF=Burcat B3LYP/6-31G(d) HF298=75.9 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.61%. C6H4NO2 m-nitrob T 7/14C 6.H 4.N 1.O 2.G 200.000 6000.000 B 122.10150 1 1.59880674E+01 1.88589906E-02-7.00017460E-06 1.15333285E-09-6.99871122E-14 2 3.09832897E+04-5.65894527E+01 1.85806389E+00 3.31046379E-02 4.12549387E-05 3 -8.63857217E-08 3.90983103E-11 3.59565359E+04 2.20315600E+01 3.81941449E+04 4 99-65-0 C6H4N2O4 m-DiNitroBenzene C6H4(NO2)2 SIGMA=2 STATWT=1 IA=43.0372 IB=137.2185 IC=180.2557 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2 Nu=3279, 3256(2),3221,1686,1669,1633,1629,1513,1481,1406,1395,1387.5,1303,1192,1167,1112, 1090,1022,1011,973,965.5,921,848,835.5,772,738,725,670,666,570.5,516,480.5,439, 408.5,353,304,196,162.5,156 REF=Burcat B3LYP/6-31G(d) HF298=12.4 kcal REF=NIST 94 & Pitz THERM 2004 {HF298=14.0 kcal REF=Ferro et al JCT 8,(1976), 1137} HF298(solid)=-27+/-0.4 kJ REF=Lebedeva et al Russ JPC transl 45,(1971), 549 Max Lst Sq Error Cp @ 1300 K 0.56%. C6H4N2O4 1,3-DNB T 4/13C 6.H 4.N 2.O 4.G 200.000 6000.000 B 168.10704 1 2.11184640E+01 2.22428015E-02-8.38197293E-06 1.39276378E-09-8.49617001E-14 2 -3.05766514E+03-8.10569538E+01 3.50553098E+00 4.13622639E-02 4.54256379E-05 3 -9.87365532E-08 4.47302151E-11 3.12896032E+03 1.67582544E+01 6.23988666E+03 4 1516-60-5 C6H4N4O2 4-NitroPhenyl Azide O2N-C6H4-N3 SIGMA=1 STATWT=1 IA=24.4370 IB=194.4254 IC=218.81986 Ir(NO2)=4.722026 ROSYM=2 (V3=1088 cm-1 from Melius C6H5-NO2) Ir=(N3)=7.29329 ROSYM=2 V3=1750. cm-1 estim. NU=3042(2),3012,3009, 2408,1869,1784,1754,1596,1578,1547,1428,1346,1291,1247,1199,1188,1167,1162,1015, 988,947,894,846,798,777,676,643,638,550,531,489,424,378,353,334,278,232,114,111 REF=Burcat PM3 MOPAC 2000 calc. HF298=389.7+/-5.2 kJ (HF298(s)=308.7+/-4.3) REF=Finch, Gardner, Head, Xiaoping Thermochim. Acta 298,(1997),191-4. HF0=410.7 kJ {HF298=383.6 kJ REF=PM3 MOPAC 2000} Max Lst Sq Error Cp @ 1300 K 0.56%. C6H4N4O2 4-Nitro A12/04C 6.H 4.N 4.O 2.G 200.000 6000.000 B 164.12172 1 2.18951683E+01 2.16718761E-02-8.19157895E-06 1.36294486E-09-8.31998956E-14 2 3.75490205E+04-8.46634576E+01 2.14105578E+00 6.48319303E-02-2.22920220E-05 3 -2.47066996E-08 1.66809458E-11 4.35878355E+04 2.01821296E+01 4.68698697E+04 4 106-51-4 C6H4O2 1,4 BENZOQUINONE O=C6H4=O SIGMA=4 IA=16.0304 IB=50.4035 IC=66.8854 NU*=3222,3219,3203(),1757.6(2),1693,1659,1406,1396,1328,1241,1176,1090,1020, 1017,951,908,798,777,764,756,602,517,454.5(2),412,340,242,99.02 HF298=-121.478 +/-8. kJ REF=Burcat G3B3 {HF298=-122.9 kJ REF=PEDLEY & NYLOR 1970} Max Lst Sq Error Cp @ 1300 K 0.54% C6H4O2 O=C6H4=O T11/10C 6.H 4.O 2. 0.G 200.000 6000.000 B 108.09476 1 1.42767207E+01 1.79604886E-02-6.55668628E-06 1.07039909E-09-6.45932422E-14 2 -2.10005333E+04-5.10532547E+01 8.56752829E-01 4.15770864E-02 4.09303995E-06 3 -4.07329483E-08 2.08923980E-11-1.66793345E+04 2.14023399E+01-1.46103927E+04 4 193197-13-6 C6H5 CHAIN HEXA-1,3-DIEN-5-YN-1-YL RADICAL STATWT=2 SIGMA=1 IA=8.1859 IB=41.3764 IC=49.5623 NU=131,139,284,304,412,503,570,636,687,704,790,860,922, 949,988.5,1119,1255,1283,1432,1626,1656,2212,3136,3168,3193,3252,3495 REF=Burcat B3LYP/6-31G(d) HF298=140.5 kcal REF=NIST 94 {HF298=116.8 kcal REF=DEWAR, GARDINER, FRENKLACH & OREF JACS 109 (1987) 4456 MINDO/3} Max Lst Sq Error Cp @ 6000 K 0.46%. C6H5 CHAIN T02/13C 6.H 5. 0. 0.G 200.000 6000.000 C 77.10390 1 1.25741716E+01 1.60798796E-02-5.70684823E-06 9.14012701E-10-5.44207670E-14 2 6.53917402E+04-3.82122725E+01 1.10254888E+00 4.70813200E-02-3.00988607E-05 3 4.69225911E-10 5.25256079E-12 6.85431139E+04 2.10469724E+01 7.07019415E+04 4 2396-01-2 [F&W notation A1-] C6H5 PHENYL RAD. SIGMA=2 STATWT=2 IA=13.3874 IB=14.9862 IC=28.3737 NU=3085, 3073,3071,3060,3052,1593,1499,1441,1433,1344,1226,[1140],1086,1080,1067,1027, 1011,976,971,[948],878,707,656,[645],605,586,416 REF=NIST Webbook 2002 (JACOX) [] scaled calculated G3(MP2)/B3LYP vib. See IUPAC Radical DataSheets HF298=337.3+/-0.6 kJ REF=ATcT B {HF298=339.7+/-2. kJ REF=Davico et al JACS (1995) 117,2590; HF298=336.7 kJ REF=Marochkin & Dorofeeva Comp. & Theor. Chem 991,(2012),181} Max Lst Sq ERROR Cp @ 200 K **1.27 %*** @ 6000 K 0.58%. C6H5 phenyl radi T07/10C 6.H 5. 0. 0.G 200.000 6000.000 B 77.10390 1 1.09540673E+01 1.82072569E-02-6.63331157E-06 1.08125690E-09-6.51736617E-14 2 3.51098413E+04-3.64320659E+01 4.91024498E-01 1.72669813E-02 7.02556406E-05 3 -1.13389805E-07 4.89202543E-11 3.92340510E+04 2.42505364E+01 4.05676342E+04 4 17333-73-2 C6H5+ Phenyl Cation SIGMA=2 STATWT=1 IA=12.4105 IB=15.5320 IC=27.9426 Nu=3264,3260,3241,3205(2),1805,1500,1498.5,1363.5,1302,1196,1149,1118,1086.5, 1010,984,980,936,895,851,698,657,528,457,419,389,372 REF=Burcat G3B3 HF298=1143.+/-1.0 kJ REF=ATcT B {HF298=1144.6+/-8. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.56% C6H5+ phenyl cat T07/10C 6.H 5.E -1. 0.G 298.150 6000.000 B 77.10335 1 1.15692134E+01 1.72456015E-02-6.19164348E-06 9.99618117E-10-5.98575507E-14 2 1.32117254E+05-3.87632521E+01-3.37018259E+00 5.88389707E-02-4.54626268E-05 3 1.28151535E-08 7.41617261E-13 1.36236114E+05 3.83376816E+01 1.37470518E+05 4 17333-73-2 C6H5+ Phenylium triplet SIGMA=2 STATWT=3 IA=12.4105 IB=15.5320 IC=27.9426 Nu=3264,3260,3241,3205(2),1805,1500,1498.5,1363.5,1302,1196,1149,1118,1086.5, 1010,984,980,936,895,851,698,657,528,457,419,389,372 REF=Burcat G3B3 HF298=1245.87+/-3.18 kJ REF=Ruscic ATcT D 2013 Max Lst Sq Error Cp @ 1300 K 0.56% C6H5+ triplet H T 7/15C 6.H 5.E -1. 0.G 298.150 6000.000 C 77.10335 1 1.15692129E+01 1.72456023E-02-6.19164385E-06 9.99618187E-10-5.98575554E-14 2 1.44489601E+05-3.76646367E+01-3.37018259E+00 5.88389707E-02-4.54626269E-05 3 1.28151535E-08 7.41617239E-13 1.48608461E+05 3.94362939E+01 1.49842865E+05 4 30922-78-2 C6H5- Phenyl Anion SIGMA=2 STATWT=1 IA=14.3061 IB=14.5748 IC=28.8809 Nu=3122,3054,3049,2964,2962,1589.5(2),1472,1446,1355,1265,1207,1164,1065,1049, 1009,965,959,942,863,846,728,686,636,598,408,345 REF=Burcat G3B3 HF298=225.8 +/-0.5 kJ REF=ATcT B {HF298=222.3+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.66%. C6H5- phenyl ani T07/10C 6.H 5.E 1. 0.G 298.150 6000.000 B 77.10445 1 1.08634348E+01 1.83497433E-02-6.69819699E-06 1.09316457E-09-6.59443297E-14 2 2.18149854E+04-3.60130119E+01-3.80164800E+00 5.38073593E-02-2.96127100E-05 3 -2.88027724E-09 6.02947728E-12 2.61637074E+04 4.10900569E+01 2.71573430E+04 4 304524-27-6 C6H5 6- FULVENYL RADICAL (5-METHYLENYL-Cy-1,3-PENTADIENE-6-YL) SIGMA=2 STATWT=2 IA=10.0654 IB=20.9480 IC=31.0134 NU=3264,3260,3257,3235,3222,1669, 1631,1544,1399,1320,1178,1119,1115,1014,938,924,908,858,803,789,740,697,678,631, 517,329,208 HF298=111,691 kcal REF=Burcat G3B3 calc {HF298=206 kcal REF=THERM approx} Max Lst Sq Error Cp @ 200 K 0.89%. C6H5 FULVENYL RA A03/05C 6.H 5. 0. 0.G 200.000 6000.000 B 77.10390 1 1.18218485E+01 1.69728200E-02-6.08273807E-06 9.80872464E-10-5.86876305E-14 2 5.07444189E+04-3.91774906E+01 4.38207659E-02 3.20479966E-02 2.74260552E-05 3 -6.83854398E-08 3.25016824E-11 5.46447646E+04 2.53346807E+01 5.62047726E+04 4 97937-92-3 ?? C6H5 FULVENYL RADICAL METHYLENE-CYCLOPENTA-2,4-DIENE-2-YL -C(=CH2)C*=CHCH=CH- SIGMA=1 STATWT=2 IA=9.09378 IB=22.7103 IC=31.8041 NU=3059,3057,3043,3028, 2979,1509,1405,1367,1321,1230,1182,1139,997,952,911,870,853,826,746,734,691,654, 590,580,461,330,200.5 HF298=117.2 +/- 12.3 kcal REF=C.Melius Database BACMP4 #2538 A72B Max Lst Sq Error Cp @ 200 K 0.79% C6H5 FULVENYL M T05/97C 6.H 5. 0. 0.G 200.000 6000.000 B 77.10570 1 1.29807636E+01 1.62661044E-02-5.90215593E-06 9.59452737E-10-5.77215384E-14 2 5.31703711E+04-4.45338857E+01-8.96711182E-01 4.31740526E-02 2.41329970E-06 3 -4.48391263E-08 2.43949284E-11 5.73811680E+04 2.94156683E+01 5.89769932E+04 4 108-86-1 C6H5Br BROMOBENZENE SIGMA=2 STATWT=1 IA=14.8144 IB=85.3527 IC=100.1671 Nu=3226,3225,3211,3199,3190,1643,1638,1524,1491,1353,1337,1209,1193,1106,1091, 1045,1012,1002,974,929,853,761,707,678,628,476,420,314,253,173 HF298=104.9 +/-1.3 kJ REF=ATcT B {HF298=24.20 kcal REF=Burcat G3B3; HF298=25.10 kcal REF=Stull Westrum & Sinke 1969; HF298=25.2 kcal REF=NIST94; HF298=24.9+/-0.7 kcal REF=Pedley & Rylance 1977} Max Lst Sq Error Cp @ 200 K 0.63% C6H5Br Bromobenz T 7/10C 6.H 5.BR 1. 0.G 200.000 6000.000 B 157.00790 1 1.31606607E+01 1.87039652E-02-6.76469039E-06 1.09752388E-09-6.59460800E-14 2 6.51429676E+03-4.44241107E+01 1.69850828E+00 2.66645058E-02 4.57510522E-05 3 -8.64968662E-08 3.85143133E-11 1.06734771E+04 2.00882869E+01 1.26164981E+04 4 55450-33-4 C6H5Br+ Bromobenzen Cation SIGMA=2 STATWT=2 IA=15.4713 IB=82.0629 IC=97.5341 Nu=3246(2),3237,3233,3225,1641,1535,1475.5,1430,1396,1305,1225,1169,1113,1070, 1032,1014,1011,996,973,820,787,686,620,547,410,365.5,333.5,260,140 REF=Burcat G3B3 HF298=979.957+/-1.22 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K .56% C6H5Br+ Cation T 9/11C 6.H 5.BR 1.E -1.G 298.150 6000.000 B 157.00735 1 1.33846111E+01 1.84441165E-02-6.65750023E-06 1.07875747E-09-6.47625828E-14 2 1.11761397E+05-4.43642325E+01-1.75455196E+00 5.54592328E-02-3.05736452E-05 3 -3.64812386E-09 6.70231039E-12 1.16193356E+05 3.50402157E+01 1.17861065E+05 4 95-56-7 C6H5BrO 2-Bromophenol-cis 2-C6H4BrOH (Z) SIGMA=1 STATWT=1 IA=29.0367 IB=85.7770 IC=114.8138 IR=0.14214 V(3)=1818.7 cm-1 calc ROSYM=1 Nu=218,263, 295,444,457,479,553,558,665,726,767,846,869,948,973,1033,1065,1146,1190,1237, 1296,1346,1394,1508,1528,1640,1654,3196,3210,3220,3225,3658 HF298=-20.04 kcal REF=Burcat G3B3 calc {HF298=-15.25+/-4. kcal REF=Thergas} Max Lst Sq Error Cp @ 1300 K 0.48% o-C6H5BrO cis(Z) T 1/06C 6.H 5.BR 1.O 1.G 200.000 6000.000 C 173.00730 1 1.62069583E+01 1.81736207E-02-6.56882817E-06 1.06573198E-09-6.40485593E-14 2 -1.72227889E+04-5.88572122E+01-5.60438896E-01 5.15780524E-02-2.65589293E-06 3 -4.37455679E-08 2.41972816E-11-1.21113603E+04 3.04787324E+01-1.00844620E+04 4 95-56-7 C6H5BrO 2-Bromophenol-trans 2-C6H4BrOH (E) SIGMA=1 STATWT=1 IA=29.1403 IB=85.6631 IC=114.8034 IR=0.14098 V(3)=703. cm-1 calc ROSYM=1 Nu=201,262, 301,357,455,473,558,559,669,736,764,844,854,943,979,1047,1074,1144,1193,1207, 1310,1337,1375,1494,1544,1639,1656,3168,3199,3212,3225,3751 HF298=-16.78 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.48% o-C6H5BrO trans T 2/06C 6.H 5.BR 1.O 1.G 200.000 6000.000 C 173.00730 1 1.55477584E+01 1.86288830E-02-6.70053766E-06 1.08344933E-09-6.49579575E-14 2 -1.52449204E+04-5.41638204E+01 4.33233846E-01 5.07093071E-02-1.12062338E-05 3 -2.88661313E-08 1.74244192E-11-1.06791895E+04 2.60268896E+01-8.44397565E+03 4 108-90-7 C6H5Cl CHLOROBENZENE SIGMA=2 STATWT=1 IA=14.7989 IB=53.9206 IC=68.7196 Nu=3226,3224,3212,3199,3190,1645,1643,1527,1493,1356,1335,1208,1193,1107,1106, 1050,1015,995,966,914,844,756,710,698,628,480,410,415,298,190 HF298=52.29 kJ HF0=67.45 kJ REF=Burcat G3B3 calc (HF298=52.2+/-0.6 kJ REF=ATcT B: HF298=12.39 kcal. REF=Stull,Westrum & Sinke 1969 HF298=53.14 kJ REF=NIST 94; HF298=54.4 kJ REF=Platanov & Simulin Russ JPC 59,(1985),179} Max Lst Sq Error Cp @ 200 K 0.71% C6H5Cl chloroben T 1/06C 6.H 5.CL 1. 0.G 200.000 6000.000 B 112.55660 1 1.30901399E+01 1.87767416E-02-6.79334385E-06 1.10243437E-09-6.62523384E-14 2 1.88362608E+02-4.54546468E+01 9.77172249E-01 3.00024214E-02 3.92995950E-05 3 -8.07708061E-08 3.66013371E-11 4.45896961E+03 2.20708028E+01 6.28869867E+03 4 55450-32-3 C6H5CL+ ChloroBenzen cation SIGMA=2 STATWT=2 IA=15.5357 IB=51.9478 IC=67.4835 Nu=3245.5(2),3237,3234,3226,1655,1538,1472,1425,1396.5,1296,1226, 1162,1122,1109,1023.5,1007,1005,992.5,963,804,781,722,607,534,427,405,359,306, 150 REF=Burcat B3LYP/6-311G* HF298=934.796+/-0.6 kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.56%. C6H5CL+ Chlorobe T 9/11C 6.H 5.CL 1.E -1.G 298.150 6000.000 B 112.55605 1 1.33336383E+01 1.84960439E-02-6.67781479E-06 1.08222649E-09-6.49784718E-14 2 1.06330815E+05-4.53856530E+01-2.24825312E+00 5.76240085E-02-3.45297933E-05 3 -3.19483303E-10 5.64263661E-12 1.10841621E+05 3.60885972E+01 1.12429476E+05 4 95-57-8 C6H5ClO (Z) o-CHLOROPHENOL 2-ClC6H4OH SIGMA=1 STATWT=1 IA=28.3481 IB=54.8559 IC=83.1977 Ir=0.14166 ROSYM=1 V(3)=1766.3 cm-1 Nu=3700,3225,3220,3210,3196, 1657,1643,1531,1508,1389,1344,1293,1228,1190,1150,1069,1048,975.5,936,859.847, 763,708,686,564,550,496,448,411,376,266,256 HF298=-130.94 kJ HF0=-113.25 kJ REF=Burcat G3B3 calc {HF298=-138.34 kJ REF=Janoshek J. Mol. Struct.661-2,(2003) ,635 Max Lst Sq Error Cp @ 1300 K 0.48% o-C6H5ClO cis(Z) T 1/06C 6.H 4.CL 2.O 1.G 200.000 6000.000 C 163.00076 1 1.61735184E+01 1.81755630E-02-6.56338083E-06 1.06421495E-09-6.39319940E-14 2 -2.28772126E+04-5.98103172E+01-1.07354055E+00 5.44049418E-02-8.68621952E-06 3 -3.81399101E-08 2.22807120E-11-1.77051276E+04 3.16420669E+01-1.57486688E+04 4 95-57-8 C6H5ClO (E) o-CHLOROPHENOL 2-ClC6H4OH SIGMA=1 STATWT=1 IA=28.4362 IB=54.7001 IC=83.1364 Ir=0.1408 ROSYM=1 V(3)=731. cm-1 Nu=3753,3224,3212,3199,3170, 1658,1643,1547,1496,1376,1336,1308,1206,1192,1152,1078,1063,967,929,846.841, 758,714,693,567,555,495,451,381,361,265,240 HF298=-117.83 KJ HF0=-100.9 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.49% o-C6H5ClO Trans(E)T 1/06C 6.H 5.CL 1.O 1.G 200.000 6000.000 C 128.55600 1 1.55142470E+01 1.86637402E-02-6.71439018E-06 1.08584225E-09-6.51081447E-14 2 -2.09761374E+04-5.52695399E+01-3.18133700E-01 5.46138170E-02-1.91924405E-05 3 -2.15535590E-08 1.49346473E-11-1.62995458E+04 2.81821483E+01-1.41720910E+04 4 542813-69-4 C6H5CLO 2,4 Cyclohexadiene-6-chloro-1-one SIGMA=1 STATWT=1 IA=34.2897 IB=50.0466 IC=73.8397 NU=3224,3215,3199,3187,3123,1775,1712,1631,1456,1411, 1344,1261,1215.1202,1167,1034,1022,995,973,956,874,786,771,750,592,569,521,455, 452,344,204,183,50 HF298=-35.75 kJ HF0=-19.81 kJ REF=Janoschek G3MP2B3 J. Mol. Struct. 661-2,(2003),635 Max Lst Sq Error Cp @ 200 K & 6000 K 0.52% C6H5ClO 2,4-cyc T06/03C 6.H 5.CL 1.O 1.G 200.000 6000.000 B 128.55600 1 1.51795595E+01 1.96991331E-02-7.15108952E-06 1.16305239E-09-7.00008591E-14 2 -1.11242043E+04-5.30610437E+01 1.69565645E+00 3.78571909E-02 2.39639291E-05 3 -6.58152265E-08 3.11191047E-11-6.58425435E+03 2.08957084E+01-4.29971219E+03 4 542813-71-8 C6H5CLO 2,5-Cyclohexadiene-4-Chloro-1-one SIGMA=1 STATWT=1 IA=28.2675 IB=56.8559 IC=84.6176 NU=3214,3201,3180,3015,3002,1772,1713,1673,1461,1425, 1390,1368,1247,1210,1154,1043,1021,1020,971,912,847,830,816,649,636,535,528,397, 374,317,242,221,101 HF298=-55.87 kJ HF0=-39.79 kJ REF=Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 1300 K 0.54%. C6H5ClO 2,5-cyc T06/03C 6.H 5.CL 1.O 1.G 200.000 6000.000 B 128.55600 1 1.50103213E+01 1.99756951E-02-7.27896337E-06 1.18670757E-09-7.15400891E-14 2 -1.34849672E+04-5.27889463E+01 1.78698412E+00 3.92434580E-02 1.66121496E-05 3 -5.53241392E-08 2.65037680E-11-9.04656573E+03 1.95344336E+01-6.71957818E+03 4 462-06-6 C6H5F FLUOROBENZENE SIGMA=2 STATWT=1 IA=14.8146 IB=32.8058 IC=47.6204 Nu=3226,3224,3213,3199,3190,1661,1660,1547,1503,1363,1335,1279,1189,1187,1099, 1047,1021,985,960,901,833,829,765,694,628,525,512,426,405,242 HF298=-115.4+/-1. kJ REF=ATcT B {HF298=-27.226 kcal HF0=-23.41 kcal REF=Burcat G3B3 calc.; HF298=-27.86 kcal REF=Stull Westrum & Sinke 1969; HF298=-26.3 kcal REF=NIST 94 HF298=-27.7+/-0.3 kcal REF=Pedley & Rylance 1977} Max Lst Sq Error Cp @ 200 K 0.78% C6H5F Fluorobenz T 7/10C 6.H 5.F 1. 0.G 200.000 6000.000 B 96.10230 1 1.27113749E+01 1.91510743E-02-6.93687408E-06 1.12660936E-09-6.77421543E-14 2 -1.99218784E+04-4.48965234E+01 2.62731851E-01 3.08485986E-02 3.97360876E-05 3 -8.20740862E-08 3.72111105E-11-1.55352480E+04 2.44755035E+01-1.38793507E+04 4 34468-25-2 C6H5F+ Fluorobenzen Cation SIGMA=2 STATWT=2 IA=15.6809 IB=31.7000 IC=47.381 Nu=3247(2),3239,3237,3228,1682,1546,1498,1413,1408,1373,1307,1199.5,1162,1090, 1016,1005.6,1000,977,952,812,796,785,607.7,524,513,411.6,404,359,189 REF=Burcat G3B3 HF298=779.76+/-1. kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.58% C6H5F+ Cation T 9/11C 6.H 5.F 1.E -1.G 298.150 6000.000 B 96.10175 1 1.29669658E+01 1.88494863E-02-6.81136107E-06 1.10451295E-09-6.63434249E-14 2 8.77590510E+04-4.47045172E+01-2.67218293E+00 5.78399808E-02-3.41712273E-05 3 -6.60485466E-10 5.70717544E-12 9.23094537E+04 3.71612867E+01 9.37830371E+04 4 591-50-4 C6H5I Iodobenzene SIGMA=2 STATWT=1 IA=14.73838 IB=114.05969 IC=128.7981 Nu=3145,3080(2),3019,2998,1628,1576,1533,1472,1442,1321,1260,1183,1092,1062, 1018,[1013],997,923,902,833,729,686,655,612,[458,411,256,220.6,149.4 REF=IR (Webbook 2005) [] B3LYP/6-311G* HF298=161.9+/-1.0 kJ REF=ATcT B {HF298=165+/-6. kJ HF0=181.04 kJ REF=Cox & Pilcher 1970; HF298=39.0 kcal REF=NIST 94 HF298=35.4 kcal REF=PM3} Max Lst Sq Error Cp @ 200 K 0.63%. C6H5I Iodobenzen T 7/10C 6.H 5.I 1. 0.G 200.000 6000.000 B 204.00837 1 1.33736645E+01 1.87627447E-02-6.84193191E-06 1.11591315E-09-6.72888556E-14 2 1.33030078E+04-4.44152368E+01 1.93178979E+00 2.79645387E-02 4.02135174E-05 3 -7.91975312E-08 3.54307869E-11 1.74375817E+04 1.97895442E+01 1.94719833E+04 4 38406-85-8 C6H5I+ Iodobenzene Cation SIGMA=2 STATWT=2 IA=15.2995 IB=109.8461 IC=125.1457 Nu=3223,3220,3213.5,3208,3201,1611,1527,1477,1438,1380,1301,1224, 1177.5,1112,1035,1022.5,1015.5,1002,1000,959,817.5,760,670,620,569,408,365,280, 226,124 REF=Burcat B3LYP/6-311G* HF298=1013.62+/-1. kJ REF=ATcT C 2011 Max Lst Sq Error Cp @ 1300 K 0.56% C6H5I+ Iodobenze T 97/1C 6.H 5.I 1.E -1.G 298.150 6000.000 B 204.00782 1 1.35194541E+01 1.83580316E-02-6.63399453E-06 1.07572617E-09-6.46117052E-14 2 1.15779203E+05-4.40305387E+01-1.55037840E+00 5.52578757E-02-3.06642340E-05 3 -3.34960081E-09 6.56094312E-12 1.20190414E+05 3.50021721E+01 1.21909770E+05 4 586-96-9 C6H5NO NITROSO-PHENYL or NITROSO-BENZENE SIGMA=1 STATWT=1 IA=16.0027 IB=51.1698 IC=67.1724 Ir=2.6829 ROSYM=2 V(3)=2257.3 cm-1 calcd. Nu=3228, 3219,3209,3202,3190,1664,1651,1599,1516,1499,1378,1345,1206,1193,1139,1104,1043, 1018,1014,993,962,870,836,780,695,682,625,475,449,422,258,250 HF298=198.07 kJ HF0=215.59 kJ REF=Burcat G3B3 {HF298=198.6+/-1.4 kJ REF=ATcT B; HF298=48.0 kcal REF=Choo, Golden & Benson, Int. J. Chem Kinet 7,(1975),713.} Max Lst Sq Error Cp @ 200 K 0.65%; @ 1300 K 0.54%. C6H5NO Nitrosobe T 2/06C 6.H 5.N 1.O 1.G 200.000 6000.000 B 107.11004 1 1.52437710E+01 1.94808510E-02-7.13914200E-06 1.16501325E-09-7.02443744E-14 2 1.67865880E+04-5.61775611E+01 1.68039494E+00 2.92539015E-02 5.20478105E-05 3 -9.72306912E-08 4.29288331E-11 2.17335652E+04 2.01971932E+01 2.38227802E+04 4 98-95-3 C6H5NO2 Nitro-Benzene SYMNO = 2 STATWT = 1 IA = 20.6002 IB = 63.9627 IC = 84.5628 Ir(NO2)= 5.96 ROSYM = 2 V(2) = 2.8 kcal/mole Nu= 3084,2935, 2888,2700,1966,1912,1797,1609,1541,1481,1353,1312,1245,1171,1103,1070,1020, (1019,1004,999,977),928,(860),854,787,692,(674,665,599,510,436,409,388,254.49, 171.09) REF =NIST 97 Webbook & Melius Database 1988 R5M HF298=16.38 kcal REF = Pedley Naylor & Kirby 1986 Max Lst Sq Error Cp @ 1300 K 61%. NITRO-BENZENE T11/97C 6.H 5.N 1.O 2.G 200.000 6000.000 B 123.11124 1 1.71572651E+01 2.10600071E-02-7.92285643E-06 1.31641516E-09-8.03337816E-14 2 4.22627769E+02-6.59268666E+01 3.22564706E-01 4.78049433E-02 1.44052454E-05 3 -6.09010999E-08 2.98988437E-11 6.00070276E+03 2.56985144E+01 8.24268899E+03 4 98-98-6 C6H5NO2 Picolinic acid (2-Pyridyne carboxylic acid) SIGMA=1 STATWT=1 IA=21.1319 IB=66.4729 IC=87.6898 Ir(OH)=0.13901 ROSYM=1 V(3)=280. cm-1 Ir(-COOH)=5.7259 ROSYM=2 V(3)=1400. cm-1 Nu=3692,3241,3217,3200,3178,1817, 1642,1632,1518,1484,1416,1337,1322,1236,1183,1146,1121,1071,1019,1014,988,932, 837,796,762,735,658,628.4(2),503,438,414,386,216 HF298=55.813+/-8. kJ REF=Burcat G3B3 HF298(solid)=-343.8+/-1.8 kJ REF=Gubareva et al J Appl Chem USSR 63,(1990),448 Max Lst Sq Error Cp @ 200 K 0.66%. C6H5NO2 Picoli T 9/14C 6.H 5.N 1.O 2.G 200.000 6000.000 B 123.10944 1 1.64954964E+01 2.02948800E-02-7.43584361E-06 1.21496119E-09-7.33140037E-14 2 -3.55448088E+04-6.01338430E+01 1.36044746E+00 3.72282004E-02 4.05125004E-05 3 -9.00658190E-08 4.14608507E-11-3.03458393E+04 2.35512644E+01-2.80860318E+04 4 2122-46-5 C6H5O PHENOXY RADICAL SIGMA=2 STATWT=2 IA=15.2355 IB=30.2176 IC=45.4531 NU=3078,3076,3066,3051,3044,1531,1494,1432,1392,1369,1291,1231,1123,1049, 972,950,942,931,880,775,772,760,628,571,507,464,424,364,187 REF=IUPAC 2002 data HF298=61.56 kJ REF=Burcat G3B3 calc HF298=54+/-10 KJ REF=TSANG 1996 HF298=60.51 kJ REF=Janoshck & Rossi IJCK 34,(2002),560; HF298=47.7 kJ REF=McMillen & Golden Ann Rev Phys Chem 33,(1982),493} MAX LST SQ ERROR Cp @ 200 K 0.77 % . C6H5O phenyox ra T11/10C 6.H 5.O 1. 0.G 200.000 6000.000 B 93.10330 1 1.39194640E+01 1.82692821E-02-6.66348032E-06 1.08703146E-09-6.55586708E-14 2 1.01826410E+03-5.03399303E+01-3.13089926E-01 3.91633523E-02 2.25817444E-05 3 -6.76854803E-08 3.28002121E-11 5.67534849E+03 2.71661147E+01 7.40392398E+03 4 650609-37-3 C6H5O 2,4-Cyclohexadiene-1-one-2-yl Radical cy)-CO-CH*-CH=CH-CH=CH-(- SIGMA=1 STATWT=2 IA=15.1548 IB=31.8141 IC=46.4611 Nu=44,270,402,435,474, 555,576,699,749,879,925,939,958,981,1000,1112,1195,1203,1321,1331,1420,1435, 1606,1707,1761,3030,3058,3167,3180,3206 HF298=246.58 kJ HF0=260.42 kJ REF= Janoschek J. Mol.Struct 661-2,(2003),635 Max Lst Sq Error Cp @ 200 & 1300 K 0.56%. C6H5O 2,4-cyclo T06/03C 6.H 5.O 1. 0.G 200.000 6000.000 B 93.10330 1 1.29030189E+01 1.90770078E-02-6.93077391E-06 1.12768340E-09-6.78871785E-14 2 2.36556456E+04-4.19987250E+01 1.42119736E+00 3.09988829E-02 3.06365948E-05 3 -6.78383584E-08 3.08907323E-11 2.77038599E+04 2.18583542E+01 2.96565883E+04 4 914688-09-4 or 152442-47-2 or 152442-46-1 C6H5OO PEROXYPHENYL SIGMA=1 STATWT=2 IA=16.2286 IB=52.0347 IC=68.2632 Ir=1.06498 ROSYM=2 [V(3)=1172. cm-1 REF=Sebbar et al PCCP 4,(2002),3691] NU=3256,3224,3215,3204,3194,1659,1641,1526,1508,1368,1350,1214,1193,1187,1142, 1104,1046,1018,997,974,927,848,811,771,693,629,620,497,448,430,267,238 HF298=33.85 kcal REF=Burcat G3B3 calc {HF298=39.59 kcal REF=C. Melius Database AA3V} Max Lst Sq Error Cp @ 200 K 0.71% C6H5OO peroxy rad T03/06C 6.H 5.O 2. 0.G 200.000 6000.000 B 109.10270 1 1.53210095E+01 1.90635836E-02-6.90890063E-06 1.12266384E-09-6.75533163E-14 2 1.01192586E+04-5.54641890E+01 6.21315217E-01 3.87686270E-02 2.99476833E-05 3 -7.77124708E-08 3.69056482E-11 1.49950465E+04 2.49794441E+01 1.70318713E+04 4 71-43-2 BENZENE Liquid, REF=TRC 4/83 TABLES. HF298(L)=49.08 kJ {HF298=49.2+/-0.3 kJ REF=ATcT B} Max lst sq Error Cp @ 440 K 0.03% C6H6(L) P10/86C 6.H 6. 0. 0.L 278.680 500.000 C 78.11184 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 6.36157438E+01-5.99984368E-01 2.66582586E-03 3 -5.05955979E-06 3.63735942E-09-1.66678000E+03-2.43685622E+02 5.90293355E+03 4 71-43-2 [F&W notation A1] C6H6 BENZENE SIGMA=12 IA=IB=14.8396 IC=29.6792 NU=3062,992,1326,673,3068, 1010,995,703,1310,1150,849(2),3048(2),1484(2),1038(2),3047(2),1596(2),1178(2), 606(2),975(2),410(2) DJ=3.934E-08 DJK=-6.90E-08 DK=3.21E-08 REF=SHIMANOUCHI and Pliva et al J. Molec. Spetros 107,(1984),209 HF298=82.88 kJ REF=TRC Oct 1986 {HF298=83.2+/-0.3 kJ REF=ATcT B; HF298=85,10+/-8. kJ REF=Burcat G3B3 calc} AX LST SQ ERROR CP @ 200 K ***1.2%*** @ 6000 K 0.59%. C6H6 g 6/01C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.10809576E+01 2.07176746E-02-7.52145991E-06 1.22320984E-09-7.36091279E-14 2 4.30641035E+03-4.00413310E+01 5.04818632E-01 1.85020642E-02 7.38345881E-05 3 -1.18135741E-07 5.07210429E-11 8.55247913E+03 2.16412893E+01 9.96811598E+03 4 34504-50-2 C6H6+ Benzene Cation SIGMA=12 STATWT=2 IA=14.489 IB=15.6226 IC=30.1115 Nu=3246,3244,3237,3233,3225,3221,1684,1557,1463,14201395,1379,1225,1211,1075, 1031,1015,1011,1003,981,967,961,902,796,683,602,425,344,296,244 HF298=982.3 +/-0.3 kJ REF=ATcT B {HF298=990.4 +/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.58%. C6H6+ Benzene ion T07/10C 6.H 6.E -1. 0.G 298.150 6000.000 B 78.11129 1 1.13239951E+01 2.00455354E-02-7.17705183E-06 1.15647943E-09-6.91549506E-14 2 1.12647885E+05-3.86872855E+01-2.36187504E+00 5.07560177E-02-2.00023139E-05 3 -1.27433675E-08 9.63134196E-12 1.16788463E+05 3.37616629E+01 1.18142861E+05 4 497-20-1 C6H6 FULVENE (5-METHYLENE-1,3-CYCLOPENTADIENE) SIGMA=2 IA=10.2364 IB=22.0845 IC=32.3209 NU=3253,3247(2),3230,3220,3165,1720,1638,1553,1477,1389,1352,1268, 1117.5(2),1009,973,961,940,926,914,805,801,784,694,678,644,493,341,210.5 HF298=51.696+/-2. kcal REF=Burcat G3B3 {HF298=56.60+/-2.3 kcal REF=C.MELIUS DATABASE A70D; HF298=53.54 kcal REF=Roth et al Chem Ber. 124,(1991),2499} Max Lst Sq Error Cp @ 200 K 0.99% C6H6 Fulvene T12/10C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.14345282E+01 1.99371432E-02-7.13567060E-06 1.14951842E-09-6.87263886E-14 2 2.04411455E+04-3.86799524E+01 5.09714763E-01 2.58195980E-02 5.06504954E-05 3 -9.32593825E-08 4.15963672E-11 2.44318827E+04 2.30638077E+01 2.60142888E+04 4 695-85-8 C6H6 Benzvalene (Cyclopentene with CH conected to carbons 5, 1 and 2) SIGMA=1 A=0.253 B=0.177 C=0.131 NU=498.9,525,652,695,756,762,788,795,826,889,897,931, 952,956,1006,1090,1114,1123,1165,1196,1260,1318,1386,1601,3007.5(2),3035,3041, 3051,3065 scalled 0.8929 HF298=92+/-2 kcal REF=Wang & Law JPC 1001 (1997),3400. Gausiann94 HF/6-31G(d) calc + private communication. Max Lst Sq Error Cp @ 400 K ***1.0%. WARNING 1.6% Error at 200 K **** C6H6 Benzvalen T02/04C 6.H 6. 0. 0.G 298.150 6000.000 C 78.11184 1 1.18859885E+01 1.87773298E-02-6.69841929E-06 1.08549169E-09-6.53737102E-14 2 4.04476817E+04-4.23000157E+01-8.95191536E-01 2.53574082E-02 6.41883041E-05 3 -1.15420436E-07 5.17549322E-11 4.50723354E+04 2.98460408E+01 4.62959333E+04 4 4447-21-6 C6H6 1,3-Hexadiyne HCC-CC-CH2CH3 SIGMA=1 STATWT=1 IA=3.8553 IB=63.3025 IC=66.1170 Ir(CH3)=0.52427 ROSYM=3 [V(3)=1162.cm-1 REF=East Radom JCP,106, (1997),6655] Nu=3496,3141,3134,3062,3059,3030,2357,2181,1534,1524,1501,1436, 1367,1298,1185,1115,1086,962,794,694,685,669,576,571,482,360,254,239,137 HF298=93.777 kcal REF=Burcat G3B3 calc {HF298=90.8+/-5. kcal NIST94; HF298=95.0 kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.} Max Lst Sq Error Cp @ 5000 K 0.50% C6H6 1,3-Hexadiyn A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.16492306E+01 1.91179786E-02-6.79248428E-06 1.08835980E-09-6.48105723E-14 2 4.20820448E+04-3.42312621E+01 1.49404579E+00 4.73666457E-02-3.35829125E-05 3 8.79564694E-09 9.24848243E-13 4.49182853E+04 1.82483063E+01 4.71901493E+04 4 2809-69-0 C6H6 2,4 Hexadiyne CH3-CC-CC-CH3 SIGMA=2 STATWT=1 IA=1.0501 IB+IC=75.8356 Ir(CH3)=0.26257 ROSYM=3 V(3)=25. cm-1 REF=G3B3 One rotation only Nu=3096(4), 3034(2),2382,2280,1503(4),1445,1438,1303,1066(2),1059(2),962,673(2),564,373(2), 242(2),106(2) HF298=88.217 kcal REF=Burcat G3B3 calc {HF298=85.9+/-4. kcal REF=NIST 94; HF298=90.2 kcal REF=Luk'yanova et al Russ JPC 66,(1992),1083.; HF298=90. kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.} Max Lst Sq Error Cp @ 1300 K 0.57% C6H6 2,4-Hexadiy A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.02546916E+01 2.06082372E-02-7.38382179E-06 1.18968316E-09-7.11140162E-14 2 3.96350323E+04-2.57727679E+01 5.34555093E+00 1.96720327E-02 2.42747636E-05 3 -4.20607694E-08 1.73660983E-11 4.17845840E+04 3.30280048E+00 4.43922646E+04 4 628-16-0 C6H6 1,5-Hexadiyne HCC-CH2CH2-CCH SIGMA=2 IA=3.3213 IB=58.0865 IC=60.3753 Ir=9.12833 ROSYM=2 V(3)=1140 cm-1 NU=3495(2),3096,3075,3055,3046,2242(2), 1514,1505,1392,1326,1303,1218,1054,1025,984,956,778,627(2),604(2),503,495,383, 340,219,125 HF298=99.705 kcal REF=Burcat G3B3 calc {HF298=99.5+/-4. kcal REF=NIST 94; HF298=103.37+/-4.6 kcal Melius database P4A; HF298=99.0 kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.} Max Lst Sq Error Cp @ 6000 K 0.52% C6H6 1,5-Hexadi A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.27627347E+01 1.77516318E-02-6.31267704E-06 1.01181415E-09-6.02595474E-14 2 4.47746179E+04-3.91868742E+01 1.05462594E+00 5.30359803E-02-4.42294933E-05 3 1.60203849E-08-7.28253865E-13 4.78609473E+04 2.05280769E+01 5.01732177E+04 4 29776-96-3 C6H6 1,2,4,5-Hexatetraene H2C=C=CH-CH=C=CH2 SIGMA=2 STATWT=1 IA=2.5855 IB=61.9688 IC=63.4654 Ir=7.2925 ROSYM=1 {V3=259.cm-1 REF=Bronstein Exper Tables Rot Barr. Group II Mol & Rad Vol 24 Subvol C Springer 2002 #67 p.233} NU=3198(2),3162,3153,3132(2),2069,2043,1526,1487,1421,1290,1184,1123,1050,1032, 1030,934,898,879(2),678,555,541,492,370,334,240,125 HF298=94.701 kcal REF=Burcat G3B3 calc {HF298=94.5+/-3.5 kcal REF=Melius BAC/MP2 A72A+ NIST 94 HF298=98.0 kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.} Max Lst Sq Error Cp @ 6000 K 0.53% C6H6 1,2,4,5 A03/05C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.18041233E+01 1.90294928E-02-6.86057265E-06 1.10920501E-09-6.64442984E-14 2 4.23294268E+04-3.35946492E+01 3.10289191E+00 2.90180407E-02 1.88556724E-05 3 -4.87757671E-08 2.28149663E-11 4.53592635E+04 1.45726287E+01 4.76551215E+04 4 33142-15-3 C6H6 1,2-Hexadiene-5-yne H2C=C=C-CH2CCH SIGMA=1 IA=5.9124 IB=54.5806 IC=56.5001 NU=57.05,167,219,333,362,460,552.5,599,601,622,875,883,924,963,1035, 1037,1157,1231,1324,1395,1494,1506,1596,2079,2241,3022,3082,3143,3212,3495 HF298=99.534+/-8 kcal REF=Burcat G3B3 {HF298=98.6+/-5.6 kcal REF=Melius P13S 1988; HF298=82.7 kcal REF=NIST 94; HF298=87 kcal REF=Rosenstock et al Radiat. Phys. Chem. 20,(1982),7.} Max Lst Sq Error Cp @ 6000 K 0.51% C6H6 1,2-Hexadi T11/10C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.28917993E+01 1.87846596E-02-6.75323481E-06 1.09103560E-09-6.53558491E-14 2 4.43776462E+04-4.07135109E+01 2.21979932E+00 3.93045111E-02-4.49195341E-06 3 -2.49701907E-08 1.38867376E-11 4.77608479E+04 1.65546134E+01 5.00871676E+04 4 1517-14-2 & 5291-90-7 C6H6 3,4-DiMethylene-1-Cyclobutene SIGMA=2 STATWT=1 IA=15.0234 IB=19.8019 IC=34.8253 Nu=3254,3246.5(2),3226,3267.5(2),1783,1741,1561.5,1478,1461,1308, 1205,1166,1086,934,924,916,888,885,829,782,772,723.5,702.5,699,414.6,305,241,211 HF298=81.247+/-2. kcal REF=Elke Goos G3B3 {HF298=336. kJ REF=Roth et al Chem. Ber. 119,(1986),837} Max Lst Sq Error Cp @ 200 K 0.75%. C6H6 3,4-Dimethy T06/11C 6.H 6. 0. 0.G 200.000 6000.000 B 78.11184 1 1.18846230E+01 1.94000819E-02-6.91019620E-06 1.10955461E-09-6.61840646E-14 2 3.53276495E+04-3.95844044E+01 8.75438580E-01 3.19344033E-02 2.88422272E-05 3 -6.81200940E-08 3.18859041E-11 3.90691932E+04 2.11423417E+01 4.08848444E+04 4 10420-90-3 C6H6 1,3-Hexadiene-5-yne H2C=CH-CH=CH-CCH SIGMA=1 STATWT=1 IA=3.0670 IB=59.3820 IC=62.4490 Nu=3495,3251,3178,3168,3154,3151,2215,1709,1662,1473, 1346,1329,1199,1207,1051,1047,980.967,931.5,879,670.6,629,561,556,468,460.5,310, 210.6,141.7,134.5 hf298=82.096+/-2 kcal REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 6000 K 0.49%. C6H6 1,3-Hexadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 C 78.11184 1 1.22304631E+01 1.89883799E-02-6.73575131E-06 1.07834966E-09-6.41836493E-14 2 3.58932777E+04-3.78614683E+01 2.05823238E+00 3.89538627E-02-4.05258863E-06 3 -2.62016297E-08 1.47393810E-11 3.90476614E+04 1.64911833E+01 4.13120754E+04 4 6929-96-0 C6H6 1,3-Butadiene-2-Ethynyl (3-Methylene-1-penten-4-yne) CH2=CH-C(=CH2)-CCH SIGMA=1 STATWT=1 IA=17.6994 IB=23.8886 IC=41.5880 Nu=3495,3269,3259, 3178.5(2),3165,2226,1712.5,1656,1476,1436,1337,1330,1068,1028,954,946,919,777, 759.5,724,731,613,584,506,468,307.5,276,161.7,151 HF298=82.808+/-2. kcal REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 6000 K 048% C6H6 1,3-Butadie T06/11C 6.H 6. 0. 0.G 200.000 6000.000 C 78.11184 1 1.23218959E+01 1.88371054E-02-6.66549991E-06 1.06532424E-09-6.33348904E-14 2 3.62403313E+04-3.86746959E+01 7.44284205E-01 4.72659274E-02-2.19463897E-05 3 -9.84218905E-09 9.27385794E-12 3.95566017E+04 2.18137752E+01 4.16703657E+04 4 2348-49-4 C6H6N Aniline Radical C6H5NH* SIGMA=1 STATWT=2 IA=15.1532 IB=30.5442 IC=45.6974 Ir(NH)=0.3093 ROSYM=2 V(3)=1980. cm-1 Nu=3390,3221,3211,3198, 3190,3177,1608,1586,1507,1489,1377,1357,1326,1197.5,1182,1178.5,1097,1035, 991(2),967,909,833(2),779,685.5,675,619,535,490,419,390 REF=Burcat B3LYP/6-31Gd HF298=251.7+/-3.3 kJ REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012),182. {HF298=244.3+/-4.2 kJ REF=Luo Compreh. Handbook Chem Bond Ener. CRC 2007.} Max Lst Sq Error Cp @ 200. K 0.89%. C6H6N C6H5-NH* T01/13C 6.H 6.N 1. 0.G 200.000 6000.000 B 92.11858 1 1.39474934E+01 2.01870702E-02-7.29082799E-06 1.18197737E-09-7.09891489E-14 2 2.36374143E+04-5.10794741E+01-7.66635021E-01 3.60518620E-02 4.24413080E-05 3 -9.21657497E-08 4.23939386E-11 2.86857144E+04 3.03309415E+01 3.02723793E+04 4 22357-03-5 C6H6N2 TriEthyleneDiAmine tricyclo N(CH=CH)3N SIGMA=3 STATWT=1 IA=26.8107 IB=IC=27.866 Nu=3249,3241(2),3219,3216.2(2),1684,1634.5(2),1349,1288.6(2), 1174.4(2),1163,1036(2),998,957.6(2),915(2),881,876,806,779.6(2),741(2),724,659, 472(2),448,440.8(2) HF298=126.834+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K ***1.2%*** @ 6000 K 0.52%. C6H6N2 triCyclo T 6/16C 6.H 6.N 2. 0.G 200.000 6000.000 B 106.12532 1 1.56094700E+01 2.18342776E-02-7.88527453E-06 1.27822050E-09-7.67617937E-14 2 5.64501351E+04-6.32904772E+01-3.18011382E+00 5.18744801E-02 2.59568684E-05 3 -8.73785241E-08 4.34872213E-11 6.23902929E+04 3.82033483E+01 6.38249826E+04 4 18715-38-3 C6H6N2 3-HexeneDiNitrile NC-CH2CH=CHCH2-CN cis SIGMA=2 STATWT=1 IA=17.893 IB=99.1974 IC=107.9799 Nu=3196,3177,3110,3101,3039.5(2),2373.6(2),1750,1494, 1481,1443,1354,1330,1306,1251,1243,1098,1017,990,972,937,933(2),715,604,545,505, 392,372,365,245,179,152,55.37,26.88 HF298=68.328+/-2. kcal REF=Burcat G3B3 {HF298=279.81 kJ trans REF=Wikipedia Joback Method 3/2016} Max Lst Sq Error Cp @ 1300 K 0.54%. C6H6N2 3-HexeneD T 6/16C 6.H 6.N 2. 0.G 200.000 6000.000 B 106.12532 1 1.44560570E+01 2.28460347E-02-8.23654366E-06 1.33291479E-09-7.99298078E-14 2 2.83825743E+04-4.58584395E+01 4.49058668E+00 3.34409770E-02 2.11181790E-05 3 -5.27802283E-08 2.40490187E-11 3.19681621E+04 9.71376454E+00 3.48870050E+04 4 88-74-4 C6H6N2O2 o-NitroAminoBenzen C6H4-1-NH2-2-NO2 SIGMA=1 STATWT=1 IA=36.0684 IB=66.1652 IC=102.2336 Ir(NH2)=0.3 ROSYM=2 V(3)=270. Ir(NO2)=5.96 ROSYM=2 V(3)=900. Nu=3741,3580,3247,3217,3198,3180,1685,1631,1622,1582,1525,1490,1403, 1395,1315,1306,1196,1185,1116,1078,1031,987,972,884,853,832,784,753,704,683,605, 570,546,538,436,406,389,302,247,176,[82.8,37.84 inter rotors] REF=Burcat B3LYP/ 6-31G(d) HF298=15.72+/-3. kcal REF=Keshawarz & Tehrani Propel. Explos. Pyrotec 32(2),(2007),155 "exper" based on HF298(solid)=-6.2+/-0.1 kcal REF=Lebedeva et al Russ JPC 45,(1971),561 [HF298=14.1 kcal REF=Keshvarz Tehrani ibid, formula; HF298=15.0+/-1. kcal Pedley Rylance 1977; HF298=17.1 REF=NIST 94; HF298=32.00 kcal REF=RMG Green] Max Lst Sq Error Cp @ 6000 K 0.50%. C6H6N2O2 NitroAm T11/15C 6.H 6.N 2.O 2.G 200.000 6000.000 B 138.12412 1 1.88262088E+01 2.33069222E-02-8.46503648E-06 1.37578859E-09-8.27306360E-14 2 -4.30698890E+02-7.16914084E+01 8.78997101E-01 5.68978356E-02 1.03799016E-06 3 -5.09349482E-08 2.70812777E-11 5.19826303E+03 2.45870211E+01 7.91056599E+03 4 99-09-2 C6H6N2O2 m-NitroAminoBenzen HF298=62.5+/-1.8 kJ REF=Nishiyama Sakiyama Seki Bul. Chem. Soc. Japan 56,(1983),3171 {HF298=62.34+/-1.7 kJ REF=Osmont Catoire et al C&F 151,(2007),262} 100-01-6 C6H6N2O2 p-NitroAminoBenzen C6H4-1-NH2-4-NO2 SIGMA=2 STATWT=1 IA=21.4461 IB=102.2246 IC=123.6226 Ir(NH2)=0.3 ROSYM=2 V(3)=470. Ir(NO2)=5.96 ROSYM=2 V(3)=1400. cm-1 Nu=3683,3579,3250(2),3190.6(2),1695,1663,1659,1605,1552,1493, 1395,1391,1346,1342,1216,1159,1142,1082,1026,982,968.5,876,850,823.5(2)759,702, 649,644,540,513,464,425.5,395,368,365,293,227,[113,74.3 int rot] REF=Burcat G3B3 HF298=55.2+/-1.8 kJ REF=Nishiyama Sakiyama Seki Bul Chem Soc Japan 56, (1983),3171 {HF298=53.59+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.50% p-C6H6N2O2 Nitro T11/15C 6.H 6.N 2.O 2.G 200.000 6000.000 B 138.12412 1 1.92265914E+01 2.29514935E-02-8.33742294E-06 1.35518648E-09-8.14970528E-14 2 -1.82271671E+03-7.53124550E+01 5.56863504E-01 5.98899013E-02-4.83913754E-06 3 -4.59958728E-08 2.55025969E-11 3.93265816E+03 2.43535687E+01 6.63899616E+03 4 3058-38-6 C6H5N6O6 TATB 1,3,5-triAmino-2,4,6-trinitroBenzene HF298=-0.7 kcal REF=Osmont, Catoire et al C&F 151,(2007),262 [HF298=11.8 kcal REF=NIST 94; HF298=14.48 kcal REF=Geen RMG 2013; HF298=-0.334 kcal REF=Eli Friedman BLAKE program 1982] HF298(solid)=-17.85 kcal REF=Baroody & Peters, Webbook 108-95-2 C6H5OH PHENOL IA=14.854 IB=32.045 IC=46.8942 Ir=0.1336 ROSYM=2 V(2)=1212.95 cm-1 NU=3087,3063,3027,1603,1501,1261,1168,1025,999,823,526,958,817,409,973, 881,751,686,503,225,3070,3049,1610,1472,1343,1277,1150,1070,619,403,3656,1176. HF298= -96.4 kJ. HF0=-77.83 kJ REF=BURCAT,ZELEZNIK & MCBRIDE NASA TM-83800 1985 {-92.864+/-8. kJ REF=Elke Goos G3B3} MAX LST SQ ERROR Cp @ 200 K 0.76% C6H5OH,phenol g 8/00C 6.H 6.O 1. 0.G 200.000 6000.000 B 94.11124 1 1.41552427E+01 1.99350340E-02-7.18219540E-06 1.16229002E-09-6.97147483E-14 2 -1.81287441E+04-5.17984911E+01-2.90978575E-01 4.08562397E-02 2.42829425E-05 3 -7.14477617E-08 3.46002146E-11-1.34129780E+04 2.68745637E+01-1.15940687E+04 4 24599-57-3 C6H6O 2,4-cyclohexadiene 1-one. SIGMA=1. STATWT=1 IA=16.2138 IB=31.3541 IC=47.0631 NU=69,271,447,454,494,544,579,725,750,820,950,954,961,992,1007,1023, 1170,1203,1204,1259,1351,1415,1438,1462,1626,1711,1765,3029,3051,3175,3180,3206, 3217 HF298=-21.63 kJ HF0=-3.31 kJ REF=R. Janoschek J.Mol.Struct 661-2,(2003) ,635 Max Lst Sq Error Cp @ 200 K 0.67% C6H6O 2,4-cyclo T06/03C 6.H 6.O 1. 0.G 200.000 6000.000 B 94.11124 1 1.26746353E+01 2.18954738E-02-7.93048713E-06 1.28766673E-09-7.74049768E-14 2 -8.76791877E+03-4.29349247E+01 1.42905833E+00 2.75022373E-02 4.89356224E-05 3 -8.89267073E-08 3.89096730E-11-4.52491549E+03 2.10316391E+01-2.60147621E+03 4 291-70-3 C6H6O Oxepin (cyclohepta-oxo) SIGMA=2 STATWT=1 IA=21.1259 IB=22.1924 IC=40.5857 Nu=3198,3192,3172.5,3170,3162,1716,1681,1646,1478,1444,1378,1280, 1245(2),1102,993.4(2),983,940,927,921,909,846,775,769.5,756,634,452,401,370,256, 180 HF298=21.438 +/-2 kcal REF=Burcat G3B3 {HF298=60.0 kJ estimated by Dorefeeva Thermochim Acta 200,(1992),121} C6H6O Oxepin H T 6/12C 6.H 6.O 1. 0.G 200.000 6000.000 B 94.11124 1 1.30441113E+01 2.14261846E-02-7.72980856E-06 1.25186000E-09-7.51213526E-14 2 4.52121573E+03-4.65094413E+01 1.21185154E+00 2.79834967E-02 5.21702283E-05 3 -9.59137898E-08 4.24654392E-11 8.89144079E+03 2.04709926E+01 1.07879589E+04 4 120-80-9 C6H6O2 1,2-Benzene-diol (Catechol) Sigma=2 STATWT=1 IA=24.7283 IB=37.5066 IC=62.7554 Nu=3844,3785,3216,3207,3192,3166,1670,1666,1560,1518,1413,1370,1317, 1288,1216,1182,1173,1115,1057,958,912,862,840,787,752,698,590,568,560,461,448, 426,311,300,221,188 HF298=-279.19+/-8. kJ REF=Burcat G3B3 Thermal electron {HF298=-281.+/-1.2 kJ REF=Sabbah & Buluku Can. J Chem 69,(1991),481; HF298=-277.8+/-2 kJ REF=Finch Gardner Wu Thermochim Acta 66,(1983),333 thermal electron} Max Lst Sq Error Cp @ 6000 K 0.47%. C6H6O2 1,2-Cate T 5/15C 6.H 6.O 2. 0.G 200.000 6000.000 C 110.11064 1 1.59219847E+01 2.10678150E-02-7.50190455E-06 1.20511693E-09-7.19323304E-14 2 -4.07142843E+04-6.03328271E+01 7.85298618E-02 5.12702757E-02 1.47107764E-07 3 -4.51081632E-08 2.42333296E-11-3.58044630E+04 2.44443591E+01-3.35786474E+04 4 36112-26-2 C6H5OOH Hydroxy-Peroxy-Phenyl SIGMA=1 STATWT=1 IA+16.6314 IB=52.9622 ic=70.3370 Ir(OOH)=3.907 ROSYM+2 [V(3)=1172. cm-1 REF=Sebbar et al PCCP 4, (2002),3691] Ir(OH)=0.1544 ROSYM=1 [V(3)=2878 cm-1 REF=Sebbar et al PCCP 4, (2002),3691.] Nu=3690,3256,3217,3209,3194,3186,1657,1655,1536,1505,1414,1366, 1348,1241,1191,1189,1110,1054,1014,985,967,962,902,840,815,764,700,628,600,513, 441,420,262,237 HF298=-0.64 kcal REF=Burcat G3B3 calc {HF298=-2.68 kcal ** Error in Units?** REF=Sebbar et al PCCP 4,(2002),3691} Max Lst Sq Error Cp @ 200 K 0.71%. C6H5OOH hydroper T03/06C 6.H 6.O 2. 0.G 200.000 6000.000 B 110.11064 1 1.61396041E+01 2.08447848E-02-7.64070773E-06 1.24667046E-09-7.51132000E-14 2 -7.68952573E+03-5.95754960E+01 2.63159057E-01 4.23800271E-02 3.05412431E-05 3 -8.13196326E-08 3.86504418E-11-2.41155401E+03 2.73095957E+01-3.22058666E+02 4 608-80-0 C6H6O6 HexaHydroxyBenzene C6(OH)6 SIGMA=12 STATWT=1 IA=77.5262 IB=78.8204 IC=156.0403 [Ir(OH)=0.14246 ROSYM=1 V(3)=1100. cm-1]x6 Nu=3806,3799,3779, 3768,3755,1709,1699,1579,1560,1491,1425,1373,1345,1330,1291,1287,1219,1196,1153, 1120,993,958,768,619(2),591,582,544,539,472,465,436,396,379,362,330,325,319.5, 286,277.5(2),[266,207,198,188,145,136 internal rot] REF=Burcat B3LYP/6-31G(d) HF298=-232.80 kcal REF=RMG Greene 2013 {HF298=-232.7 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.31%. C6(OH)6 C6(OH)6 T 4/16C 6.H 6.O 6. 0.G 200.000 6000.000 B 174.10824 1 2.71135051E+01 1.81480349E-02-6.24227049E-06 9.80251569E-10-5.76144075E-14 2 -1.27450456E+05-1.10535997E+02-7.03274627E+00 1.61445470E-01-2.50379229E-04 3 1.97084051E-07-6.11756389E-11-1.20376281E+05 5.40205680E+01-1.17148840E+05 4 207803-58-5 C6H7 1,4-CYCLOHEXADIENE-6-yl STATWT=2 SIGMA=2 IA=15.7292 IB=16.0317 IC=31.2577 NU=3213,3195.5(2),3174,3171,2928,2916,1628,1564,1474,1470,1433,1381, 1324,1208,1190,1180,1124,999,994,976,973,963,945,876,770,725,641,592,566,527, 383,182 HF298=50.388+/-2 kcal REF=Burcat G3B3 HF298=208+/-8. kJ REF=Gao, Marshall et al JPC A 113,(2009),6955; HF298=209.+/-5 kJ REF=James & Stuart Trans Faraday Soc 64,(1968),2752; HF298=47.942+/-8.31 kcal REF= Melius BAC/MP4 Database Max Lst Sq Error Cp @ 200 K ***1.0%***. C6H7 1,4-Cycloh T 8/10C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1 1.14416904E+01 2.28023386E-02-8.21084119E-06 1.32793102E-09-7.96046682E-14 2 1.95096674E+04-3.89180376E+01 9.89769161E-01 2.08229745E-02 7.09544962E-05 3 -1.14720397E-07 4.92346711E-11 2.37120517E+04 2.20321792E+01 2.53560814E+04 4 12169-67-4 C6H7 Cy-1,3-Hexadiene-5-yl (2,4-Hexadiene-1-yl) SIGMA=1 STATWT=2 IA=15.7238 IB=16.0373 IC=31.2576 Nu=3313,3190.5(2),3171(2),2929,2918,1628,1564,1474,1470, 1433,1381,1324,1208,1190,1180.5,1124,999,994,974.5(2),964,945,876,770,725,641, 592,566,527.5,383,182 HF298=50.386+/-2 kcal REF=Burcat G3B3 {HF298=48.64 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K ***1.0%*** @ 6000 K 0.57%. C6H7 cy-1,3-Hex T 4/14C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1 1.14473611E+01 2.27596913E-02-8.18710513E-06 1.32321823E-09-7.92867477E-14 2 1.95119091E+04-3.82401852E+01 9.93001640E-01 2.07756482E-02 7.11389647E-05 3 -1.15022458E-07 4.93787223E-11 2.37110841E+04 2.27143697E+01 2.53550749E+04 4 N/A C6H7+ C6H7 1,4-CYCLOHEXADIENE-6-yl STATWT=1 SIGMA=2 IA=15.4915 IB=15.8596 IC=30.8631 Nu=3242,3239.5,3221(2),3212,2724(2),1654.5,1586.5,1502.5,1488,1433, 1373,1322,1220.5,1213,1160.4(2),1072,1048,1021,1010,1000(2),901,855,803,661, 594.6,589,423,331,217 HF298=878.1+/-8. kJ REF=Burcat G3B3 thermal electron {HF298=842. kJ estim REF=Anicich et al JPC 88,(1984),4608 probably stationary electron} Max Lst Sq Error Cp @ 1300 K 0.67%. C6H7+ 1,4 cycloh T01/12C 6.H 7.E -1. 0.G 298.150 6000.000 B 79.11923 1 1.09123050E+01 2.33846328E-02-8.44681225E-06 1.36898972E-09-8.21878073E-14 2 9.99114716E+04-3.68235084E+01-2.80521377E+00 4.89071837E-02-6.43809191E-06 3 -2.69426602E-08 1.44157096E-11 1.04376474E+05 3.72195856E+01 1.05610553E+05 4 465500-32-7 C6H7 1,3,5-HEXATRIENE-6-YL RADICAL SIGMA=1 STATWT=2 Ia=3.0728 Ib=60.6518 Ic=63.7246 Ir(CH2=CH)=2.9265 ROSYM=1 [V(3)=994. cm-1 REF=Xuedong IJQC 69,(1998), 659 as in 1,3 pentadiene] Ir(*CH=CH-)=2.8708 ROSYM=1 V(3)=994. cm-1 Nu=3255,3249,3166(2),3155,3147,3113,1706,1668,1630,1472,1345,1337,1316,1260, 1204,1129,1053,989,973,923,914,880,871,684,636,523,446,339,263,222 HF298=431.39 kJ HF0=446.41 kJ REF=Burcat G3B3 calc with QCISD/SCF=QC {HF298 =389.15 KJ REF=THERM from 1,3,5-Hexatriene} Max Lst Sq Error Cp @ 6000 K 0.49%. C6H7 1,3,5 Hexat A03/05C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1 1.26756164E+01 2.04172005E-02-7.25924649E-06 1.15611123E-09-6.84356944E-14 2 4.62236276E+04-3.66322038E+01 2.82605342E+00 3.48404920E-02 1.31406933E-05 3 -4.68820461E-08 2.29960533E-11 4.94582065E+04 1.70295025E+01 5.18836511E+04 4 136202-28-3 C6H7-1 CY-C5H5-CH2* 1-Methenyl-2,4-Cyclopentadiene -CH(-CH2*)CH=CH-CH=CH- cyclo SIGMA=1 STATWT=2 IA=11.6840 IB=22.3382 IC=30.5303 Ir=0.2886 ROSYM=2 V(3)=280 cm-1 (as in C4H7) Nu=3051,3049,3044,3027,3018,2957,2838,1623,1558, 1423,1370,1289,1269,1211,1108,1087,1055,1008,969,963,952,938,827,771,762,737, 694,551,525,473,281,165 HF298=79.85+/-1.5 kcal REF=C. Melius BAC/MP4 P72JB Max Lst Sq Error Cp @ 200 K 0.90% C6H7 C5H5-1-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1 1.27079227E+01 2.13529273E-02-7.71585835E-06 1.25058460E-09-7.50743824E-14 2 3.41136541E+04-4.24117660E+01 1.64289716E+00 2.65257755E-02 5.29482958E-05 3 -9.65595872E-08 4.29631206E-11 3.82157747E+04 2.03616391E+01 4.01818508E+04 4 189101-98-2 C6H7-3 CY-C5H5-3-CH2* 3-Methenyl-2,4-Cyclopentadiene SIGMA=1 STATWT=2 IA=10.4426 IB=24.0148 IC=33.9472 Ir=0.2750 ROSYM=2 V(3)=280 cm-1 as in C4H7 Nu=3052,3037,3027,3018,2972,2865,2845,1462,1440,1415,1391,1303,1293,1238,1188, 1109,1044,966,906,901,879,875,873,741,687,667,610,553,527,483,328,321 HF298=59.11+/-4.6 kcal REF=C. Melius P72JA {HF298=54.10 kcal REF=THERGAS; HF298=54.34 kcal PM3 HF298=59.17 kcal AM1 REF=Chem-3D} Max Lst Sq Error Cp @ 200 K 0.78%. C6H7 C5H5-3-CH2 A03/05C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1 1.31180563E+01 2.10247437E-02-7.60660029E-06 1.23388906E-09-7.41144871E-14 2 2.35701438E+04-4.51867987E+01-4.65377649E-02 3.96188470E-02 2.21522238E-05 3 -6.60053606E-08 3.19768019E-11 2.79177074E+04 2.66778342E+01 2.97451371E+04 4 72348-44-8 C6H7-1 Cy-C5H4-1*-CH3 1-Methyl-2,4-Cyclopentadiene-1-yl SIGMA=2 STATWT=2 IA=10.2931 IB=24.4197 IC=34.2002 Ir=0.4892 ROSYM=3 [V(3)=700 cm-1 REF=Sebbar & Bozzelli JPC A 108,(2004),8353 supplement] Nu=3055,3045,3033,3028, 2926,2893,2850,1467,1452,1436,1410,1397,1383,1252,1213,1167,1049,1003,977,919, 899,858,856,835,685,671,650,586,548,481,309,206 REF=Melius P72JC HF298=52.822 +/-2 kcal REF=Burcat G3B3 {HF298=54.20+/-3. kcal REF=Melius Bac/MP4 P72JC} Max Lst Sq Error Cp @ 200 K 0.63%. C6H7 C5H4-1-CH3 T 1/12C 6.H 7. 0. 0.G 200.000 6000.000 B 79.11978 1 1.28996538E+01 2.12183240E-02-7.67565006E-06 1.24495899E-09-7.47731827E-14 2 2.05119449E+04-4.47534535E+01 5.64034275E-01 3.84201803E-02 1.94958520E-05 3 -5.95545053E-08 2.86869522E-11 2.46369899E+04 2.27464371E+01 2.65809107E+04 4 49762-87-0 C6H7-1+ Cy-C5H4-1*-CH3+ 1-Methyl-2,4-Cyclopentadiene-1-yl cation SIGMA=2 STATWT=1 IA=10.916 IB=23.69 IC=34.1052 Ir=0.4892 ROSYM=3 V(3)=280. cm-1 Nu=3286,3282.5,3264,3256,3189,3022,2973,1647,1598,1505,1429,1394,1344,1312,1310, 1186,1127,1124,1010,989,965,959,919,871,782,729,628,577,528,375,342.5,152 HF298=1004.62+/-8. kJ REF=Burcat G3B3 thermal electron convention {HF298=227. kcal REF=Eraslan & Brown C&F 74,(1988),19 estimated, probably statinary elect- ron convent.} Max Lst Sq Error Cp @ 1300 K 0.59%. C6H7+ 2,4-Cyclo T 1/12C 6.H 7.E -1. 0.G 298.150 6000.000 B 79.11923 1 1.15301772E+01 2.20123236E-02-7.86460291E-06 1.26528409E-09-7.55727897E-14 2 1.15205971E+05-3.71651445E+01-1.46108993E+00 5.01602170E-02-1.75649676E-05 3 -1.40098641E-08 9.74331371E-12 1.19211756E+05 3.19146326E+01 1.20827325E+05 4 62-53-3 C6H5NH2 liquid ANILINE DATA TAKEN FROM TRC 6/90 HF298=7.529 kcal Max Lst Sq Error Cp @ 420 K 0.43% C6H5NH2(L) anilin P 6/95C 6.H 7.N 1. 0.C 267.130 460.000 B 93.12652 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 4.76544974E+01-3.11868497E-01 1.30585811E-03 3 -2.19040282E-06 1.31395681E-09-4.38670916E+03-1.96839076E+02 3.78855759E+03 4 62-53-3 C6H5NH2 ANILINE (PhenylAmine) C6H5NH2 SIGMA=2 STATWT=1 A=0.18771 B=0.08552 C=0.05928 Ir(NH2)=0.2827 ROSYM=2 V(3)=1989. cm-1 REF=cccbdb.NIST.gov/ alldata2/asp?/casno=62533 Nu=3643,3545,3211,3193,3187,3170.5(2),1695,1668,1647, 1552,1520,1378,1369,1317,1212,1190,1151,1080,1057,1012,975,945,878,836,827,764, 705,636,632,537,509,418,363,(286=inter. rot.),225 HF298=87.04+/-0.88 kJ REF=Hatton Hildenbrand Sinke & Stull, JC Eng. Data 7,(1962),229 Max Lst Sq Error Cp @ 200 K 0.71% C6H7N Aniline T02/12C 6.H 7.N 1. 0.G 200.000 6000.000 B 93.12652 1 1.40259856E+01 2.24205863E-02-8.00979253E-06 1.28917984E-09-7.70419644E-14 2 3.75998050E+03-5.24395750E+01-4.73668027E-01 3.99580121E-02 3.36490089E-05 3 -8.14187230E-08 3.79342873E-11 8.67936395E+03 2.74201260E+01 1.04684461E+04 4 291-69-0 C6H7N cy-1H-Azepine SIGMA=1 STATWT=1 IA=21.7364 IB=22.1072 IC=39.8520 Nu=3427,3189,3182,3179,3165,3158,3153,1670,1666,1560,1499,1450,1438,1376,1260, 1258,1243,1114,1096,1010,990,972,966,949,898,879,822,783,762,709,630,449,432, 359,262,248 HF298=63.247+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.88%. C6H7N 1H-Azepine T12/14C 6.H 7.N 1. 0.G 200.000 6000.000 B 93.12652 1 1.30234205E+01 2.39576219E-02-8.60372772E-06 1.38917876E-09-8.31871681E-14 2 2.53492288E+04-4.69417930E+01 1.01826005E+00 2.64891677E-02 6.60161974E-05 3 -1.12975499E-07 4.91351798E-11 2.99628039E+04 2.19623767E+01 3.18269445E+04 4 9046-47-3 [C6H7O11N3]n Tri Nitro Cellulose [C6H7O2(NO3)3]n 14.13%N STATWT=1 SIGMA=1 A B3LYP calculation of C6H7O11N3 + H and OH terminators -H2O value from RRHO values of Cp, S and H-H298 of the Cellulose Nitrate. HF298=-156.2+/-8.5 kcal REF=Eli Friedmann Blake Program Aberdeen Proving Grounds, MD 1987. Based on Jessup & Prosen J Res. NBS 44,(1950),387 {HF298=-155.7 kcal REF=Purdue Univ Thermochem Database for PEP prog No Source given} HF298=>-678.3 kJ REF=Akhavan The Chemistry of Explosives The Royal Society of Chemistry 1998} Max Lst Sq Error Cp @ 200 K 0.32% @ 1800 K ******? C6H7O5(NO2)3 C T 7/10C 6.H 7.O 11.N 3.G 200.000 6000.000 E 297.13340 1 4.83471632E+02-7.12817372E-01 3.61866861E-04-7.27360812E-08 5.06439802E-12 2 -2.72291069E+05-2.67125054E+03 4.69534423E+00 9.25489601E-02 2.89557717E-05 3 -1.19306239E-07 5.79556010E-11-8.41632854E+04-5.91311936E-01-7.86024432E+04 4 638-21-1 C6H7P Phenyl-Phosphin C6H5-PH2 SIGMA=2 STATWT=1 IA=15.3452 IB=56.2938 IC=70.8797 Ir(PH2)=0.4 estim ROSYM=2 V(3)=94.2 cm-1 Nu=3207,3197,3190, 3180.5,3176,2393,2368,1646,1631,1526,1478,1358,1328,1213,1188.5,1129.51120,1105, 1051,1015,1005,978,937,872,864,837,741,709,702,632,454,412,389,254,165,[50.2 int rotation] HF298=126.771+/-8. kJ REF=Burcat G3B3 {HF298=125.7 kJ G3X REF=Dorofeeva & Moiseeva JPC A 110(28),((2006),8925; HF298=128 kJ estim REF=Lias et al JPCRD 17,(1988) Suppl 1} Max Lst Sq Error Cp @ 200 K 0.81%. C6H7P C6H5-PH2 T 8/16C 6.H 7.P 1. 0.G 200.000 6000.000 B 110.09354 1 1.41455132E+01 2.29557748E-02-8.34640121E-06 1.35868399E-09-8.18204848E-14 2 8.42858610E+03-5.05247220E+01 1.62160503E+00 2.78941615E-02 6.06989078E-05 3 -1.06972374E-07 4.67894504E-11 1.31767084E+04 2.09188647E+01 1.52469618E+04 4 176249-38-0 C6H7P+ Phenyl-Phosphin cation C6H5-PH2+ SIGMA=2 STATWT=2 IA=15.8118 IB=53.6628 IC69.1593 for Ir the vibration was used Nu=3233,3228,3216, 3206.1(2),2530,2485,1627,1555,1497,1463,1385,1326,1226,1195,1135,1124,1063, 1029(2),1002,999.5,960,833,776,770,719,649,608,595,422,405,384,245,228,148 HF298=953.638+/-8 kJ thermal electron REF=Burcat G3B3 {HF298=945 kJ estim REF=Lias et al JPCRD 17,(1988) Suppl 1} Max Lst Sq Error Cp @ 1300 K 0.60%. C6H7P+ C6H5-PH2+ T 8/16C 6.H 7.P 1.E -1.G 298.150 6000.000 B 110.09299 1 1.47914716E+01 2.26957004E-02-8.22215731E-06 1.33527824E-09-8.02790619E-14 2 1.07804626E+05-5.39112175E+01-3.22925257E+00 7.06608851E-02-5.03519056E-05 3 1.15354379E-08 1.90484907E-12 1.12938941E+05 3.97748894E+01 1.14695634E+05 4 N/A C6H7P- Phenyl-Phosphin anion C6H5-PH2- SIGMA=2 STATWT=2 IA=15.6504 IB=56.1092 IC=71.0658 Ir(PH2)=0.4 estim ROSYM=2 V(3)=1200. cm-1 Nu=3166, 3148,3134,3108,3093.5,2060.5,1912,1607,1507,1478.5,1389,1361,1281,1188,1121, 1108,1066,986,978,917,899,766,748,704,681.5,657,647,624,522,420,397,335.5,244, 185,[107 internal rotation] HF298=162.364+/-8. kJ Thermal Electron REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.57%. C6H7P- C6H5-PH2- T 8/16C 6.H 7.P 1.E 1.G 298.150 6000.000 B 110.09409 1 1.65915437E+01 2.08591174E-02-7.61233504E-06 1.24231298E-09-7.49449602E-14 2 1.21345454E+04-6.30775892E+01-4.20528995E+00 8.32730968E-02-7.82082934E-05 3 3.64077532E-08-6.26157259E-12 1.77023409E+04 4.32906913E+01 1.95277894E+04 4 287-12-7 C6H8 DIHYDROBENZVALENE SIGMA=1 STATWT=1 A=221 B=0.165 C=0.122 Nu=3080, 3066,2994,2993,2914,2894,2993,2914,2894,2880,2866,1485,1461,1416,1317,1300,1272, 1223,1222,1191,1148,1121,1105,1060,994,982,972,940,884,879,827,821,790,758,743, 707,633,437,227.6 scalled 0.8929 HF298=55+/-2 kcal REF=Gaussian 94 HF/3-21-G Wang & Law JPC 101 (1997),3400/3 + private communication Max Lst Sq Error Cp @ 400 K ***1.06% WARNING 1.7% Error at 200 K*** C6H8 T02/04C 6.H 8. 0. 0.G 298.150 6000.000 C 80.12772 1 1.28729403E+01 2.38087609E-02-8.69023186E-06 1.41812611E-09-8.55395874E-14 2 2.09789566E+04-4.90200962E+01 6.73185642E-01 1.27777539E-02 1.15643866E-04 3 -1.73057475E-07 7.32867255E-11 2.61939628E+04 2.39322490E+01 2.76769166E+04 4 96-38-8 C6H8 5-Methyl-1,3-CYCLOPENTADIENE 1,3-C5H5-5-CH3 SIGMA=1 STATWT=1 IA=11.9702 IB=23.7336 IC=32.1443 Ir=0.5268 ROSYM=3 V3=525. cm-1 REF=CH3-CH... Bozzelli JPC A 108,(2004),8353 suppl. NU=3239,3231,3215,3206,3129,3115,3050,2993,1663, 1578,1530(2),1438,1417,1333,1300,1278,1153,1124,1105,1088,1032,1004,960,952(2), 874,810,785,721,717,561,542,293,268 HF298=112.2 kJ HF0=135.27 kJ REF=Burcat G3B3 calc {HF298=103.3 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.94% C6H8 2,4-C5H5-1CH3A03/05C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1 1.12002638E+01 2.50104924E-02-8.94914815E-06 1.44109704E-09-8.61256818E-14 2 7.66096956E+03-3.68265351E+01 2.93206487E+00 1.12663266E-02 9.41193663E-05 3 -1.36178031E-07 5.64768524E-11 1.15372662E+04 1.42303662E+01 1.35013031E+04 4 3727-31-9 C6H8 3-METHYL-1,3-CYCLOPENTADIENE (CH3-C5H5) STATWT=1 SIGMA=1 IA=10.6067 IB=25.9307 IC=35.9307 Ir(CH3)=0.3793 ROSYM=3 V(3)=525. cm-1 Nu=3237,3223, 3204,3223,3080,3047,3034,3024,1696,1599,1522,1511,1453,1443,1407,1310,1279,1222, 1133,1118,1081,1030,984,950,944,936,915,820,754,707,618,578,369,321,233 HF298=99.303 kJ REF=Burcat G3B3 calc {HF298=102.0 KJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.78% C6H8 3-CH3-1,3C5H5T 1/07C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1 1.11438571E+01 2.51265706E-02-9.00536078E-06 1.45167109E-09-8.68188102E-14 2 6.15685018E+03-3.61900531E+01 3.15023799E+00 1.30929547E-02 8.49819174E-05 3 -1.23780433E-07 5.11852420E-11 9.89179835E+03 1.29939079E+01 1.19433443E+04 4 2235-12-3 and 821-07-8 and 2612-46-6 1,3,5-C6H8 1,3,5 HEXATRIENE EQUILIBRIUM MIXTURE OF THREE ISOMERS TTT, TTC and CTC REF=PRIVATE COMMUNICATION FROM J.D. VAUGHAN. CFF/PI CALCULATIONS WERE USED FOR VIBRATIONS AND MMP2 CALCULATIONS WERE USED FOR HF298. HF298=152.58 KJ VAL FOR TTT NU=3098.3,3091.4,3082.2,3078.8,3063.2(2),2988(2),1664.2,1645.5, 1594.85,1445.4,1419.4,1350,1310,1306,1289,1206.4,1172.9,1082.25,1051,990.43, 952.4,949.25,946.5,858.82,643.67,611.92,589.23,461,393.4,242,214.4,179.7,101.53, 941 IAIBIC=13505.E-117 SIGMA=2 VAL FOR TTC T0=1232.18 NU=3096.3,3084.6,3083.8, 3078.8,3063.2,3062.6,2988(2),1668.6,1640.2,1607.7,1448.22,1437,1341.8,1321.45, 1299.5,1288.5,1200,1089.37,1070,1041.3,1001.34,982.44,953.2,950,940.4,864,649.2, 647,601.84,492.1,383.1,279.23,187.85,171.2,136 IAIBIC=19687.E-117 SIGMA=1 VAL FOR CTC T0=1376.0 NU=3089.7,3084.2,3083.5,3078.82,3062(2),2988.3(2),1669.7, 1645.28,1614.83,1452,1444.36,1345.43,1337.46,1290,1284.7,1142,1042.65,1041, 1018.4,1017.9,955.3,954,950,868.2,658.3,650.2,593.2(2),324.3,257.5,243.73, 221.73,93.59 IAIBIC=17093.E-117 SIGMA=2 Max Lst Sq Error Cp @ 6000 K 0.57%. C6H8 L 8/89C 6H 8 0 0G 200.000 6000.000 B 80.12952 1 0.13184588E+02 0.24023820E-01-0.86729021E-05 0.14049681E-08-0.84315805E-13 2 0.11858656E+05-0.45629943E+02 0.38587790E+01 0.15885821E-01 0.81120967E-04 3 -0.12184205E-06 0.50832636E-10 0.15950538E+05 0.10384627E+02 0.18307022E+05 4 592-57-4 C6H8 1,3-CYCLOHEXADIENE SIGMA=2 OPT. ISOM=2 STATWT=1 IAIBIC=8.517E-114 NU=3050(4),2939,2838(2),1577,1444,1330,1243,1223,1178(2),1150,1059,994,945,850, 753,559,506,201,2884,1602,1435,1377,1165,1100,1040,1016,927,745,658,468,298 HF298=109.2+/-8. kJ REF=Burcat G3B3 {HF298=106.3 kJ REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437} Max Lst Sq Error Cp @ 6000 K 0.62% ***@ 200 K 1.08* C6H8 1,4-Cycloh T 1/13C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1 1.14554094E+01 2.58601409E-02-9.40048252E-06 1.52963016E-09-9.20743697E-14 2 7.03862142E+03-4.75508503E+01 1.90150254E+00 1.48184369E-02 9.13316312E-05 3 -1.34622083E-07 5.59231360E-11 1.13708953E+04 1.05009495E+01 1.31637342E+04 4 628-41-1 C6H8 1,4-CYCLOHEXADIENE SIGMA=4 STATWT=1 IAIBIC=9.26E-114 NU=3032,2822,1680, 1426,1197,854,530,1250,970,370,1240,706,3032,1377,1280,1035,574,2875,1010,985, 403,3042,2840,1439,1405,962,888,2889,962,625,108,3042,1642,1362,1159,887 REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 HF298=109.45+/-8. kJ REF=Burcat G3B3 {HF298=109. kJ REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986), 437} Max Lst Sq Error Cp @ 6000 K 0.62%. C6H8 1,4-Cycloh T 1/13C 6.H 8. 0. 0.G 200.000 6000.000 B 80.12772 1 1.14554094E+01 2.58601409E-02-9.40048252E-06 1.52963016E-09-9.20743697E-14 2 7.03862142E+03-4.75508503E+01 1.90150254E+00 1.48184369E-02 9.13316312E-05 3 -1.34622083E-07 5.59231360E-11 1.13708953E+04 1.05009495E+01 1.31637342E+04 4 50935-18-7 [C6H8N2O9]n Cy Cellulose DiNitrate 11.11% N SIGMA=1 STATWT=1 A B3LYP calculation of C6H8O9N2 + H and OH terminators -H2O value from RRHO values of Cp, S and H-H298 of the Cellulose Nitrate. HF298=-180.11+/-6. kcal REF=Blake Program by annonymous Aberdeen Proving Grounds, MD 1987. Based on Jessup & Prosen J Res. NBS 44,(1950),387 {HF298=-180.12 kcal REF=Purdue Univ PEP Therochemical Database No source} HF298sol=-772.14 kJ REF=J. Akhavan The Chemistry of Explosives The Royal Society of Chemistry 1998 Max Lst Sq Error Cp @ 200 K 0.33% @ 1800 K ******? C6H8O5(NO2)2 T 7/10C 6.H 8.O 9.N 2.G 200.000 6000.000 E 252.13580 1 4.50435113E+02-6.65621252E-01 3.36779953E-04-6.71657162E-08 4.63780945E-12 2 -2.71217913E+05-2.48944449E+03 3.86997111E+00 8.54861418E-02 2.38648289E-05 3 -1.06426102E-07 5.22710669E-11-9.56129821E+04 1.84687520E+00-9.06343537E+04 4 534-22-5 C6H8O 2,5-DiMethylFuran SIGMA=1 STATWT=1 IA=13.6317 IB=39.5805 IC=52.1661 [Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est]x2 Nu=3270,3256,3138(2),3089(2), 3041.2(2),1675,1621,1524,1521,1503.7(2),1448,1443,1404,1259,1252.5,1246,1085, 1078,1055,1041,1021,983.5,947,839,798,700,638,630,613.5,399,285,256,188 HF298=-29.116+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.58%. C6H8O 2,5DiMeFuranT 3/12C 6.H 8.O 1. 0.G 200.000 6000.000 B 96.12712 1 1.37701743E+01 2.49984474E-02-8.95648527E-06 1.44354623E-09-8.63252106E-14 2 -2.12637332E+04-4.86282570E+01 2.56796891E+00 3.00746944E-02 5.02736199E-05 3 -9.23017076E-08 4.05547819E-11-1.70349276E+04 1.51506783E+01-1.46516564E+04 4 20843-07-6 C6H8O 3,4-DiMethylFuran SIGMA=2 STATWT=1 IA=23.0785 IB=27.0884 IC=49.1256 [Ir(CH3)=0.52188 ROSYM=3 V(3)=1200. cm-1 est]x2 Nu=3290,3286,3120.3(2), 3084.7(2),3037.5(2),1676,1599,1532,1517.2(2),1509,1455,1446,1407.5,1324,1267, 1193.5,1188,1089(2),1070,1027,889,776,736,706,642,618.5,612,396,290,243.5,220 HF298=-24.231+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.55%. C6H8O 3,4-Dimeth T 3/12C 6.H 8.O 1. 0.G 200.000 6000.000 B 96.12712 1 1.36694866E+01 2.50928890E-02-8.99158209E-06 1.44934194E-09-8.66776450E-14 2 -1.87621874E+04-4.87568423E+01 2.41514801E+00 3.20930902E-02 4.33059680E-05 3 -8.36934809E-08 3.70127325E-11-1.45746424E+04 1.49424870E+01-1.21934430E+04 4 1883-75-6 C6H8O3 cy DiHydroMethylFuran SIGMA=2 STATWT=1 IA=24.4357 IB=88.3496 IC=103.2497 [Ir(OH)=0.14246 ROSYM=1 V(3)=400. cm-1]x2 [Ir(-CH2OH)=4.71759 ROSYM=1 V(3)=1000. cm-1]x2 Nu=3738.6(2),3275,3262,3035(2),3003(2),1670,1608, 1533(2),1471(2),1430,1304,1298,1254,1240(2),1219,1062,1053,1048,1033,1010,983, 953,862,812,765,710,667,615,433,416,356,271,237(2) REF=Burcat B3LYP/6-31G(d) HF298=-96.0 kcal REF=Assary et al Chem Phys Lett 497,(2010),123 {HF298=94.0 kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686} Max Lst Sq Error Cp @ 6000 K 0.52% C6H8O3 cy DHMF T10/14C 6.H 8.O 3. 0.G 200.000 6000.000 B 128.12592 1 1.73386707E+01 2.62530281E-02-9.50712340E-06 1.53764528E-09-9.20434930E-14 2 -5.61872004E+04-5.93385893E+01 5.01629082E+00 3.12750158E-02 5.74104824E-05 3 -1.03248259E-07 4.50766471E-11-5.15189450E+04 1.09370669E+01-4.83087999E+04 4 77-92-9 C6H8O7 Citric acid anhydrous HOOC-CH2-C(COOH)(OH)-CH2-COOH SIGMA=4 REF=NIST94 STATWT=1 IA=71.2285 IB=141.2713 IC=166.3747 [Ir(OH)=0.13901 ROSYM=1 V(3)=279.2 cm-1]x4 [Ir(-COOH)=4.40586 ROSYM=1 V(3)=300. cm-1]x3 Nu=3741,3693, 3687,3682,3160,3147,3108,3090,1863,1860,1848,1501,1479.5,1429,1396,1386,1379, 1354,1328,1271,1256,1202,1187,1160,1136,1071,1050,958,915.5,902,882,794,762,731, 696,648,629,603,600,569.5,537,507.5,450,402,382,344.6,310,294,243,208 REF=Burcat B3LYP/6-31G(d) HF298=-334.4 kcal REF=NIST 94 HF298(solid)=-1544+/- 4.6 kJ REF=NIST Webbook (Wilhoit & Shiao JCEng 9,(1964),595). Max Lst Sq Error Cp @ 6000 K 0.49%. C6H8O7 Citric ac T 2/13C 6.H 8.O 7. 0.G 200.000 6000.000 D 192.12352 1 2.38817298E+01 2.98015858E-02-1.08219987E-05 1.75086113E-09-1.04776917E-13 2 -1.78611531E+05-8.54447236E+01 6.07489427E+00 5.28055026E-02 3.30742221E-05 3 -8.92609815E-08 4.18137636E-11-1.72569475E+05 1.24661568E+01-1.68275653E+05 4 12550-20-8 C6H9 1,3-HEXADIENE-5-YL CH2=CHCH=CHCH*CH3 SIGMA=1 STATWT=2 IA=3.3965 IB=66.7153 IC=69.594 Ir(CH3)=0.5155 ROSYM=3 [V3=760 cm-1 est] Ir(CH3-CH*-)=3.0908 ROSYM=1 [V(3)=1049. cm-1 est] Ir(CH2=CH-)=1.24245 ROSYM=1 [V(3)=1049 cm-1 est.] Nu=3255,3167,3158,3151,3142,3133,3113,3058,3019, 1624,1551,1517,1504,1501,1440,1400,1324,1307,1284,1246,1185,1112,1052,1029,978, 975,943,855,829,780,610,543,441,340,294,245 HF298=41.465 kcal HF0=46.77 kcal REF=Burcat G3B3 calc {HF298=44. kcal REF=Weissman & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.55% C6H9 A05/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1 1.28337418E+01 2.50402195E-02-8.89066578E-06 1.41988377E-09-8.43184829E-14 2 1.48497750E+04-3.82494268E+01 3.73081988E+00 3.16118987E-02 3.09371935E-05 3 -6.53851492E-08 2.94240980E-11 1.81904792E+04 1.30369615E+01 2.08658790E+04 4 52840-34-3 C6H9 1,3-HEXADIENE-6-YL CH2=CHCH=CHCH2CH2* SIGMA=1 STATWT=2 IA=5.0924 IB=63.2282 IC=63.8121 Ir(CH2*)=0.29037 ROSYM=1 [V(3)=272. cm-1 est.] Ir(CH2*CH2-)=4.1637 ROSYM=1 [V(3)=1049. cm-1 est] Ir(CH2=CH-)=1.26611 ROSYM=1 [V(3)=2575 cm-1 est] Nu=3270,3246,3168,3164,3154,3146,3129,3025,2957, 1734,1686,1488,1483.1475,1360,1341,1338,1314,1239,1178,1105,1075,1055,1009,991, 964,921,871,795,665,512,456,443,385.216,188 HF298=63.464 kcal HF0=68.59 kcal REF=Burcat G3B3 calc {HF298=60. kcal REF=Weissman & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.56% C6H9 A05/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1 1.29128125E+01 2.49789213E-02-8.89951453E-06 1.42497072E-09-8.47614769E-14 2 2.59056103E+04-3.64451228E+01 4.61356093E+00 2.58846293E-02 4.54508557E-05 3 -8.10845041E-08 3.54678866E-11 2.91520568E+04 1.14181789E+01 3.19361425E+04 4 7493-04-1 C6H9 CYCLOHEXENYL-3 SIGMA=1 STATWT=2 IA=17.4563 IB=17.4772 IC=32.3194 Nu=3196,3187,3160,3087,3060,3052,3041,2976,2974,1533,1522,1506,1503,1467,1419, 1389,1371,1362,1283,1233,1173,1154,1147,1074,1064,1019,963,957,898,869,840,731, 685,602,515,503,431,256,187. HF298=31.422 kcal HF0=38.0 kcal REF=Burcat G3B3 calc. {HF298=28.6 kcal REF=Luo CRC BDE book 2006 edition; HF298=30. kcal REF=Weissman & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error Cp @ 200 K 0.95% C6H9 1-CycloHexe A05/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1 1.13323277E+01 2.81990701E-02-1.01386508E-05 1.63781300E-09-9.80945860E-14 2 9.61555288E+03-3.85483471E+01 2.16099562E+00 1.36943982E-02 9.99484967E-05 3 -1.44517419E-07 5.96459936E-11 1.39334953E+04 1.80484569E+01 1.58120741E+04 4 277742-25-3 ??? C6H9 Cyclo-1-penten-4methyl-4-yl Cy C5H6-CH3 SIGMA=2 STATWT=2 IA=11.8557 IB=26.4881 IC=36.7726 Ir=0.5004 ROSYM=3 V(3)=2000. cm-1 Nu=3217,3193,3091, 3047,2963,2958,2955,2943,2940,1699,1517,1508,1499,1494,1438,1390,1388,1300,1266, 1219,1152,1139,1138,1029,990,974,968,938,933,919,806,791,685,574,391,308,224,111 HF298=188.468 kJ HF0=214.32 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.86 % C6H9 Cy C5H6-CH3 A09/04C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1 1.23587689E+01 2.70420128E-02-9.77062449E-06 1.58360669E-09-9.50683666E-14 2 1.61870653E+04-4.32405993E+01 3.86577624E+00 7.70961470E-03 1.11177443E-04 3 -1.54635897E-07 6.30017592E-11 2.04657451E+04 1.05842411E+01 2.26673947E+04 4 119225-15-9 C6H9 4-Methenyl-1-Cyclopentene CY-C5H7-CH2* ch(#1)/ch2/ch(/ch2(.))/ch2/ch//1 SIGMA=2 STATWT=2 IA=12.3043 IB=25.1118 IC=34.8771 Ir=0.48178 ROSYM=2 V(3)=1500 cm-1 Nu=3254,3212,3188,3158,3066,3063,3016(2),2930,1702,1525,1518, 1486,1386,1369,1323,1309,1297,1198,1167,1147,1141,1114,1036,992,983,971,931,890, 833,771,712,579,514,404,394,320,103.3 HF298=215.731+/-8. kJ HF0=241.534 kJ REF=Burcat G3B3 calc {HF298=47.58 kcal REF=Thergas; HF298=49.95 kcal REF=THERM} Max Lst Sq Error Cp @ 200 K 0.87% C6H9 Cy C5H7-CH2 A09/04C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1 1.28004531E+01 2.62432567E-02-9.38824650E-06 1.51151443E-09-9.03196262E-14 2 1.94773825E+04-4.50030753E+01 2.25978996E+00 2.10480383E-02 8.16756034E-05 3 -1.28838961E-07 5.49321877E-11 2.38441556E+04 1.71670712E+01 2.59463545E+04 4 850255-47-9 C6H9 1-Cyclopentene-3-Methenyl 1-C5H7-3-CH2* SIGMA=1 STATWT=2 IA=12.3328 IB=25.5338 IC=34.4046 Ir=0.2867 ROSYM=2. V3=280. cm-1 (as in C4H7) Nu=3262, 3215,3190,3160,3116,3071,3057,3016,2998,1694,1529,1512,1487,1392,1357,1329,1327, 1291,1234,1183,1150,1118,1077,1051,987,968,950,926,861,822,758,742,589,499,494, 330,283,122 HF298=212.46 kJ HF0=237.97 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.90%. C6H9 1-C5H7-3-CH2 A04/05C 6.H 9. 0. 0.G 200.000 6000.000 B 81.13566 1 1.18634484E+01 2.70294846E-02-9.65911211E-06 1.55394507E-09-9.28041069E-14 2 1.93825470E+04-3.85521731E+01 3.57987649E+00 1.12979205E-02 1.00236207E-04 3 -1.44017416E-07 5.95983742E-11 2.33547327E+04 1.30536118E+01 2.55533423E+04 4 N/A C6H9 1-Methenyl-1-Cyclopentene CY-C5H7-CH2* CALCULATED USING THERGAS ch2(#1)/ch2/c(/ch2(.))//ch/ch2/1 HF298=29.85 kcal {THERM HF298=35.17 kcal} All atempts to use G3B3 ended up in transition species. C6H9-1 S 8/01C 6H 9 0 0G 300.000 5000.000 F 81.13746 1 0.13077980E+02 0.24417660E-01-0.76107300E-05 0.11419440E-08-0.67470450E-13 2 0.81911070E+04-0.46905720E+02-0.59623810E+01 0.70753750E-01-0.46027670E-04 3 0.13313790E-07-0.11235350E-11 0.14037320E+05 0.53699530E+02 1.50210143E+04 4 95896-89-2 C6H9I 3-Iodo-1-Cyclohexene SIGMA=1 STATWT=1 IA=19.24485 IB=120.81473 IC=133.6664 Nu=3176,3144,3106,3087,3071,3049,3045,3024,2999,1695,1513,1507, 1492,1426,1384,1381,1377,1348,1294,1262,1224,1184,1150,1106,1066,1053,1001,995, 930,906,878,829,739,717,577,524,458,324,268,200,190,86.2 REF=B3LYP/6-311G* HF298=16.5+/-5. kcal REF=Burcat Very Rough Estimate {HF298=16.13 kcal REF=PM3; HF298=16.68 REF=THERGAS-Benson est} Max Lst Sq Error Cp @ 200 K 0.78% C6H9I CyHexene3-I A08/05C 6.H 9.I 1. 0.G 200.000 6000.000 B 208.04013 1 1.37186171E+01 2.88259443E-02-1.03831858E-05 1.67941393E-09-1.00674506E-13 2 1.28492265E+03-4.68652571E+01 3.97475016E+00 1.42793424E-02 1.03555742E-04 3 -1.49989737E-07 6.19200179E-11 5.83559728E+03 1.30713396E+01 8.30307499E+03 4 108-72-5 C6H9N3 1,3,5-TriAminoBenzen HF298=22.8 kcal REF=NIST 94 {HF298=34.82 kcal REF=Green RMG 2013} 693-02-7 C6H10 1-Hexyne HCC-C4H9 SIGMA=1 STATWT=1 IA=5.6312 IB=64.1044 IC=67.6621 Ir(CH3)=0.5214 ROSYM=3. V(3)=900. cm-1 Ir(C2H5)=4.3936 ROSYM=1 V(3)=1100. cm-1 Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1 REF=Burcat G3B3 HF298=122.3+/-1.2 kJ REF=Rogers et al JACS 101,(1979),671 {HF298=123.4+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.57%. C6H10 1-Hexyne T02/15C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1 1.25920263E+01 2.80388372E-02-1.00900599E-05 1.62462801E-09-9.69272153E-14 2 8.60224566E+03-3.73619548E+01 3.70967957E+00 3.30843519E-02 3.21846406E-05 3 -6.65353226E-08 2.96251550E-11 1.19658395E+04 1.31017210E+01 1.47092252E+04 4 764-35-2 C6H10 2-Hexyne CH3CC-C3H7 HF298=107.6+/-2.4 kJ REF=Rogers et al JACS 101, (1979),671 14596-92-0 C6H10 1,3-HEXADIENE SIGMA=1 STATWT=1 IA=5.4844 IB=65.1013 IC=65.7673 Ir(CH3)=0.52230 ROSYM=3 [V(3)=1025 cm-1 Bronstein 2002] Ir(CH2=CH-)=2.98935 ROSYM=1 [V(3)=994 cm-1 REF=Xuedong IJQC 69,(1998)] Ir(C2H5)=4.59592 ROSYM=1 V(3)=980. cm-1 Nu=3245,3163,3151,3139,3131,3122,3114,3069,3047,3016,1737,1689, 1537,1527,1510,1476,1436,1377,1345,1340,1318,1283,1222,1135,1098,1055,1038,990, 959,919,917,872,793,664,500,448,384,262,195 HF298=58.377+/-8 kJ HF0=84.568 kJ. REF=Burcat G3B3 calc. {HF298=13.4 KCAL REF=Weismann & Benson Prog Energy Comb. Sci 15,(1989),273} Max Lst Sq Error Cp @ 6000 K 0.56% C6H10 1,3-HexadienA09/05C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1 1.22036500E+01 2.83718594E-02-1.01536016E-05 1.62760437E-09-9.68053329E-14 2 9.92055464E+02-3.55142375E+01 4.33043903E+00 2.50924406E-02 5.32462166E-05 3 -8.82977395E-08 3.75813502E-11 4.31740800E+03 1.10070626E+01 7.03748507E+03 4 110-83-8 C6H10 (L) Cyclohexene liq. From the tables of Barin 1987 HF298=-103.284 kJ Max Lst Sq Error Cp @ 300 K 0.003%. C6H10 (L) CyHexeneB 5/16C 6.H 10. 0. 0.L 298.150 400.000 C 82.14360 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.71623020E+01-1.75316865E-03 2.51104051E-06 3 0.00000000E+00 0.00000000E+00-1.74833407E+04-7.13716041E+01-1.24221391E+04 4 110-83-8 C6H10 CYCLOHEXENE SIGMA=2 OPT.ISO=2 so STATWT=2. IAIBIC=10.71E-114 NU=3040 2940,2916,2865,2839,1660,1460,1445,1353,1343(2),1240,1222,1140(2),1095,1068,966, 905,812,657,520,392,276,3078,2960,2890,2878,2858,1455,1450,1325,1269,1215,1039, 1009,919,877,719,638,450,165 REF DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437. HF298=-4.6 KJ. Max Lst Sq Error Cp @ 1300 K 0.65%; @200 K ***1.06%***. C6H10,cyclo- g 1/93C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1 1.17732584E+01 3.09483545E-02-1.12347470E-05 1.82632297E-09-1.09855802E-13 2 -7.20259047E+03-4.26551390E+01 2.36636823E+00 1.06805227E-02 1.18223934E-04 3 -1.65681286E-07 6.76137946E-11-2.48250573E+03 1.67688051E+01-5.53249680E+02 4 1759-81-5 C6H10 4-Methyl-1-Cyclopentene CH3-C5H7 SIGMA=1 STATWT=1 Ia=12.5123 Ib=26.4939 Ic=35.8841 Ir=0.512363 V(3)=2400 cm-1 ROSYM=3 Nu=3212.5,3187.3103.6(2),3065, 3059,3038,3030,3001(2),1702,1532,1528,1524,1517,1440,1392(2),1350,1325,1312, 1251,1179,1159,1142,1119,1074,999,983,972,944,931,913,822,777,708,576,425,396, 315,254 HF298=2.022 kcal REF= Burcat G3B3 calc {HF298=2.27 kcal REF=Thergas} {NIST Webbook ~ HF298=3.58 kcal} Max Lst Sq Error Cp @ 200 K 0.91% C6H10 Cy C5H7-CH A09/04C 6.H 10. 0. 0.G 200.000 6000.000 B 82.14360 1 1.17597909E+01 3.02653241E-02-1.09337044E-05 1.77193386E-09-1.06366036E-13 2 -5.56308227E+03-4.24415838E+01 2.77310355E+00 9.17838384E-03 1.17713565E-04 3 -1.62911323E-07 6.60032485E-11-9.66456768E+02 1.47665739E+01 1.01750410E+03 4 9005-25-8 [C6H10O5]n Starch(cr) same as Cellulose cell SIGMA=1 STATWT=1 calculated from experimental data of Kabo et al JCT 59,(2013),87 HF298(cr)=-974.1 kJ Max Lst Sq Error Cp @ 273 K 0.04%. C6H10O5 Starch cr T 6/15C 6.H 10.O 5. 0.S 200.000 370.000 C 162.14060 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.11734731E+00 4.23411579E-02 1.05347010E-04 3 6.18375358E-08-2.53738647E-10-1.20901286E+05-1.31992759E+01-1.17156633E+05 4 9004-34-6 [C6H10O5]n Cy Cellulose cell Glucopyranose like ring SIGMA=1 STATWT=1 Calculated by B3LYP/6-31G(d) from cell + H and OH terminators (glucopyranose or fructo- pyranose structure. H2O values extracted from RRHO calculation of Cp, S and H-H298 values. HF298=-960.45+/-20. kJ REF=Jessup & Prosen J RES NBS 44,(1950), 387 {HF298=-961.3 kJ REF=Purdue Univ Thermochemical Database for PEP prog; HF298=-985.0+/-7. kJ REF=Blokhin, Kabo et al J Chem Eng Data 56(9),(2011),3523} HF298(crystalline)=-2812.40+/-1.7 kJ REF=Colbert HeXihengf Kirklin J Res NBS 86(6),(1981) Max Lst Sq Error Cp @ 1200 K 0.60% C6H10O5 Cellulose T 6/10C 6.H 10.O 5. 0.G 200.000 6000.000 E 162.14060 1 2.33130225E+01 3.43083933E-02-1.27584611E-05 2.10987074E-09-1.28472368E-13 2 -1.26177509E+05-1.12638666E+02 4.16098795E+00 3.14407020E-02 1.35876557E-04 3 -2.14729304E-07 9.00954106E-11-1.18971617E+05-2.06716162E+00-1.15514925E+05 4 498-07-7 or 644-76-8 C6H10O5 Levoglucosan 1,6-anhydro-beta-D-Glucopyranose (Leucoglucosan) SIGMA=1 STATWT=1 IA=58.2185 IB=68.9678 IC=70.5004 [Ir(OH)=0.14246 ROSYM=1 V3=600. cm-1 est.]x3 Nu=254,278,308.6,323,353,392.6,461,478,506,574,606.7,625,710.7, 783,832,862,897.6,921,953,992.5,1008,1034,1071,1096,1101,1106,1116,1155,1220, 1228,1261,1277.5,1295,1318,1336,1356,1365,1381,1391,1417,1454.5,1460.5,1471, 1546,3023.5,3054,3075,3095,3129,3135.6,3140,3676,3681,3739 REF=Elke Goos B3LYP/6-31G(d) HF298=-824.5+/-2.7 kJ REF=Rocha, Riberio Da Silva et al J Chem Eng Data 58,(2013),1813 {HF298=-789.52+/-12.5 kJ REF=Catoire et al Energy & Fuel 22(6),(2008),4265} Max Lst Sq Error Cp @ 200 & 6000 K 0.52%. C6H10O5 Lecoglu T 6/15C 6.H 10.O 5. 0.G 200.000 6000.000 C 162.14060 1 2.12576408E+01 3.37535461E-02-1.20811720E-05 1.94693431E-09-1.16452175E-13 2 -1.09274800E+05-8.77630006E+01 1.02547781E+00 5.39525758E-02 5.79184102E-05 3 -1.24493146E-07 5.63571794E-11-1.02160052E+05 2.48252948E+01-9.91639916E+04 4 16183-00-9 C6H11 1-Hexene-6-yl CH2=CHCH2CH2CH2CH2* SIGMA=1 STATWT=2 IA=13.7894 IB=58.7630 IC=60.6715 Ir(CH2*)=0.2900 ROSYM=1 V(3)=257. est Ir(CH2=CH-)=2.8357 ROSYM=1 V(3)=1200 cm-1 est. Ir(*CH2CH2-)=5.0872 ROSYM=1 V(3)=1049. cm-1 est Ir(CH2=CHCH2-)=6.62072 ROSYM=1 V(3)=1200. cm-1 est. Nu=3258,3233,3159,3155,3133,3081,3057,3044,3028,3017,2940,1733,1528,1511,1498, 1487,1476,1403,1384,1343,1330,1316,1247,1213,1191,1097,1053,1044,1035,972,939, 936,895,825,774,642,496,439,427,316,225 HF298=38.839+/-1.9 kcal HF0=45.62 kcal REF=Burcat G3B3 calc {HF298=39.3 kcal NIST 94 est} Max Lst Sq Error Cp @ 200 K 0.65%. C6H11 1ene-6-yl A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.34689347E+01 2.93407723E-02-1.05597833E-05 1.69865803E-09-1.01266746E-13 2 1.29566669E+04-3.78640667E+01 5.35649510E+00 1.95201537E-02 7.89832938E-05 3 -1.21172346E-07 5.11597188E-11 1.65972774E+04 1.13655159E+01 1.95444321E+04 4 60288-53-1 C6H11 2-Hexene-6-yl CH3CH=CHCH2CH2CH2* SIGMA=1 STATWT=2 IA=5.3638 IB=67.8736 IC=68.8831 Ir(*CH2-)=0.288 ROSYM=1 V(3)=257. est Ir(CH3)=0.51556 ROSYM=3 V(3)=780. cm-1 est Ir(*C2H4-)=4.809 ROSYM=1 V(3)=1200. cm-1 est Ir(CH3CH=CH_)=4.19524 ROSYM=1049. cm-1 V(3)=1049. cm-1 est Nu=3260,3162,3138, 3123,3112,3074.5(2),3050,3029,3010,2934,1760,1523,1516,1510,1500,1486,1442,1398, 1362,1346,1310,1303,1216,1143,1100,1093,1080,1073,1014,992,927,884,781,751,539, 456,389,314,284,215 HF298=36.774+/-1.9 kcal HF0=43.47 kcal REF=Burcat G3B3 calc {HF298=36.4 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.58%. C6H11 2-ene-6-yl A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.27605793E+01 3.01168355E-02-1.08197236E-05 1.73977051E-09-1.03692791E-13 2 1.22100274E+04-3.54020393E+01 6.23788522E+00 1.86370994E-02 7.02342856E-05 3 -1.04621010E-07 4.32055091E-11 1.53829414E+04 5.23415999E+00 1.85052897E+04 4 188662-48-8 C6H11 RAD trans-3-HEXENE-6-YL CH3CH2CH=CHCH2CH2* SIGMA=1 STATWT=2 IA=8.4509 IB=60.7525 IC=64.3746 Ir(CH3)=0.5226 ROSYM=3 V(3)=1773.cm-1 Ir(CH2*)=0.29068 ROSYM=1 V(3)=257. cm-1 Ir(*CH2-CH2-)=4.25007 ROSYM=1 V(3)=1049. cm-1 Ir(CH3CH2-)=4.62347 ROSYM=1 V(3)=1049. cm-1 Nu=3267,3165,3140,3124,3120,3111, 3067,3046,3022,3018,2952,1761,1537,1528,1511,1488,1483,1436,1391,1362,1341,1330, 1292,1227,1148,1113,1097,1083,1033,1012,997,915,840,800,780,502,461,407.5,270, 202 HF298=36.936+/-1.9 kcal HF0=43.78 kcal REF=Burcat G3B3 calc {HF298=34. kcal REF=Weisman & Benson Prog Energ Comb. Sci 15,(1989),273.} Max Lst Sq Error Cp @ 6000 K 0.57%. C6H11 3-ene-6yl A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.33625885E+01 2.96436808E-02-1.06633691E-05 1.71602022E-09-1.02335391E-13 2 1.20158790E+04-3.93326138E+01 5.59157708E+00 1.95048737E-02 7.53690243E-05 3 -1.14012165E-07 4.75032751E-11 1.55897538E+04 8.14490073E+00 1.85868108E+04 4 120303-49-3 C6H11 2-METHYLENE-1-PENTEN RADICAL CH2=C(CH2*)C3H7 SIGMA=1 STATWT=2 IA=11.4324 IB=45.6146 IC=51.6488 Ir(CH3)=0.51462 ROSYM=3 V(3)=1773. cm-1 Ir(CH2*)=0.28542 ROSYM=1 V(3)=257. cm-1 Ir(C2H5-)=4.6966 ROSYM=1 V(3)=1049. cm-1 Ir(CH2=C(CH2*)-)=5.22857 ROSYM=1 V(3)=1049. cm-1 Nu=3255,3253,3169,3162, 3112,3108,30833061,3044,3040,3034,1556,1540,1529,1526,1515(2),1440,1405,1388, 1377,1331,1314,1258,1122,1099,1060,1049,994,924,886,869,794,759,753,592,556, 546.5,455,405.5,323 HF298=22.788+/-1.9 kcal HF0=29.95 kcal REF=Burcat G3B3 calc {HF298=22.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K & 6000 K 0.58%. C6H11 1-ene2M-YL A07/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.35236225E+01 2.93883533E-02-1.05716798E-05 1.70239749E-09-1.01591371E-13 2 4.80822757E+03-4.14343179E+01 3.00563392E+00 3.26389745E-02 5.08487031E-05 3 -9.38814873E-08 4.13292780E-11 8.83724196E+03 1.87641384E+01 1.14673014E+04 4 60288-50-8 C6H11 2-METHYL-1-PENTENE-5-YL RADICAL CH2=C(CH3)C3H6* ESTIMATED TO 1500 K USING NIST 1994 S&P PROGRAM. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS HF298=35.8 KCAL {Warning! Attempts to calculate G3B3 values ended up in transition states} Max Lst Sq Error Cp @ 500 K 0.38%. C6H11 2M-1ENE-5YL T11/95C 6H 11 0 0G 298.150 5000.000 E 83.15334 1 0.14332084E+02 0.29125927E-01-0.10865216E-04 0.19028973E-08-0.12681084E-12 2 0.11021737E+05-0.46268468E+02 0.28792433E+01 0.40613348E-01 0.24127870E-04 3 -0.61187151E-07 0.27837372E-10 0.15246181E+05 0.17899962E+02 0.18015157E+05 4 120303-49-3 C6H11 2-METHYLENE-2-PENTENE trans RADICAL CH3C(CH2*)=CHC2H5 SIGMA=1 STATWT=2 IA=12.1120 IB=44.4186 IC=50.9203 Ir(CH3)=0.51453 ROSYM=3 V(3)=18. cm-1 Ir(CH3)=0.5217 ROSYM=3 V(3)=1129 cm-1 Ir(CH2*)=0.28374 ROSYM=1 V(3)=257 cm-1 Ir(C2H5)=4.7706 ROSYM=1 [V3=1049. cm-1 est] Nu=3262,3178,3149,3126,3122,3114, 3104,3090,3046(2),3014,1561,1539,1527,1525,1523,1519,1493,1439,1432,1365,1355, 1308,1278,1152,1117,1074,1069,1021,996,921,863,773,764,737,552,514,488,430,361, 310 HF298=21.713+/-1.9 kcal HF0=28.95 kcal REF=Burcat G3B3 Vrot by Benson {HF298=19.4 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.57% C6H11 2M-YL-2ENE A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.22192185E+01 3.04565109E-02-1.08745741E-05 1.74508562E-09-1.03950204E-13 2 4.69640353E+03-3.50603370E+01 3.63027734E+00 2.78605250E-02 5.48191213E-05 3 -9.22108921E-08 3.93432592E-11 8.28499175E+03 1.54759619E+01 1.09263435E+04 4 24389-73-9 C6H11 2-METHYL-2-PENTENE-5-YL RADICAL CH3C(CH3)=CHC2H4* Estimated to 1500 K USING NIST 1994 S&P PROGRAM. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS HF298=33.9 KCAL Max Lst Sq Error Cp @ 1500 K 0.36%. {WARNING attempts to calculate G3B3 ended up in transition states species} C6H11 2M-2ENE-5YL T11/95C 6H 11 0 0G 298.150 5000.000 E 83.15334 1 0.12977914E+02 0.30699396E-01-0.11544244E-04 0.20325566E-08-0.13596284E-12 2 0.10444175E+05-0.39319934E+02 0.50011464E+01 0.18999758E-01 0.79270344E-04 3 -0.11764308E-06 0.48290683E-10 0.14232811E+05 0.98591862E+01 0.17059045E+05 4 386702-48-3 C6H11 2-METHYL-2-PENTENE-4-YL RADICAL (CH3)2C=CHCH*CH3 SIGMA=1 STATWT=2 IA=11.2847 IB=46.9367 IC=56.6688 [Ir(CH3)=0.515754 ROSYM=3 V(3)=778 cm-1]x2 Ir(CH3)=0.513094 ROSYM=3 V(3)=419. cm-1 Nu=3174,3140,3124,3113,3107,3048,3045, 3037,3014,3010,3002,1558,1543,1516,1513,1508,1505,1497,1448,1443,1435,1428,1359, 1273,1233,1116,1081,1064,1039,1011,980,948,936,819,733,524,425,401,346,238,198 HF298=17.426+/-1.9 kcal HF0=24.27 kcal REF=Burcat G3B3 V(3) Benson's formula {SIGMA(Total)=27 HF298=13.9 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.64%. C6H11 2M-2ene4yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.15464940E+01 3.22525680E-02-1.17193892E-05 1.89817435E-09-1.13683723E-13 2 2.75708577E+03-3.24744443E+01 7.15573896E+00 1.34674499E-02 7.38540091E-05 3 -9.94466642E-08 3.88336296E-11 5.56268067E+03-2.10097996E+00 8.76905362E+03 4 N/A C6H11 2-METHYL-4-PENTENE-3-YL RADICAL (CH3)2CHCH*CH=CH2 SIGMA=1 STATWT=2 IA=14.2398 IB=41.2367 IC=45.2456 [Ir(CH3)=0.5194 ROSYM=3 V(3)=1006. cm-1]x2 Ir(CH2=CH)=2.9734 ROSYM=1 V(3)=2000. cm-1 Ir(CH2=CH-CH*-)=7.729127 ROSYM=1 V(3)=1868. cm-1 HF298=21.805+/-1.9 kcal HF0=28.66 kcal REF=Burcat G3B3 calc V(3) Benson's formula {SIGMA(Total)=9 HF298=18.1 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 0.54%. C6H11 2M-4en3yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.56644556E+01 2.83277423E-02-1.01656596E-05 1.63515295E-09-9.75533048E-14 2 3.58552903E+03-5.45844939E+01 3.41120809E+00 3.77072862E-02 4.07702069E-05 3 -8.40649398E-08 3.75403765E-11 8.06781961E+03 1.43676791E+01 1.09726394E+04 4 N/A C6H11 2-METHYL-1-PENTENE-4-YL RADICAL CH2=C(CH3)CH2CH*CH3 SIGMA=1 STATWT=2 IA=11.9228 IB=45.0639 IC=52.0795 Ir(CH3)=0.51259 ROSYM=3 V(3)=318. cm-1 Ir(CH3)=0.52065 ROSYM=3 V(3)=879 cm-1 Ir(CH3CH*-)=4.53597 ROSYM=2 V(3)=1049. cm-1 Ir(CH2=C(CH3)-)=5.2778 ROSYM=1 V(3)=7320. cm-1 Nu=3231,3172, 3155,3127,3081,3048,3032,3003,2958,2949,1738,1527,1516,1508,1504,1492,1470, 1437.5(2),1414,1324,1304,1207,1149,1129,1075,1051,1003,993,926,918,899,824,725, 538,459,447,385,330,206 HF298=32.723+/-1.9 kcal HF0=39.63 kcal REF=Burcat G3B3 calc V(3) Benson's formula {SIGMA(Total)=9 HF298=32.4 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.58% C6H11 1en-2M4yl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.21446028E+01 3.14688351E-02-1.13442729E-05 1.82084771E-09-1.08228214E-13 2 1.02900824E+04-3.43984793E+01 5.47596358E+00 2.16998362E-02 6.37297729E-05 3 -9.68447154E-08 3.99209272E-11 1.34790988E+04 6.78005637E+00 1.64667590E+04 4 3170-58-9 C6H11 Cyclohexyl Radical SIGMA=2 STATWT=2 IA=18.6303 IB=19.4845 IC=34.0506 Nu=3181,3078,3073,3069,3063(2),3032(2),3017,2920,2914,1532,1519,1517,1502,1498, 1412,1407,1399,1377,1363,1357,1307,1296,1268,1166,1138,1123,1106,1064,1039,1023, 935,881,878,861,812,789,611,459,437,385,331,215,177 HF298=18.126+/-1.9 kcal REF=Burcat G3B3 calc {HF298=18.0 kcal REF=Tsang "Shock Tubes in Chemistry edited A. Lifshitz 1981; HF298=16.3+/-1.7 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.90% and @ 1300 K ).64%. C6H11 Cyclohexyl A06/05C 6.H 11. 0. 0.G 200.000 6000.000 B 83.15154 1 1.12404984E+01 3.36561705E-02-1.21056416E-05 1.95588984E-09-1.17152247E-13 2 2.56382321E+03-3.94448686E+01 3.79371262E+00 4.21885696E-03 1.33519603E-04 3 -1.78159024E-07 7.12566162E-11 6.94149226E+03 1.08152587E+01 9.12130528E+03 4 22499-63-4 C6H11+ Cyclohexylium (Cyclohexyl cation) SIGMA=2 STATWT=1 IA=18.6283 IB=19.1991 IC=34.1394 Nu=3162,3131(2),3125,3078,3074,3048,3024,3020,2860,2847, 1528,1522,1519,1490,1429,1409,1389,1383,1361,1349,1315,1310,1251,1248,1211,1134, 1127,1063,1042,1012,1003,923,885,873,828,813,739,601,526,455,351,295.5,174,159 HF298=768.333+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.70%. C6H11+ CyHexyl+ T02/15C 6.H 11.E -1. 0.G 298.150 6000.000 B 83.15099 1 1.14808747E+01 3.34081008E-02-1.20087075E-05 1.93942340E-09-1.16132959E-13 2 8.58470414E+04-4.09115890E+01-2.13355781E+00 4.97386507E-02 1.67575104E-05 3 -5.35950579E-08 2.39360131E-11 9.07806508E+04 3.49183771E+01 9.24086956E+04 4 138804-99-6 C6H11- Cyclohexane ion (Cyclohexyl anion) SIGMA=2 STATWT=1 IA=18.5765 IB=19.6405 IC=32.3882 Nu=3101,2998(2),2977,2957,2951,2931,2910,2900.2543,2481, 1529,1514,1505,1495,1481,1394,1387,1380,1356,1337,1309,1285,1261,1251,1159,1129, 1124,1102,1051,1037,1010,957,894,856,853,811,790,739,556,461,443,311,235.5,73 HF298=101.37+/-8. kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.76% C6H11- CyHexyl- T02/15C 6.H 11.E 1. 0.G 298.150 6000.000 B 83.15209 1 1.14528320E+01 3.40572430E-02-1.23878487E-05 2.01641002E-09-1.21398910E-13 2 5.44387284E+03-4.12210303E+01-2.31990167E+00 4.70896675E-02 2.55856226E-05 3 -6.16801689E-08 2.63420179E-11 1.06740319E+04 3.65148220E+01 1.21919334E+04 4 626-62-0 C6H11I Iodocyclohexane SIGMA=1 STATWT=1 Ia=19.71313 Ib=127.8641 Ic=142.37162 Nu=3103,3086,3079,3065,3060,3059,3037,3035,3017,3013,3009,1521,1508,1502(2), 1498,1393,1390,1384,1374,1369,1339,1304,1295,1290,1208.6(2),1123,1103,1088,1065, 1034,1003,932,892,891,852,808,798,649,488,440,416,311,229,210,190,112 HF298=-50.0+/-4.7 kJ HF0=-11.926 kJ REF=Pedley Naylor & Kirby 1986 {HF298=-14.1 kcal REF=NIST 94.; HF298=-6.63 kcal REF=PM3} Max Lst Sq Error Cp @ 200 K 0.79%. C6H11I A08/05C 6.H 11.I 1. 0.G 200.000 6000.000 B 210.05601 1 1.35564987E+01 3.43152462E-02-1.23552838E-05 1.99766653E-09-1.19717263E-13 2 -1.34081288E+04-4.75544759E+01 4.95588995E+00 6.24026007E-03 1.36950270E-04 3 -1.85303576E-07 7.45515658E-11-8.64749115E+03 9.04456000E+00-6.01358348E+03 4 121648-98-4 C6H11O2 Caproyl Radical (Hexanoic acid Radical) C5H11C(O)O* SIGMA=1 STATWT=2 IA=21.2933 IB=89.4868 IC=108.1781 Ir(-COO)=5.365 ROSYM=1 V(3)=3147. cm-1 Ir(CH3)=.3865 ROSYM=3 V(3)=1240. cm-1 Ir(-CH2COO)=18.1945 ROSYM=1 V(3)=3000. cm-1 Ir(C2H5-)=31.630 ROSYM=1 V(3)=2575. cm-1 Nu=3115,3109,3097,3076,3064, 3054,3044(2),3041,3030,3016,1598,1542,1532,1530,1520,1516,1484,1443,1427,1405, 1351,1346(2),1306,1277,1241,1167,1145,1130,1071,1054,1021,985,928,889,860,768, 739,618,530,506,396,311,248.6,212,137 HF298=-278.4 kJ REF=Burcat Catoire's method {HF298=-279.3 kJ REF=Thergas} Max Lst Sq Error Cp @ 1300 K 0.68% C6H11O2 Caproyl R T08/08C 6.H 11.O 2. 0.G 200.000 6000.000 B 115.15034 1 1.74898472E+01 3.23572344E-02-1.20639382E-05 1.99196097E-09-1.21011962E-13 2 -4.21480961E+04-6.12606553E+01 6.96271118E+00 1.41212682E-02 1.11861085E-04 3 -1.55639521E-07 6.23485497E-11-3.68973597E+04 4.65811613E+00-3.34836328E+04 4 13269-52-8 C6H12 trans-HEXENE-3 C2H5CH=CHC2H5 SIGMA=2 STATWT=1 IA=6.2922 IB=67.4988 IC=69.3795 [Ir(CH3)=0.5218 ROSYM=3 V(3)=1200. cm-1]x2 [Ir(C2H5)=4.7098 ROSYM=2 V(3)=830. cm-1]x2 Nu=3126,3120(2),3118,3111(2),3066.6(2),3045(2), 3017(2),1754,1537(2),1527.5(2),1511.5(2),1434(2),1402,1354,1344,1337,1301,1280, 1198,1125,1097.5(2),1052,1016(2),913(2),841,802,761,484,470,328,321,240 HF298=-12.053 kcal REF=Burcat G3B3 calc. {HF298=-12.7 kcal REF=Weissman & Benson 1989; HF298(sol)=19.72+/-0.3 kcal REF=Wiberg & Wasserman JACS 103, (1981),6563}. Max Lst Sq Error Cp @ 6000 K 0.61%. C6H12 trans 3-HE A03/05C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.22026584E+01 3.33112698E-02-1.19842937E-05 1.92997393E-09-1.15175007E-13 2 -1.24462369E+04-3.80004425E+01 5.32120633E+00 2.06273139E-02 7.37584289E-05 3 -1.08945044E-07 4.45825285E-11-9.02450060E+03 5.13145237E+00-6.06376082E+03 4 592-41-6 C6H12 1-HEXENE SIGMA=1 STATWT=1 IA=7.707 IB=60.7874 IC=62.8526 Ir(CH3)=0.52172 ROSYM=3 V(3)=340. Ir(C2H5)=4.5959 ROSYM=1 V(3)=994. cm-1 Ir(CH2=CH-)=2.857 ROSYM=1 V(3)=1200. cm-1 Ir(C3H7)=5.9 ROSYM=1 V(3)=1200. Nu=3233,3155,3133,3114,3108,3077,3062,3055,3044,3029,3024,3019.5,1733,1538,1533, 1525,1518,1508,1476,1443.5,1406,1396,1350.6,1333,1330,1291,1253,1203,1127, 1083.5,1061,1036,994,958,935.5,930.5,888,798,754,641,455.7,428.5,313,267.8 HF298=-9.419+/-2 kcal REF=Burcat G3B3 {HF298=-41.95 kJ HF0=-11.06 REF=TRC4/87; HF298(liq)=-73.+/-3 kJ REF=Webbook 2010} Max Lst Sq Error Cp @ 200 K 0.69%. C6H12 1-Hexene T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.22080929E+01 3.32790650E-02-1.19875911E-05 1.92939941E-09-1.15062647E-13 2 -1.12223522E+04-3.43171769E+01 6.59375238E+00 5.81209593E-03 1.17056541E-04 3 -1.57671202E-07 6.35227163E-11-7.71664325E+03 4.70097229E+00-4.73979778E+03 4 763-29-1 C6H12 2-METHYL-1-PENTEN SIGMA=1 STATWT=1 IA=12.2065 IB=46.3504 IC=53.4781 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340. cm-1]x2 Ir(C2H5)=4.5959 ROSYM=1 V(3)=994. cm-1 Ir(C3H7)=5.9 ROSYM=1 V(3)=1200. cm-1 Nu=3229,3154,3125,3112,3108,3082, 3078,3060,3042,3040,3033,3009,1735,1540.5,1529.5,1527,1524,1516,1506,1472,1442, 1403,1345,1329,1312,1270,1142,1126,1078,1053,1025,995,924,915,892,830,756,723, 534,451,400,320.6,247 HF298=-13.262+/-2 kcal REF=Burcat G3B3 {HF298=-14.19 kcal REF=STULL WESTRUM & SINKE 1987 CORRECTION} Max Lst Sq Error Cp @ 6000 K 0.62% C6H12 2-Me-1-Pen T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.15866180E+01 3.38174220E-02-1.21775653E-05 1.96349448E-09-1.17302261E-13 2 -1.29508532E+04-3.17956882E+01 7.32654143E+00 2.24057602E-03 1.19029865E-04 3 -1.54678347E-07 6.11540315E-11-9.73197010E+03 5.01122875E-01-6.67315621E+03 4 625-27-4 C6H12 2-METHYL-2-PENTEN SIGMA=1 STATWT=1 IA=12.9587 IB=45.4263 IC=52.8319 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340. cm-1]x3 Ir(C2H5)=4.5959 ROSYM=1 V(3)=994. cm-1 Nu=3145,3126,3120,3117,3111,3085.6,3070,3065,3045,3030,3022,3017.5,1756, 1538,1529,1527,1521.5,1520,1509,1502,1451,1441,1434,1409,1354,1306,1244,1154, 1119,1104,1093,1033,1025,975,925,867,830.5,757,514,484,411,361,312,216.8 HF298=-14.342+/-2. kcal {HF298=-15.98 kcal REF=STULL WESTRUM & SINKE 1987 CORRECTION} Max Lst Sq Error Cp @ 6000 K 0.62%. C6H12 2Me-2-Pente T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.07253352E+01 3.46133915E-02-1.23985588E-05 1.99405975E-09-1.18968236E-13 2 -1.32194553E+04-2.81050813E+01 8.96524961E+00-7.30015904E-03 1.33400236E-04 3 -1.62499260E-07 6.22491935E-11-1.04524950E+04-7.69362144E+00-7.21713342E+03 4 691-38-3 C6H12 4-METHYL-2-PENTEN cis(Z) SIGMA=1 STATWT=1 IA=14.8083 IB=42.8609 IC=46.8016 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340 vm-1]x3 Ir(CH3CH=CH-)=4.19524 ROSYM=1 V(3)=1049 cm-1 Nu=3250,3131,3119,3116.4(2),3106,3099,3075,3053,3041, 3037,3033,1748,1539,1532,1522,1520(2),1515,1461,1442,1435,1422,1354,1347,1306, 1200,1196,1128,1076,1073,1016,971,968,940,915,830,753,590,501,421,342,259,241.5 HF298=-12.794+/-2 kcal REF=Burcat G3B3 {HF298=-13.73 kcal REF=STULL WESTRUM & SINKE 1987 CORRECTION} Max Lst Sq Error Cp @ 6000 K 0.61% C6H12 4Me2en-cis T10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.09181044E+01 3.43503335E-02-1.22729205E-05 1.97006798E-09-1.17373540E-13 2 -1.25010492E+04-2.92799040E+01 8.98380194E+00-8.70700195E-03 1.40050497E-04 3 -1.71776863E-07 6.62977780E-11-9.65884902E+03-7.71073363E+00-6.43815402E+03 4 674-76-0 C6H12 4-METHYL-2-PENTEN TRANS SIGMA=1 STATWT=1 IA=12.4983 IB=45.6513 IC=53.6008 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340 vm-1]x3 Ir(CH3CH=CH-)=4.19524 ROSYM=1 V(3)=1049 cm-1 Nu=3161,3118,3117,3113,3112,3108(2),3073,3046,3040, 3028,2956,1756,1542,1533,1523(2),1520,1510,1446,1442,1426,1384,1361,1346,1331, 1218,1165,1139,1081,1079,1022,1012,976,943,925,824,791,575,439,399,337.5,282.6, 241.3 HF298=-13.597+/-2 kcal REF=Burcat G3B3 {HF298=-14.69 kcal REF=STULL WESTRUM & SINKE 1987 CORRECTION} Max Lst Sq Error Cp @ 6000 K 0.62%. C6H12 4Me2en transT10/10C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.08919408E+01 3.44485643E-02-1.23252976E-05 1.98033714E-09-1.18062755E-13 2 -1.29079224E+04-2.91075790E+01 9.28609270E+00-1.03556799E-02 1.43042739E-04 3 -1.73929507E-07 6.68338370E-11-1.01022167E+04-8.99590794E+00-6.84223700E+03 4 110-82-7 C6H12(L) Cyclohexane liq From Barin's tables 1987 HF298=-156.231 kJ Max Lst Sq Error Cp @ 300 K 0.0001%. C6H12(L) CyHexane B 5/16C 6.H 12. 0. 0.L 298.150 353.400 C 84.15948 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.88011442E+01 1.18749990E-04-1.82219490E-07 3 0.00000000E+00 0.00000000E+00-2.43993926E+04-8.25714889E+01-1.87901632E+04 4 110-82-7 C6H12 CYCLOHEXANE SIGMA=6 IAIBIC=13350. Nu=2936,2853,1465,1158,802,384, 1380,1150,1100,1350,1100,2914,2863,1457,1039,522,2924(2),2895(2),1445(2), 1347(2),1268(2),1029(2),785(2),427(2),2934(2),2863(2),1457(2),1346(2),1260(2), 906(2),862(2),241(2) (T0=1925. SIGMA=4 STATWT=1)x2 HF298=-123.3 kJ HF0=-83.7 kJ REF=DOROFEEVA GURVICH & JORISH JPCRD 15 (1986) 437 {HF298=-122.083+/-0.67 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.98%. C6H12,cyclo- g 6/90C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.32145970E+01 3.58243434E-02-1.32110852E-05 2.17202521E-09-1.31730622E-13 2 -2.28092102E+04-5.53518322E+01 4.04357527E+00-6.19608335E-03 1.76622274E-04 3 -2.22968474E-07 8.63668578E-11-1.69203544E+04 8.52527441E+00-1.48294969E+04 4 96-37-7 C6H12(L) MethylCycloPentane Liq Data from Barin 87 Tables. HF298=-137.7+/-0.71 kJ REF=Good & Smith J Chem Eng Data 14,(1969),102 Max Lst Sq Error Cp @ 300 K 0.17% C6H12(L) MeCyPentaT 5/16C 6.H 12. 0. 0.L 298.150 344.000 C 84.15948 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-9.04462276E+01 1.06609527E+00-1.65985390E-03 3 0.00000000E+00 0.00000000E+00-2.23152744E+04 3.96014426E+02-1.65614089E+04 4 96-37-7 C6H12 MethylCycloPentane C5H9-CH3 SIGMA=2 STATWT=1 IA=13.5018 IB=28.8569 IC=38.2852 Ir(CH3)=0.51556 ROSYM=3 V(3)=280 cm-1 Nu=3111,3105,3100,3093, 3088,3081,3073,3051,3035,3027.2(2),3001,1534,1516,1511,1508.7(2),1499,1426,1399, 1360,1344,1337,1327,1305,1268,1253,1221,1209,1162,1162,1104,1050,1022,997,983, 933,918,891,853,818,758,628,530,427,302.5,235,178,[28.45 int. rot] HF298=-105.855+/-8 kJ REF=Burcat G3B3 {HF298=-106.0 kJ REF=Good & Smith J Chem Eng Data 14,(1969),102} Max Lst Sq Error Cp @ 200 K ***1.08%*** C6H12 MeCyPentane T 5/16C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.07588155E+01 3.61386690E-02-1.29570178E-05 2.08890343E-09-1.24928634E-13 2 -1.93090688E+04-3.69682901E+01 5.67969264E+00-1.12527680E-02 1.77243764E-04 3 -2.23885831E-07 8.81195844E-11-1.50897069E+04 3.67187719E+00-1.27313576E+04 4 4806-61-5 C6H12 EthylCycloButane C2H5-Cy-C4H7 SIGMA=1 STATWT=1 A=0.241 B=0.076 C=0.067 Ir(CH3)=0.52063 ROSYM=3 V(3)=280. cm-1 Ir(C2H5)=4.39311 ROSYM=2 V(3)=1100. cm-1 Nu=3125,3112,3107(2),3098,3073,3062,3056(2),3043,3037,3019, 1538(2),1530,1517,1512,1506,1439,1410,1360,1321,1302,1295,1275,1270,1257,1206, 1199,1146,1084,1034,1009,1000,961,940,929,862,818,775,759,684,418,363,247,212 REF=NIST CCCBDB 2014 HF298=-27.7+/-0.7 kJ REF=Good Hallman Can J. Chem 61, (1983),503 {HF298=-26.3+/-1.1 kJ REF=Good, Moore et al JCT 6,(1974),303} Max Lst Sq Error Cp @ 6000 K 0.63% & @ 200 K ***1.03%*** C6H12 EthCyButan T 8/14C 6.H 12. 0. 0.G 200.000 6000.000 B 84.15948 1 1.12132983E+01 3.52594451E-02-1.26730938E-05 2.04299774E-09-1.22094419E-13 2 -9.90127750E+03-3.63918379E+01 6.05993450E+00-8.52600865E-03 1.67658822E-04 3 -2.14566196E-07 8.50940004E-11-5.85674616E+03 3.72487447E+00-3.33152525E+03 4 280-57-9 C6H12N2 Triethylenediamine N(-CH2CH2-)3N SIGMA=3 STATWT=1 IA=31.6711 IB=IC=33.71 Nu=3100(2),3093,3076(2),3073,3050.2,3042(2),3037,3034(2),1508,1505, 1504(2),1495.5(2),1392,1366,1357.2(2),1350.7(2),1335.3(2),1332.6(2),1269, 1210.5(2),1199,1081,1079,1041.5(2),1032,996,962,896(2),833.4(2),812.4(2),764, 610,590.1(2),428.5(2),346,340,113 HF298=95.650+/-8 kJ REF=Burcat G3B3 {HF298=90.4+/-6.7 kJ REF=Rapport Westrum Andrews JACS 93,(1971),4363-4365} Max Lst Sq Error Cp @ 200 K ***1.3%*** @ 1300 K 0.65%. C6H12N2 Triethy T 6/16C 6.H 12.N 2. 0.G 200.000 6000.000 B 112.17296 1 1.39144838E+01 3.95565698E-02-1.42932500E-05 2.31672443E-09-1.39083258E-13 2 3.26878769E+03-5.76045004E+01 2.32656851E+00 6.35769112E-03 1.73185744E-04 3 -2.36032680E-07 9.55181208E-11 9.41905455E+03 1.74368647E+01 1.15040362E+04 4 108-93-0 C6H12O Cyclohexanol chair SIGMA=2 STATWT=1 IA=19.6603 IB=37.8389 IC=52.4656 Ir(OH)=0.13967 ROSYM=1 V(3)=1200. cm-1 Nu=3735,3091,3080.5,3074.3(2),3063, 3041,3029,3024(2),3019,2952,1540,1524,1518(2),1513,1458,1418,1401,1398,1384, 1367,1355,1312,1298,1291,1267,1193,1166,1110,1098,1088.5,1059,1040,990,941.5, 904,901,855,802,799,558,476,456,406,344,334,299,230 HF298=70.052+/-2. kcal REF=Burcat G3B3 {HF298=70.40 kcal REF=Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 1300 K 0.80%. C6H12O Cyclohexa T12/11C 6.H 12.O 1. 0.G 200.000 6000.000 B 100.15888 1 1.33838596E+01 3.64055902E-02-1.30423213E-05 2.10192407E-09-1.25689082E-13 2 -4.27691408E+04-5.10997505E+01 2.34802228E+00 1.92215008E-02 1.16646650E-04 3 -1.68729323E-07 6.92365140E-11-3.75355446E+04 1.70759153E+01-3.52513339E+04 4 592-90-5 C6H12O Oxepane SIGMA=2 STATWT=1 IA=25.8523 IB=27.7428 IC=47.0073 Nu=3088, 3085,3076,3069,3064,3061.5,3076,3064,3061.5,3040.5,3030,3064,3061.5,3040.5,3030, 3036,3023,2999,2978,1542,1530.5,1522,1520,1514,1503.5,1450,1428,1417,1407,1400, 1382,1351,1324,1297,1286,1254,1221,1176,1148,1131,1053.5,1048,1023,998,935,895, 851,772,756,577,301,171,98.41 HF298=-224.53+/-8. kJ REF=Burcat G3B3 {HF298=-220. kJ estimated REF=Dorofeeva Thermochim. Acta 200,(1992),121} Max Lst Sq Error Cp @ 200 K 0.84% C6H12O Oxepane T12/11C 6.H 12.O 1. 0.G 200.000 6000.000 B 100.15888 1 1.21249520E+01 3.83512610E-02-1.38267574E-05 2.23752201E-09-1.34170977E-13 2 -3.42824584E+04-4.46749492E+01 4.98371540E+00-1.76673739E-03 1.62591223E-04 3 -2.09432185E-07 8.23767907E-11-2.94729816E+04 6.49280254E+00-2.70041159E+04 4 2144-41-4 C6H12O 2,5-DimethylTetraHydroFuran SIGMA=2 STATWT=1 IA=17.4447 IB=40.3465 IC=47.3814 [Ir(CH3)=0.51657 ROSYM=3]x2 V(3)=200. cm-1 V(3)=1200. cm-1 Nu=3129(2),3118,3113(2),3107,3068(2),3045.5(2),3037(2),1534,1527(2),1522,1517, 1510,1435.1(2),1414,1398,1384,1347,1344,1323,1233,1231,1185,1139.5(2),1080,1066, 1048,984.5,965,943,907,885,801,798,714,657,449,395,368,308,248,242 HF298=-62.722+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.81%. C6H12O 2,5-BiMeHF T10/14C 6.H 12.O 1. 0.G 200.000 6000.000 B 100.15888 1 1.31807573E+01 3.61546522E-02-1.29512101E-05 2.08679798E-09-1.24756613E-13 2 -3.88979099E+04-4.80655962E+01 4.92421536E+00 6.62192802E-03 1.39383387E-04 3 -1.88392593E-07 7.58093032E-11-3.42201692E+04 6.84361575E+00-3.15627557E+04 4 142-62-1 C6H12O2 Hexanoic (Caproic) acid C5H11COOH SIGMA=1 STATWT=1 IA=11.5515 IB=130.1663 IC=139.1324 Ir(CH3)=0.51547 ROSYM=3 V(3)=411.cm-1 Ir(OH)=.13967 ROSYM=1 V(3)=279.7 cm-1 Ir(COOH)=7.25838 ROSYM=1 V(3)=272.cm-1 Nu=3727,3114, 3107,3101,3064,3060,3048,3042,3036,3031,3019,3010,1882,1542,1530.3(2),1519,1514, 1497,1442,1430,1417,1366,1353,1345,1312(2),1275,1242,1167,1143,1130,1074,1066, 1024,987,922,872,868,774,739,648,577,512,465,406,303,248,227,141,122 HF298=-498.2+/-8. kJ REF=Burcat G3B3 calc {HF298=-513.+/-2 kJ REF=Cox & Pilcher 1970; HF298=-123.0+/-0.5 kcal REF=Osmont et al IJCK 39,(2007),481; HF298=-122.5+/-0.6 kcal REF=Fenwick Harrop Head JCT 10,(1978),687} HF298(liq)=-581.8+/-2. kJ REF=Cox & Pilcher 1970. Max Lst Sq Error Cp @ 6000 K 0.61% C6H12O2 Caproic acT01/08C 6.H 12.O 2. 0.G 200.000 6000.000 B 116.15828 1 1.46941620E+01 3.69222180E-02-1.32903968E-05 2.14753504E-09-1.28618778E-13 2 -6.76910877E+04-4.76096538E+01 8.60061113E+00 6.85614684E-05 1.44867152E-04 3 -1.86132195E-07 7.29407696E-11-6.34338368E+04-3.24945069E+00-5.99200213E+04 4 624-24-8 C6H12O2 Pentanoic (Valeric) acid methyl ester C4H9COOCH3 SIGMA=1 STATWT=1 IA=18.3011 IB=99.3779 IC=116.0796 [Ir(CH3)=.52574 ROSYM=3 V(3)=340]x2 Ir(CH3O-)=4.04352 ROSYM=1 V(3)=900. cm-1 Ir(C2H5-)=5.69478 ROSYM=1 V(3)=3147.8 cm-1 Ir(-COOCH3)=13.2174 ROSYM=1 V(3)=2575. cm-1 Nu=3162,3114(2) ,3112,3099,3060(2),3046(3),3030,3020,1847,1541,1529.5(2),1525(2),1514,1506,1486, 1443,1429,1395,1346,1334,1312,1252,1239,1177,1166,1137,1130,1091,1079,1036,951, 923,838,820,741,595,547,541,404,311,252,250,190 HF298=-448.887 kJ REF=Burcat G3B3 calc {HF298=-472.+/-2. kJ REF=Cox & Pilcher 1970; HF298=-485.8 kJ REF=Osmont et al IJCK 39,(2007),481} HF298(liq)=-514.2+/-7.1 kJ REF=Cox & Pilcher 1970 Max Lst Sq Error Cp @ 1300 K 0.68%. C6H12O2 MeValere T04/08C 6.H 12.O 2. 0.G 200.000 6000.000 B 116.15828 1 1.58378240E+01 3.59717328E-02-1.32768107E-05 2.17509303E-09-1.31371100E-13 2 -6.21465723E+04-5.16852808E+01 9.94009566E+00-1.94237664E-03 1.43058991E-04 3 -1.79758128E-07 6.92778856E-11-5.78022694E+04-7.90691578E+00-5.39835743E+04 4 105-54-4 C6H12O2 EthylButyrate Ethyl Butanoate CH3CH2C(O)OC2H5 SIGMA=1 STATWT=1 IA=21.2933 IB=89.4868 IC=108.1781 [Ir(CH3)=0.52172 ROSYM=3 V(3)=340. aver]x2 Ir(C2H5-C)=5.1599 ROSYM=1 V(3)=3147. cm-1 Ir(C2H5-O)=6.158 ROSYM=1 V(3)=272 cm-1 Ir(C2H5-OC(O)-)=9.3889 ROSYM=1 V(3)=2575. cm-1 Nu=3146,3135, 3117(2),3086(2),3070,3064,3060,3041,3040.5(2),3029,1843.5,1548,1537,1529(2), 1516(2),1488,1450,1440,1420(2),1346(2),1317,1267,1208,1187,1149,1131,1130,1076, 1057,978,923,899,833,831,757,617,551,531,367,325,267,247,240 HF298=-462.863 kJ REF=Burcat G3B3 calc {HF298=-485+/-1 kJ REF=Wiberg & Waldron JACS 113, (1991),7697; HF298=-500. kJ REF=Osmont et al IJCK 39,(2007),481} HF298(liq)=-528.4+/-0.79 kJ REF=Wiberg & Waldron JACS 113, (1991),7697. Max Lst Sq Error Cp @ 1300 K 0.70%. C6H12O2 EtButyrateT04/08C 6.H 12.O 2. 0.G 200.000 6000.000 B 116.15828 1 1.48730879E+01 3.76656586E-02-1.39006716E-05 2.27853312E-09-1.37692123E-13 2 -6.36313780E+04-4.63993258E+01 1.04671462E+01-9.87189569E-03 1.64412784E-04 3 -2.01280378E-07 7.70512593E-11-5.94425403E+04-9.02759989E+00-5.56693501E+04 4 50-99-7 C6H12O6 alfa D Glucose (cr) From table of Kabo et al JCP 59,(2013),87 experim HF298=-1273.7+/-1.2 kJ Max Lst Sq Error Cp @ 273 K 0.01%. C6H12O6 Glucose crT 6/15C 6.H 12.O 6. 0.S 200.000 420.000 C 180.15588 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.44971395E+00 6.20605971E-02 1.18982003E-04 3 -2.53820692E-07 1.98858193E-10-1.57322223E+05-1.07027543E+01-1.53190026E+05 4 61-60-9 or 50-99-7 C6H12O6 Cy Glucose alfa/beta Glucopyranose SIGMA=1 STATWT=1 IA=65.4264 IB=110.0843 IC=157.2695 [Ir(OH)=0.1336 ROSYM=1 V(3)=1213. cm-1]x3 Ir(-CH2OH)=4.7176 ROSYM=1 V(3)=1700. cm-1 Nu=3754(2),3726,3714,3608,3120, 3079,3053,3016,3006,2996,2965,1547,1526,1472(2),1447.4(2),1430,1411,1377,1369, 1356,1348,1332,1297.5,1272(2),1233,1205,1195,1145,1120,1112,1098,1077.5,1073, 1055,1039,1009,995,932,845,718,682,634,581,553,524,466,444,425,391,379,326,(322- OH rot, not included),318,(285-OH rot not incl),267.5,255,238,(217 OH rot not incl),173.65,(129 -CH2OH rot not incl),90.86,37,22 REF=B3LYP/6-31G(d) calc Burcat HF298=-248.6+/-3 kcal REF=average of alfa+beta Osmont, Catoire et al Comb Flame 157,(2010),1230 {HF298=-1126. kJ REF=NIST 94; HF298=-1271. kJ REF=Wikipedia no reference given; HF298=-264.3 kcal REF=Vasiliu,Guynn,Dixon JPC C 115,(2002),15686; HF298=-266.6/268.9 kcal REF=Assary,Redfern et al JPC B 114,(2010),9002; HF298=-1134+/-7 kJ exper REF=Kabo et al JCT 59,(2013),87} Max Lst Sq Error Cp @ 6000 K 0.47%. C6H12O6 Glucose T 6/10C 6.H 12.O 6. 0.G 200.000 6000.000 B 180.15588 1 2.71159614E+01 3.55978773E-02-1.26796327E-05 2.03397537E-09-1.21203313E-13 2 -1.37163924E+05-1.12300444E+02 1.56615747E+00 7.90442097E-02 1.94257492E-05 3 -9.70843789E-08 4.89952405E-11-1.29082781E+05 2.54526657E+01-1.25099663E+05 4 50-99-7 C6H12O6 Linear Glucose CH2OH(CHOH)4CH=O SIGMA=4 STATWT=1 IA=42.0301 IB=182.5868 IC=196.3220 [Ir(OH)=0.14246 ROSYM=1]x6 [V(3)=400. cm-1]x3 [V(3)=1000. cm-1]x3 Nu=3771,3742,3660,3644,3593,3052,3046,3040,3028,2995(2), 2971,1797,1542,1491,1471,1461,1445,1428,1408,1391,1383,1378,1344,1304,1275,1262, 1251,1240,1229,1171,1150,1119,1098(2),1069,1008,999,978,893,868,841,792,771,738, 564,542,502,461,445,423,355,347,333,290,280,255,245,239,199 REF=Burcat B3LYP/ 6-31G(d) HF298=-1016.24+/-12.5 kJ REF=Osmont Catoire et al Comb Flame 157, (2010),1230 Max Lst Sq Error Cp @ 6000 K 0.47%. C6H12O6 Linear GluT10/14C 6.H 12.O 6. 0.G 200.000 6000.000 B 180.15588 1 2.51766153E+01 3.62744784E-02-1.28323908E-05 2.05159326E-09-1.22027464E-13 2 -1.33404178E+05-1.01874650E+02 2.05186183E+00 8.51562481E-02-2.04037365E-05 3 -4.17185915E-08 2.54624868E-11-1.26370884E+05 2.09633240E+01-1.22224882E+05 4 3458-28-4 C6H12O6 D-Mannose (linear) CH2OH(CHOH)4CH=O SIGMA=1 STATWT=1 IA=40.2903 IB=189.2231 IC=217.3311 [Ir(OH)=0.14246 ROSYM=1]x6 [V3=400. cm-1]x3 [V3=1000. cm-1]x3 Nu=3777,3774,3702,3674,3666,3082,3048,3015,3008,3003,2973, 2905,1844,1545,1483,1472,1463,1435,1427,1404,1401,1387,1355,1331.5,1302,1290, 1273,1257,1236,1208,1169,1134,1114,1101,1091,1083,1053,1036,1020,941,906,841, 755,634,595,566,554,523,492,462,428,381,333,321,306,296,271,254,230,190,[142, 120.5,94,65.3,54,45.4 int rot] REF=Burcat B3LYP/631G(d) HF298=-1032.02 kJ REF=Chemeo Sept. 2015 Joback Method HF298(solid)=-1263.40+/-1.2 kJ REF=Wu, Finch et al Wuhan Daxue Zuebao Ziran Kexueban 1987 p. 59-63 Max Lst Sq Error Cp @ 1300 K o.47%. C6H12O6 D-Mannose T 9/15C 6.H 12.O 6. 0.G 200.000 6000.000 B 180.15588 1 2.51983330E+01 3.62105702E-02-1.28005889E-05 2.04562313E-09-1.21638872E-13 2 -1.35293160E+05-1.00573827E+02 1.65736133E+00 8.88274174E-02-3.06700793E-05 3 -3.03302944E-08 2.10478934E-11-1.28244042E+05 2.38589322E+01-1.24122769E+05 4 526-95-4 C6H12O7 Gluconic acid CH2(OH)(CH(OH))4C(O)OH SIGMA=1 STATWT=1 IA=47.5980 IB=219.1499 IC=255.2532 [Ir(OH)=0.14246 ROSYM=1 V(3)=400. cm-1]x4 Nu=122, 146,192,229,246,263,301,321,325,355,386,414,449,469,515,532,578,582,597,625,642, 739,754,882,911,996,1033,1055,1070,1081,1092,1109,1130,1144,1210,1237,1241,1257, 1276,1287,1310,1333,1364,1387,1401,14011,1427,1459,1462,1480,1488,1545,1886, 2925,3008,3019,3035,3056,3081,3471,3631,3666,3698,3774(2) REF=Burcat B3LYP/ 6-31G(d) HF298=-317.7+/-3 kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686 Max Lst Sq Error Cp @ 1300 K 0.48% C6H12O7 Glutonic T10/14C 6.H 12.O 7. 0.G 200.000 6000.000 B 196.15528 1 2.66703043E+01 3.85141548E-02-1.36444349E-05 2.18387964E-09-1.30008135E-13 2 -1.71813087E+05-1.09335833E+02 4.70399857E+00 7.13116416E-02 2.33065788E-05 3 -8.80189880E-08 4.22906647E-11-1.64495947E+05 1.05914920E+01-1.59871935E+05 4 2679-29-0 N-C6H13 N-HEXYL RADICAL TRC 10/83 DATA TO 3000K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS TO 5000K. HF298=38.5 kJ REF=NIST 94 {HF298=25.1 kJ HF0=57.48 kJ REF=TRC 10/83; HF298=37.15 kJ REF=RMG Greene 2013} MAX LST SQ ERROR Cp @ 400 K 0.67% . C6H13 n-hexyl-1 T 4/16C 6.H 13. 0. 0.G 200.000 6000.000 85.16742 1 1.39162436E+01 3.48509454E-02-1.26898469E-05 2.07143562E-09-1.24756344E-13 2 -2.40619524E+03-4.33069494E+01 8.76344954E+00 2.16243850E-03 1.31674084E-04 3 -1.73827452E-07 6.92515009E-11 1.06901226E+03-5.91726978E+00 4.63045928E+03 4 2493-44-9 2-C6H13 2-HEXYL RADICAL CH3CH*CH2CH2CH2CH3 SIGMA=1 STATWT=2 IA=5.3311 IB=74.0192 IC=74.4199 [Ir(CH3)=0.5191 ROSYM=3 V(3)=778 cm-1 est]x2 Ir(CH3CH*-)=4.9974 ROSYM=1 V(3)=1200 cm-1 Ir(CH3CH2-)=4.44475 ROSYM=1 V(3)=1200 est Ir(CH3CH*CH2-)=5.88152 ROSYM=1 V(3)=1200 cm-1 est HF298=6.73+/-1.9 kcal HF0=14.65 kcal REF=Burcat G3B3 calc {HF298=5.8 kcal REF=NIST 94; HF298=7.0 kcal REF=Liebmann JPCRD Supl. 1988} Max Lst Sq Error Cp @ 1500 K 0.4%. C6H13 2-Hexyl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1 1.41986473E+01 3.46787125E-02-1.25515738E-05 2.02767674E-09-1.21224274E-13 2 -3.68102477E+03-4.23012097E+01 7.58145549E+00 1.89615514E-02 8.16571755E-05 3 -1.18091545E-07 4.81236008E-11-2.27328454E+02 5.28216352E-05 3.38664816E+03 4 85908-58-3 C6H13 2-METHYL-PENTANE-1YL RADICAL *CH2CH(CH3)C3H7 SIGMA=1 STATWT=2 IA=15.0104 IB=42.0846 IC=46.7173 [Ir(CH3)=0.5283 ROSYM=3 V(3)=780. cm-1]x2 Ir(*CH2-)=0.2881 ROSYM=1 V(3)=525. cm-1 est. Ir(C2H5-)=4.9539 ROSYM=1 V(3)=1200. est Ir(*CH2CH(CH3)-)=7.5520 ROSYM=1 V(3)=1500. cm-1 est. Nu=3254, 3157,3119,3113,3108(2),3068,3057,3046,3043,3036,3019,2923,1542,1534,1533,1527, 1520,1510,1488,1443,1433,1403,1398,1359,1333,1291.5,1270,1199,1184,1114,1085, 1062,1012,972,936,904,851,838,740,517,472,401,384.5,333,285 HF288=8.517+/-1.9 kcal HF0=16.92 kcal REF=Burcat G3B3 calc. {HF298=7.0 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.59% C6H13 2M-1yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1 1.36085138E+01 3.39146566E-02-1.21614746E-05 1.95675271E-09-1.16757847E-13 2 -2.56836652E+03-4.22106248E+01 6.32753023E+00 2.29432563E-02 7.00368709E-05 3 -1.05250882E-07 4.31449156E-11 9.48442814E+02 2.87731563E+00 4.28589634E+03 4 65596-90-9 C6H13 2-METHYL-PENTANE-5YL RADICAL CH3CH(CH3)C2H4CH2* SIGMA=1 STATWT=2 IA=12.2796 IB=48.6781 IC=55.8408 [Ir(CH3)=0.5191 ROSYM=3 V(3)=780 cm-1 est] x2 Ir(CH2*)=0.32193 ROSYM=1 V(3)=257. cm-1 est. Ir(*CH2CH2-)=4.4635 ROSYM=1 V(3)=1200. cm-1 est. Ir(*CH2CH2CH2-)=5.6854 ROSYM=1 V(3)=1200. cm-1 est. Nu=3258,3160,3117,3108,3104,3098,3063,3043,3041,3035,3019,3002,2923,1541,3019, 3002,2923,1541,1536,1528,1521,1516,1499,1488,1448,1429,1416,1389,1371,1326,1312, 1243,1207,1176,1129,1092,1059,999,975,940,936,896,818,750,477,445,434,379,323, 256 HF298=7.736+/-1.9 kcal HF0=16.115 kcal REF=Burcat G3B3 calc {HF298=7.8 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.59% C6H13 2M-5yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1 1.30255399E+01 3.46052579E-02-1.24155454E-05 1.99658702E-09-1.19050622E-13 2 -2.77515469E+03-3.72134757E+01 6.60629923E+00 1.98623693E-02 7.69757749E-05 3 -1.11917751E-07 4.55660959E-11 5.59978604E+02 3.72645563E+00 3.89288413E+03 4 53249-18-6 C6H13 2-METHYL, 4-PENTYL (SECONDARY) RADICAL (CH3)2CHCH2CH*CH3 SIGMA=1 STATWT=2 IA=12.2796 IB=48.6781 IC=55.8408 [Ir(CH3)=0.5191 ROSYM=3 [V(3)=778. cm-1 est]]x3 Ir(CH3CH*-)=4.9974 ROSYM=1 V(3)=1200 cm-1 est. Ir(CH3CH*CH2-)=4.44475 ROSYM=1 V(3)=1200. cm-1 est. Nu=3157,3116,3108,3102(2), 3097,3047,3039,3034,3013,2998,2955,2918,1539,1533,1525,1518,1516,1506,1494,1448, 1439,1429,1424,1382,1378,1305,1255,1204,1195,1149,1123,1068,1002,978,973,941, 906,870,815,457,441,430,370,321,256 HF298=4.8+/-1.9 kcal REF=Burcat G3B3 calc {HF298=3.5 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.60%. C6H13 2M-4yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1 1.30098703E+01 3.47425832E-02-1.24788818E-05 2.00755656E-09-1.19720967E-13 2 -4.20396046E+03-3.83895964E+01 6.32479866E+00 2.55005418E-02 5.87383483E-05 3 -9.03289388E-08 3.69266574E-11-9.62096601E+02 2.93990634E+00 2.41493678E+03 4 21058-26-4 C6H13 2-METHYL, 2-PENTYL (TERTIARY) RADICAL (CH3)2C*CH2CH2CH3 SIGMA(ext)=1 STATWT=2 IA=13.2158 IB=49.1410 IC=56.4702 [Ir(CH3)=0.51728 ROSYM=3 V(3)=780 cm-1 est]x3 Ir(C2H5-)=5.2773 ROSYM=1 V(3)=1200. cm-1 Ir((CH3)2C-)=5.32464 ROSYM=1 V(3)=1200. cm-1 est NU=3110,3106,3095,3093,3070, 3044,3040.5(3),3036,2989,2953,2946,1538,1527.5(2),1521,1515,1509,1505,1499,1445, 1438,1428,1391,1364,1336,1320,1290,1251,1104,1082,1047,1041,1011,992,958,885, 881,781,750,444,384,331.5,292.5,237 HF298=4.1+/-1.9 kcal HF0=12.47 kcal REF=Burcat G3B3 calc. {HF298=2.2 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.61% C6H13 2-M-2yl A07/05C 6.H 13. 0. 0.G 200.000 6000.000 B 85.16742 1 1.27183265E+01 3.50419951E-02-1.26214954E-05 2.03554638E-09-1.21626246E-13 2 -4.50680272E+03-3.66810455E+01 7.00863829E+00 1.91966023E-02 7.32824258E-05 3 -1.04058649E-07 4.16237288E-11-1.33458073E+03 5.81908346E-01 2.06973015E+03 4 82486-82-6 C6H13N3O5 Butyl-NENA Ethane,2-Buthylnitroamino-1-nitrate SIGMA=1 STATWT=1 IA=99.2943 IB=271.4209 IC=336.6000 [Ir(NO2)=5.96 ROSYM=2 V(3)=280.]x2 Ir(CH3)=0.51462 ROSYM=3 V(3)=300. cm-1 Ir(C3H7)=5.325 ROSYM=1 V(3)=680. Nu=3168,3150,3137,3128,3114,3104,3098,3091,3078,3059,3048,3037,3027,1764,1643, 1544,1541,1530,1527,1516(2),1492,1448,1443,1428,1407,1388,1376,1371,1354,1345, 1323,1309,1304,1290,1088,1070,1054,1026,1017,948,920,887,865,807,798,765,759, 747,710,660,656,595,435,416,393,371,297,266,247,190,166,150,125,119,94,79 REF=Burcat B3LYP/6-31G(d) HF298=-41.9 kcal REF=NIST 94 HF298(sol)=-192.47 kJ REF=Simmons Int Annu Conf ICT 25th 1994 Max Lst Sq Error Cp @ 6000 K 0.61%. C6H13N3O5 BuNENA T 8/14C 6.H 13.N 3.O 5.G 200.000 6000.000 B 207.18464 1 2.56595667E+01 4.63996120E-02-1.70503916E-05 2.78802258E-09-1.68232291E-13 2 -3.34787909E+04-9.91110787E+01 1.23194932E+01 1.42599738E-02 1.72187099E-04 3 -2.35294602E-07 9.41566130E-11-2.64923749E+04-1.36605595E+01-2.10847783E+04 4 110-54-3 C6H14 liquid n-HEXANE DATA TAKEN FROM TRC 4/85 HF298=-47.481 kcal {HF298=-198.487+/-0.47 REF=ATcT C} Max Lst Sq Error Cp @ 230 K 0.06% C6H14(L) n-hexa P 4/85C 6.H 14. 0. 0.L 177.860 300.000 B 86.17536 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.23581200E+01-1.55919703E-01 6.05367043E-04 3 -5.71237410E-07-1.30759900E-10-3.07686562E+04-1.23866466E+02-2.38931699E+04 4 110-54-3 C6H14 N-HEXANE SIGMA=18 TRC 1985 DATA EXTRAPOLATED THROUGH WILHOIT'S POLY- NOMIALS. HF298=-166.92 kJ HF0=-130.02 kJ {HF298=-166.94+/-0.48 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.69 %. C6H14,n-hexane g 6/01C 6.H 14. 0. 0.G 200.000 6000.000 C 86.17536 1 1.95158086E+01 2.67753942E-02-7.49783741E-06 1.19510646E-09-7.51957473E-14 2 -2.94362466E+04-7.74895497E+01 9.87121167E+00-9.36699002E-03 1.69887865E-04 3 -2.15019520E-07 8.45407091E-11-2.37185495E+04-1.24999353E+01-2.00757471E+04 4 107-83-5 C6H14 2-METHYLPENTANE SIGMA=2 STATWT=1 IA=15.3469 IB=43.3908 IC=47.9529 [Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1 as in C6H13]x3 Ir(C2H5)=5.2773 ROSYM=1 V(3)=1200. cm-1 Ir((CH3)2CH)=5.32464 ROSYM=1 V(3)=1200. cm-1 Nu=3115,3113,3107(2),3103,3096,3067,3048,3043,3040,3034.5(2),3019,3009.5,1545, 1536.6(2),1533,1527,1522,1517,1508,1449,1442,1428,1412,1403,1381,1355,1312,1286, 1207,1194,1181,1081,1063,1037,977,,954,938,900,854,827,738,487,424,381,332,287, 247 HF298=-41.032+/-2 kcal REF=Burcat G3B3 {HF298=-174.55 KJ REF=TRC 1985} MAX LST SQ ERROR CP @ 60 K 0.61 C6H14 2-MePentan T 3/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1 1.32461305E+01 3.80066597E-02-1.36577010E-05 2.19972944E-09-1.31326304E-13 2 -2.76226987E+04-4.18371750E+01 6.71148500E+00 2.24792623E-02 7.64011760E-05 3 -1.10166070E-07 4.42376391E-11-2.41263234E+04 1.63540681E-01-2.06479862E+04 4 96-14-0 C6H14 3-METHYLPENTANE SIGMA=1 STATWT=1 IA=18.1313 IB=37.8614 IC=51.0673 [Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1 as in C6H13]x3 Ir(C2H5)=5.2773 ROSYM=1 V(3)=1200. cm-1 Ir(C3H7)=5.32464 ROSYM=1 V(3)=1200. cm-1 estim. Nu=3123,3117,3113,3107(2),3101,3071,3053,3044.5(2),3040,3025,3018,2992,1542, 1539,1536,1531.4(2),1526,1519,1511,1444,1441,1436,1408(2),1367,1350,1321,1295, 1214,1192,1177,1067,1055,1041,1008,991,972,892,827,786,752,470,443,389,300,262 HF298=-40.637+/-2. kcal REF=Burcat G3B3 {HF298=-171.97 KJ REF=TRC 85} MAX LST SQ ERROR Cp @ 6000 K 0.62% C6H14 3-MethylPe T 4/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1 1.22723166E+01 3.79717489E-02-1.36423014E-05 2.19692163E-09-1.31144406E-13 2 -2.71169929E+04-3.62407738E+01 6.75963800E+00 1.67429319E-02 8.85667130E-05 3 -1.21652041E-07 4.82502991E-11-2.37736254E+04 1.15139697E+00-2.04492156E+04 4 75-83-2 C6H14 2,2-DIMETHYLBUTANE (CH3)3CC2H5 SIGMA=1 STATWT=1 IA=19.6929 IB=33.9855 IC=34.105 [Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1]x4 Ir(C2H5)=5.2773 ROSYM=1 V(3)=1200. cm-1 Nu=3123,3117,3109.5(2),3106,3101,3098(2),3052(2),3044, 3037,3033,3019,1550,1545,1542,1539,1534,1520,1518,1511.3(2),1459,1442,1428(2), 1393,1352,1288,1261,1252,1119,1108,1035,1024,1012,972,943,940,880,794,711,485, 420,408,355.8(2),336 HF298=-44.007+/-2 kcal REF=Burcat G3B3 {HF298=-184.68 kJ REF=TRC 1985} MAX LST SQ ERROR CP @ 1300 0.61% C6H14 2,2-DMButan T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1 1.22507889E+01 3.78130625E-02-1.34821406E-05 2.16238407E-09-1.28777485E-13 2 -2.86799349E+04-3.84716270E+01 5.49651855E+00 3.15927262E-02 4.50152775E-05 3 -7.29285883E-08 2.94393835E-11-2.54555248E+04 2.79513100E+00-2.21450558E+04 4 79-29-8 C6H14 2,3-DIMETHYLBUTANE (CH3)2CH-CH(CH3)2 SIGMA=2 STATWT=1 IA=20.0230 IB=29.3721 IC=45.1412 [Ir(CH3)=0.51728 ROSYM=3 V(3)=780. cm-1 est]x4 Ir((CH3)2CH-)=5.32464 ROSYM=1 V(3)=1200. cm-1 est Nu=3130(2),3119,3116,3105, 3104,3097(2),3045,3042,3037.5(2),3004,2990,1556,1540,1538,1534,1533,1522,1518, 1514,1453,1445,1433,1427,1398,1373,1359,1328,1224,1208,1190,1183,1089,1018,983, 969,954,942,935,876,761,500,425,411,389,351,309 HF298=-42.051+/-2 kcal REF=Burcat G3B3 {HF298=-176.8 kJ REF=TRC 85; HF298=-42.9 kcal REF=NIST 94} MAX LST SQ ERROR CP @ 1300 K 0.61 % C6H14 2,3-DiMeth T 7/10C 6.H 14. 0. 0.G 200.000 6000.000 B 86.17536 1 1.21074318E+01 3.79781055E-02-1.35513801E-05 2.17470277E-09-1.29564043E-13 2 -2.76970419E+04-3.78070624E+01 5.98759718E+00 2.61324277E-02 5.94131286E-05 3 -8.78415279E-08 3.48876704E-11-2.44752605E+04 1.08178238E+00-2.11607640E+04 4 111-27-3 C6H14O 1-Hexanol SIGMA=1 STATWT=1 IA=9.8713 IB=102.5696 IC=106.8638 Ir(OH)=0.14208 ROSYM=1 V(3)=280. cm-1 from Propanol Ir(CH3)=0.53056 ROSYM=3 V(3)=1200. cm-1 NU=[3623,3328],3105,3092,3068,3060,3041,3038,3035,3027,3016, [2935,2856,2719,1544(2)],1534,1530,1521,1517,1507,[1465],1441,[1426],1415, [1372],1353,[1337],1329,1300,1288,[1254,1219,1185,1116],1091,1076,[1052],1036, 1013,[925],914,[891],840,762,[723,659,458,408],357,293,[261],249,169,140 REF=[] NIST Webbook 2006 + Burcat G3B3 calc HF298=-314.7+/-1.4 kJ HF0=-269.2 kJ REF=Green Chem. Ind. (London) (1960),1215 {HF298=-319.49 +/-8.0 kJ REF=Burcat G3B3 calc HF298=-317.1 kJ NIST 94; HF298(liq)=-377.5+/-0.44 kJ REF=Mosselman & Dekker JCS Faraday Trans I (1975),417} Max Lst Sq Error Cp @ 1300 K 0.62%. C6H14O 1-hexanol T 6/06C 6.H 14.O 1. 0.G 200.000 6000.000 C 102.17476 1 1.37864498E+01 4.08041793E-02-1.45869163E-05 2.34713729E-09-1.40186509E-13 2 -4.56238922E+04-4.92849589E+01 6.49555116E+00 5.72279455E-03 1.46632422E-04 3 -1.93096407E-07 7.64563028E-11-4.09904924E+04 1.54922612E+00-3.78494944E+04 4 626-93-7 C6H14O 2-Hexanol CH3CH2CH2CH2CH(OH)CH3 SIGMA=1 STATWT=1 IA=12.6681 IB=83.8687 IC=91.4865 Ir(OH)=0.14208 ROSYM=1 V(3)=280. cm-1 from Propanol Ir(CH3)=0.53056 ROSYM=3 V(3)=1200. cm-1 Nu=3744,3123,3110,3107,3102,3092, 3064,3051,3041,3040,3030,3022,3017,2964,1542,1529.7(2),1527,1524,1518,1505,1451, 1440,1436,1423,1403,1369,1347,1343,1303,1291,1247,1177,1170,1106,1086,1074,1037, 1033,953,930,911,855,800,744,503,474,432,310,301,292,253,247,152,128 HF298=-80.775+/-2 kcal REF=Burcat G3B3 {HF298=-333.5+/-2.2 kJ REF=Wiberg & Wasserman JPC 88,(1984),3684} Max Lst Sq Error Cp @ 6000 K 0.59% C6H14O 2-hexanol T 7/10C 6.H 14.O 1. 0.G 200.000 6000.000 B 102.17476 1 1.42081596E+01 4.01725528E-02-1.43000923E-05 2.29435762E-09-1.36757175E-13 2 -4.83900143E+04-5.02252916E+01 6.96299541E+00 1.04291937E-02 1.28852556E-04 3 -1.72529709E-07 6.85231849E-11-4.40166915E+04-9.00731768E-01-4.06473262E+04 4 623-37-0 C6H14O 3-Hexanol C2H5CH(OH)C3H7 SIGMA=1 STATWT=1 IA=12.6646 IB=76.8721 IC=84.3128 Ir(OH)=0.14208 ROSYM=1 V(3)=280. cm-1 [Ir(CH3)=0.53056 ROSYM=3 V(3)=1200. cm-1]x2 Nu=126.4,140,230,250,285,294,326,384,477,542,755,788,856, 899,913,977,1025,1048,1067,1074,1117,1172,1177,1270,1303,1333,1352,1364,1410, 1416,1437,1440,1453,1511,1523,1527,1529,1539,1540,2955,3016,3026,3040,3044,3045, 3047,3070,3079,3108,3110,3113,3141,3764 HF298=-332.8 kJ REF=Wiberg,Wasserman et al JPC 88,(1984),3684 HF298(liq)=-392.4 kJ REF=Webbook NIST 2011 Max Lst Sq Error Cp @ 6000 K 0.57%. C6H14O 3-Hexanol D02/11C 6.H 14.O 1. 0.G 200.000 6000.000 B 102.17476 1 1.55400308E+01 3.93465732E-02-1.39833163E-05 2.24105666E-09-1.33476692E-13 2 -4.80971714E+04-5.78281787E+01 7.07296067E+00 1.73557079E-02 1.12931398E-04 3 -1.58288456E-07 6.39392579E-11-4.36217419E+04-3.31456751E+00-4.00264117E+04 4 111-43-3 C6H14O DiPropylEther C3H7-O-C3H7 SIGMA=2 STATWT=1 IA=9.4036 IB=88.9841 IC=93.0513 [Ir(CH3)=0.5043 ROSYM=3 V(3)=9oo. cm-1]x2 Ir(C3H7)=5.325 ROSYM=1 V(3)=270. cm-1 Nu=148,202,235,275,293,333,424,563.5,761,768,881,892, 900,934,956.5,1038.5,1064,1125,1127,1152,1180,1212.5,1273,1296,1315,1338,1344, 1387,1416.5,1424,1428,1444,1493,1502,1509,1511,1515,1525(2),1537,2959,2972, 3002,3040(2),3044(2),3064,3078,3084,3109.6(2),3117.2,3136,[89.48,85.34,31.48 int rot.] HF298=-69.92+/-2. kcal REF=Burcat G3B3 {HF298=-293.+/-2. kJ REF=Colomina, Pell et al Trans Faraday Soc 61,(1965),2641} Max Lst Sq Error Cp @ 6000 K 0.63%. C6H14O PropylEtherT10/15C 6.H 14.O 1. 0.G 200.000 6000.000 B 102.17476 1 1.33374270E+01 4.08713422E-02-1.46940777E-05 2.37057964E-09-1.41772164E-13 2 -4.26686531E+04-4.45971764E+01 8.05938893E+00 2.45708778E-03 1.42181268E-04 3 -1.81836282E-07 7.08820361E-11-3.86283160E+04-4.51486430E+00-3.51859157E+04 4 629-11-8 C6H14O2 1,6-n-Hexadiol HOCH2(CH2)4CH2OH SIGMA=2 STATWT=1 IA=11.4150 IB=155.9071 IC=161.4702 [Ir(OH)=0.14208 ROSYM=1 V3=400. cm-1] Nu=3757,3752, 3096,3085,3068,3045,3041,3035,3022,3012,3004,2998,2979,2974,1559,1552,1540,1526, 1519,1507,1482,1473,1430,1411,1356,1351,1345,1331,1311,1301,1269,1261,1232,1209, 1154,1125,1084,1082,1067,1034,1022,1005,938,898,842,774,745,531,468,389,286,283, 280,234,170,135,128,93 REF=Burcat B3LYP/6-31G(d) HF298=-111.72 kcal REF=Green RMG {HF298=-459.4+/-1.9 kJ REF=Steele, Chirico et al JCT (1991),101; HF298=-462.1+/-4.4 kJ REF=Knauth Sabbah Can J Chem 68,(1990),731} Max Lst Sq Error Cp @ 6000 K 0.59%. C6H14O2 1,6-n-He T 9/14C 6.H 14.O 2. 0.G 200.000 6000.000 B 118.17416 1 1.56242312E+01 4.16121155E-02-1.48294219E-05 2.38151003E-09-1.42056899E-13 2 -6.46326845E+04-5.54443897E+01 9.90742788E+00-5.35113438E-03 1.74541401E-04 3 -2.20361284E-07 8.59099669E-11-6.00825702E+04-1.09416809E+01-5.62193659E+04 4 111-96-6 C6H14O3 DiEthyleneGlycol-DiMethyl-Ether CH3O-(CH2)2-O-(CH2)2-OCH3 SIGMA=2 STATWT=1 IA=7.4864 IB=214.9409 IC=219.2491 [Ir(CH3)=0.51387 ROSYM=3 V(3)=640. cm-1]x2 [Ir(CH3O)=2.082 ROSYM=1 V(3)=900. cm-1]x2 Nu=108,140,143, 178,234(2),268.5,314,436,501,533,836.5,846,978,1001,1047,1071,1123,1157.5, 1169(2),180,1183,1189,1200,1232,1235,1238,1247,1298.8(2),1349,1382,1445,1473, 1492,1495,1498.2(2),1518.5(2),1531,1546.5,1550,1555,2974(2),2982,2987(2),2994, 3005.7(2),3027.6(2),3033.2(2),3129(2),[33.38,55.76,67.86,87.79 int rot] REF=Burcat B3LYP/6-31G(d) HF298=-521.3 kJ REF=Stewart J Mol Model 10(1), (2004),6-10 Max Lst Sq Error Cp @ 1300 K 0.63%. C6H14O3 DEGDMEtherT10/15C 6.H 14.O 3. 0.G 200.000 6000.000 B 134.17356 1 1.67935649E+01 4.29669228E-02-1.54358549E-05 2.48746245E-09-1.48727147E-13 2 -7.14571950E+04-5.80089693E+01 1.25144766E+01-3.80564527E-03 1.57426499E-04 3 -1.92428184E-07 7.29562220E-11-6.73046855E+04-2.14130387E+01-6.26976214E+04 4 50-70-4 C6H14O6 Sorbitol HOCH2(CHOH)4CH2OH SIGMA=2 STATWT=1 IA=45.3144 IB=183.7745 IC=208.7237 [Ir(OH)=0.14246 ROSYM=1 V(3)=400 cm-1]x3 [Ir(OH)=0.14246 ROSYM=1 V(3)=1100. cm-1]x3 Nu=3773.5(2),3704,3695,3683,3653,3150,3082,3052,3020,3015, 3003,2999,2967,1544,1527,1491,1482,1462,1453,1428,1411,1398,1394,1386,1371,1334, 1323,1289,1274,1258,1241,1226,1208,1146,1128,1116,1097,1089,1084,1077,1047,1043, 1005,930,917,885,714,671,597,567,537,524,505,494,458,430,389,340,334,311,280, 259,249,238,198 REF=Burcat B3LYP/6-31G(d) HF298=277.8 kcal REF=Vasiliu Guynn Dixon JPC C 115,(2011),15686 HF298(cr)=-1353.7+/-1.4 kJ REF=Gerasimov,Blokh, Gubareva Izv. Vyssh Uchebn Zaved Khim Khim Technol 28,(1985),54. Max Lst Sq Error Cp @ 6000 K 0.47%. C6H14O6 Sorbitol T10/14C 6.H 14.O 6. 0.G 200.000 6000.000 B 182.17176 1 2.60688976E+01 4.03340884E-02-1.41822857E-05 2.25814652E-09-1.33929970E-13 2 -1.51618916E+05-1.07686228E+02 1.17888445E+00 8.86987034E-02-6.12664931E-06 3 -6.51193941E-08 3.57133725E-11-1.43921498E+05 2.53528135E+01-1.39793590E+05 4 617-77-6 C6H15Bi TriEthylBismuth Bi(C2H5)3 SIGMA=3 STATWT=1 IA=62.6228 IB=70.2208 IC=91.24258 [Ir(CH3)=0.51547 ROSYM=3 V(3)=411. cm-1]x3 [Ir(C2H5)=4.44 ROSYM=1 V(3)=100. cm-1]x3 Nu=365(3),3082(2),3068,3064,3062(2),3055(3),3002(2), 2993,1429(2),1427,1415(2),1411,1407(3),1373(2),1367,1193,1185,1183,1132,1127(2), 1124(3),989(2),985,926,924,920,693,669,651,449,442,434,249,237,221,189,170,166 REF=Burcat MOPAC 2000 HF298=216.+/-17. kJ REF=Webbook Martinho Simonaes estim [HF298=110.7 kJ REF=Burcat MOPAC 2000] max Lst Sq Error Cp @ 6000 K 0.58%. C6H15BI Bi(C2H5)3 T 6/13C 6.H 15.BI 1. 0.G 200.000 6000.000 D 296.16368 1 1.57619263E+01 3.97852739E-02-1.43013417E-05 2.29894363E-09-1.36955407E-13 2 1.80381263E+04-4.36213380E+01 1.19300708E+01-3.87861506E-03 1.56362048E-04 3 -2.00165197E-07 7.91595402E-11 2.15708659E+04-1.11557005E+01 2.59786806E+04 4 121-44-8 C6H15N Triethylamine (C2H5)3N SIGMA=3 STATWT=1 IA=36.5902 IB=36.6438 IC=63.6892 [Ir(CH3)=0.52056 ROSYM=3 V(3)=270. cm-1]x3 Ir(C2H5)=4.62347 ROSYM=1 V(3)=1049. cm-1 [Ir(C2H5)=4.6966 ROSYM=1 V(3)=1400. cm-1]x2 Nu=3130.2(3),3118.4(2),3115,3090,3087.4(2),3051(3),2837,2924.7(2),1546,1541(2), 1530(2),1522,1516,1515(2),1445.5,1443.4(2),1429,1415(2),1344(2),1249.4(2), 1184.5,1114(2),1102,1093.2(2),1030,936(2),819,808(2),752,475(2),436,315(3),302 HF298=-96.7+/-8. kJ REF=Burcat G3B3 {HF298=-92.9+/-0.5 kJ REF=Lebedeva Russ. JPC (Engl. Trans) 40,(1966),1465} Max Lst Sq Error Cp @ 6000 K 0.63%. C6H15N (C2H5)3N T 2/13C 6.H 15.N 1. 0.G 200.000 6000.000 B 101.19004 1 1.41920583E+01 4.14343061E-02-1.49713982E-05 2.41631530E-09-1.44379497E-13 2 -1.93147368E+04-4.39746835E+01 9.96297653E+00-2.90257486E-03 1.57429488E-04 3 -1.99843535E-07 7.82805472E-11-1.55041994E+04-8.81106539E+00-1.16298404E+04 4 24935-24-8 C6H15O+ Oxonium TriEthyl (C2H5)3O+ SIGMA=3 STATWT=1 IA=27.8116 IB=43.9193 IC=62.5374 [Ir(CH3)=0.52056 ROSYM=3 V(3)=780. cm-1]x3 Nu=3193(2),3183, 3163(2),3160,3149,3143.5(2),3127,3107,3102,3077,3075.3(2),1541,1537,1527.5(2), 1521,1514(2),1507.4(2),1463,1450,1446,1441,1413,1386,1337(2),1300,1221,1210, 1157,1149,1121,1109,1010,980,977,861,856,811,808,782,668,468,418,369,323(2),281, 252,216,178 HF298=414.698+/-8 kJ REF=Burcat G3B3 thermal electron {HF298=406. kJ REF=Tu & Holmes J Am Soc Mass Spetrom. 10,(1999),386 stationary electron} Max Lst Sq Error Cp @ 1300 K 0.62% C6H15O+ (C2H5)3O+ T11/14C 6.H 15.O 1.E -1.G 298.150 6000.000 B 103.18215 1 1.38748821E+01 4.23805960E-02-1.50162400E-05 2.40134262E-09-1.42793078E-13 2 4.23572955E+04-5.00923764E+01 3.65827166E+00 4.63430467E-02 2.98234566E-05 3 -6.17841058E-08 2.54571186E-11 4.65724949E+04 9.09434099E+00 4.98764209E+04 4 122-52-1 C6H15PO3 TriEthylPhospate (C2H5O)3P SIGMA=3 STATWT=1 IA=84.2989 IB=96.8949 IC=147.5719 [Ir(CH3)=0.5146 ROSYM=3 V(3)=280. cm-1]x3 [Ir(C2H5O)=4.62347 ROSYM=1 V(3)=860. cm-1]x3 Nu=3137(3),3125(3),3106,3081,3052(2),3051(2),3044, 3032,3012,1537(2),1533,1514(3),1498(3),1436,1430.5(2),1405(2),1400,1310.2(2), 1306,1188,1181.1(2),1131,112,1123,1088,1067,1049,959,937,931,828,820(2),749, 738.5,717,558,438,417,334,321,288,276,259,246,226,173,112,[88,85,78,41,26.3,23.3 internal rotations] REF=Burcat B3LYP/6-31G(d) HF298=-808.0+/-4. kJ G3X calc REF=Dorofeeva & Moiseeva JPC A 110(28),(2006),8925 Max Lst Sq Error Cp @ 6000 K 0.58%. C6H15PO3 (C2H5O)P T 8/16C 6.H 15.P 1.O 3.G 200.000 6000.000 B 166.15526 1 2.03189708E+01 4.40990031E-02-1.59528175E-05 2.57740177E-09-1.54136372E-13 2 -1.07007897E+05-7.13691759E+01 1.10929275E+01 2.36699232E-02 1.08447989E-04 3 -1.54709482E-07 6.23870643E-11-1.02220769E+05-1.26155886E+01-9.71795091E+04 4 68745-21-1 C6H15P Triethylphosphyne (C2H5)3P SIGMA=3 STATWT=1 IA=46.1279 IB=46.4504 IC=84.2288 [Ir(CH3)=0.52056 ROSYM=3 V(3)=270. cm-1]x3 Ir(C2H5)=4.62347 ROSYM=1 V(3)=1049. cm-1 [Ir(C2H5)=4.6966 ROSYM=1 V(3)=1400. cm-1]x2 Nu=3120.3(3),3109(3),3075(2),3073,3047.2(3),3025.7(2),3023,1534.2(3),1529(3), 1497.5(2),1492,1440(3),1310,1297(2),1286,1281(2),1076(3),1015,1006.5(2),994(3), 778.5,760.5(2),662(2),610,359,321,241.5(2),240 HF298=-35.006+/-2 kcal REF=Burcat G3B3 {HF298=-150.0 kJ REF=Dorofeeva & Moiseeva JPC A 110(28), (2006),8925; HF298=-152.7+/-2.8 kJ REF=Korcher Baer et al JPC 111(1),(2007),16 mass spectrom} Max Lst Sq Error Cp @ 200 & 6000 K 0.60%. C6H15P (C2H5)3P T 2/13C 6.H 15.P 1. 0.G 200.000 6000.000 B 118.15706 1 1.57061003E+01 3.98562793E-02-1.43499662E-05 2.31005729E-09-1.37770128E-13 2 -2.56136609E+04-5.02306062E+01 9.52229173E+00 7.00356897E-03 1.36902339E-04 3 -1.84319433E-07 7.42759342E-11-2.16463004E+04-6.68140794E+00-1.76156026E+04 4 34390-43-7 C6H15P+ TriethylPhosphine cation (C2H5)3P+ SIGMA=3 STATWT=2 IA=36.7646 IB=55.7673 IC=80.7613 [Ir(C2H5)=4.62347 ROSYM=1 V(3)=860. cm-1]x3 Nu=3158, 3153.2(2),3151,3148,3143,3119,3107,3095,3074,3069.1(2),3065,3040,3020,1514.5(2), 1509.5,1506.5(3),1463,1451,1439.2(2),1432,1427,1299,1285,1277,1266,1259,1248, 1080,1069,1060,1018,1004,984,980,973.5,955,779,768,713,687.5,675,579,413,307, 272,254,233,229,171,160,115,[75,68.3,54.3 internal rotation] REF=Burcat B3LYP/6-31G(d) HF298=577.8+/-4. kJ thermal Electron REF=Korcher Baer et al JPC 111(1),(2007),16 mass spectrom Max Lst Sq Error Cp @ 6000 K 0.58%. C6H15P+ (C2H5)3P+ T 8/16C 6.H 15.P 1.E -1.G 298.150 6000.000 B 118.15651 1 1.61385384E+01 4.06790654E-02-1.46124644E-05 2.34873392E-09-1.39928939E-13 2 6.14795590E+04-5.40351004E+01 3.46828914E+00 6.17172074E-02-6.99315361E-06 3 -2.84190736E-08 1.46406751E-11 6.58267981E+04 1.52008685E+01 6.94929707E+04 4 670-54-2 C6N4 TetraCyanoEthylene (CN)2C=C(CN)2 SIGMA=4 STATWT=1 IA=56.82028 IB=57.6820 IC=114.5022 Nu=2369,2349,2345(2),1588,1305,1168,982,736,610,603.5, 597,536,518,474,438,390,268,254,154,146,119,106,76 HF298=163.32+/-2 kcal REF=Burcat G3B3 {HF298=168.2 kcal REF=NIST 94; HF298=164.46 kcal REF=Webbook from 1972 data} Max Lst Sq Error Cp @ 1300 K 0.46%. C6N4 (CN)2C=C(CN)2T 2/16C 6.N 4. 0. 0.G 200.000 6000.000 B 128.09116 1 1.71742659E+01 1.02785218E-02-3.84646286E-06 6.37823674E-10-3.88916016E-14 2 7.58998019E+04-5.61236015E+01 2.70289388E+00 7.29911292E-02-1.19953583E-04 3 1.03374612E-07-3.49097955E-11 7.90072271E+04 1.36541772E+01 8.21853459E+04 4 3470-17-5 C6N6O6 BENZOTRIFUROXAN (BTF) SIGMA=3 A=B=0.15716 C=0.07858 NU=86(2),104,164, 183(2),276(2),312,372(2),[420],428(2),509,[570(2)],642(2),649,[651],740(2), [736(2),810],785,886,931,[935(2),965(2)],1099,[1082(2)],1290,[1304(2),1415(2)], 1487,[1570(2)],1602,1659,[1656(2)] REF=Gong, Xiao & Dong Chineese J. Struct. Chem. 18,(1999),124-130 NO GASEOUS HEAT OF FORMATION AVAILABLE HF298(Solid)= 144.9 +/-0.8 kcal REF=Rouse J. Chem. Eng. Data, 21,(1976),16-20. Max Lst Sq Error Cp @ 1300 K 0.53 %. BENZOTRIFUROXAN T 8/99C 6.N 6.O 6. 0.G 200.000 6000.000 D 252.10284 1 3.25028258E+01 1.96519737E-02-7.62353333E-06 1.29360949E-09-8.01216134E-14 2 -1.33442030E+04-1.47193860E+02-8.43434844E-01 1.03343605E-01-6.42039528E-05 3 -7.99732470E-09 1.54458617E-11-3.76608113E+03 2.69680087E+01 N/A 4 13232-74-1 C6N6O12 Hexanitrobenzene (HNB) C6(NO2)6 SIGMA=12 STATWT=1 IA=286.4788 IB=286.6255 IC=522.6130 [Ir(NO2)=5.96 ROSYM=2 V(3)=380. cm-1 estim.]x6 Nu=1696.6(3),1691(2),1690,1622.7(3),1421.7(2),1413,1389.4(2),1384.5(3),1361, 1232,1177,976.2(2),896(2),882,837,816,787,777.8(2),751(2),742(2),678,643.4(2), 636.3(2),593,476.3(2),370,351,329(2),305(2),263(2),203(2),182.5,173(2),170(2), 135,102,97.4 REF=Burcat B3LYP/6-31G(d) HF298=4.18 kcal REF=Purdue U AAE Propulsion Database {HF298=-2.3 kcal REF=NIST 94; HF298=44.8 kcal method of REF=Keshavarz & Tehrani Prop. Explos. Pyrotech 32(2),(2007),155; HF298=82.23 kcal REF=Liao, Ju, Zhao, Yi Propel. Explos. Pyrotech. 35,(2010),567} Max Lst Sq Error Cp @ 1300 K 0.58%. C6N6O12 C6(NO2)6 T 8/14C 6.N 6.O 12. 0.G 200.000 6000.000 B 348.09744 1 4.28563034E+01 2.55191357E-02-1.03635091E-05 1.79300594E-09-1.12102488E-13 2 -1.49532915E+04-1.78820038E+02 1.40662185E+01 7.44316159E-02 8.08179561E-06 3 -7.24195433E-08 3.55327467E-11-5.34371418E+03-2.22540054E+01 2.10344566E+03 4 20888-06-6 C6T6 HexaTritium Benzene SIGMA=12 STATWT=1 IA=18.8143 IB=20.9148 IC=39.729 Nu=3197,2047.5,2040.5,2030,2022,2005,1598,1594,1407,1348,1338,1167,962,931,922, 894,792,744,724.3(2),705,694,661,595,568.5(2),544,449,342,320 HF298=6.9725+/-2. kcal REF=Burcat G3B3 Approximate Polynomial Calculation Max Lst Sq Error Cp @ 1300 K 0.65%. C6T6 Benzene T-6 T 9/12C 6.D 6. 0. 0.G 200.000 6000.000 D 90.1632 1 1.56429317E+01 1.76475265E-02-6.65851166E-06 1.11026606E-09-6.79641320E-14 2 -3.56484906E+03-6.33150966E+01-3.37933522E+00 6.70158885E-02-4.74359653E-05 3 7.91212665E-09 3.56153385E-12 1.93935668E+03 3.59317717E+01 3.50867820E+03 4 129066-01-9 C7 linear SIGMA=2 STATWT=1 B0=0.030613 Nu=2154,1547,549,2138,1898,1077, 496(2),190(2),708(2),293(2),80(2) REF=Van-Orden Saykally Chem. Rev. 98,(1998), 2313 HF0=312.94+/-2 kcal REF=Karton Tarnopolsy Martin Molec Phys 107,(2009), 977 {HF298=317+/-4 kcal REF=Van-Orden Saykally Chem. Rev. 98,(1998),2313} Max Lst Sq Error Cp @ 1300 K 0.47%. C7 linear singlet T04/09C 7. 0. 0. 0.G 200.000 6000.000 B 84.07490 1 1.26083266E+01 6.67144456E-03-2.52621952E-06 4.22093703E-10-2.58706421E-14 2 1.54475261E+05-3.71489229E+01 3.38696683E+00 4.56108600E-02-7.47844134E-05 3 6.56305567E-08-2.26941954E-11 1.56544526E+05 7.67058229E+00 1.59039879E+05 4 335-57-9 C7F16 PERFLUOROHEPTANE SIGMA=18 CALCULATED and EXTRAPOLATED USING NIST 93 AND BOZZELLI & RITTER'S PROGRAM. HF298=-3383.60 KJ REF=DOMALSKI & HEARING JCPRD 22 (1993) p. 1059 Max Lst Sq Error Cp @ 1400 K 0.2%. C7F16 T12/94C 7F 16 0 0G 298.150 5000.000 D 388.05145 1 0.49255494E+02 0.15917852E-01-0.66760164E-05 0.12359725E-08-0.84204573E-13 2 -0.42550985E+06-0.20796807E+03-0.31954899E+01 0.18606616E+00-0.21215520E-03 3 0.11047553E-06-0.21600066E-10-0.41264667E+06 0.55907556E+02-0.40699560E+06 4 129066-03-1 C7H linear Radical SIGMA=1 STATWT=2 IB=96. Nu=3321,2223,2154,2055,1317,1004, 535,625(2),527(2),467(2),336(2),201(2),80(2) HF298=1090+/-30. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197, (1992), 53. Max Lst Sq Error Cp @ 1300 K 0.41%. C7H T11/07C 7.H 1. 0. 0.G 200.000 6000.000 C 85.08284 1 1.38132116E+01 7.95859010E-03-2.91518811E-06 4.76873382E-10-2.88137491E-14 2 1.26161388E+05-4.23319022E+01 1.11875016E+00 6.91735517E-02-1.24650496E-04 3 1.12445894E-07-3.87830270E-11 1.28585392E+05 1.73765697E+01 1.31096120E+05 4 155204-50-5 C7H4 TriEthynylMethane CH(CCH)3 SIGMA=3 STATWT=1 IA=30.4574 IB=30.4668 IC=57.7644 Nu=3496,3495(2),2988,2254.5,2247(2),1300.3(2),1032(2),849.5, 637(2),634,626,624(2),565.6,543(2),329,324(2),155.5,127(2) HF298=173.467+/-2. kcal REF=Burcat G3B3 {HF298=161.6 kcal REF=NIST 94 est.} Max Lst Sq Error Cp @ 6000 K 0.38% C7H4 CH(CCH)3 T 4/13C 7.H 4. 0. 0.G 200.000 6000.000 B 88.10666 1 1.47579036E+01 1.39510918E-02-4.89898038E-06 7.78963744E-10-4.61443141E-14 2 8.16485832E+04-4.84301304E+01-1.08415641E+00 8.25042003E-02-1.25034817E-04 3 9.88369253E-08-3.06793177E-11 8.48715121E+04 2.74900595E+01 8.72914854E+04 4 80039-46-9 C7H4(NO2)3 TriNitroBenzyl Radical SIGMA=2 STATWT=2 IA=155.5231 IB=156.8001 IC=304.7800 Ir(CH2)=0.28685 ROSYM=3 V(3)=1224. cm-1 [Ir(NO2)o,m=5.96 ROSYM=2 V(3)=800. cm-1]x2 Ir(NO2)p=5.96 ROSYM=2 V(3)=1000. cm-1 est Nu=3352,3274(2), 3248,1656(2),1639,1604,1559,1514,1444(2),1393,1384,1375,1356,1304,1229,1180, 1100,1029,966,960,949,902,869,832(2),784,763,742,737,707.1(2),612,570,548,513, 455,428,399,375,351,334,320,292,196,181,155,118 REF=Burcat B3LYP/6-31G(d) HF298=37.9 kcal REF=NIST 94 {HF298=38.45 kcal REF=Pitz & Wesbrook Proc. Comb. Inst. 31,(2007),2343 THERM} Max Lst Sq Error Cp @ 1300 K 0.51%. C7H4(NO2)3 TNT r T 7/14C 7.H 4.N 3.O 6.G 200.000 6000.000 B 226.12328 1 3.10347187E+01 2.34058458E-02-8.92217776E-06 1.49160232E-09-9.13232592E-14 2 6.47840460E+03-1.29816846E+02 1.69494283E-01 1.12334236E-01-9.89242505E-05 3 3.46462694E-08-1.30708323E-12 1.48346101E+04 2.87176016E+01 1.90719116E+04 4 100-47-0 C7H5N PHENYL-CN (BENZONITRILE) SIGMA=1 STATWT=1 IA=14.8498 IB=54.4618 IC=69.3115 Nu=3223(2),3212,3204,3193,2349,1660,1634,1541,1492,1368,1339,1227, 1212,1197,1113,1056,1018,1008,976,941,861,777,775,704,638,570,559,465,411,392, 165,147 HF298=50.924 kcal REF=Burcat G3B3 calc {HF298=52.3 kcal REF=STULL WESTRUM & SINKE (1969) also Evans & Skinner Trans Farad. Soc 55(1959),255} Max Lst Sq Error Cp @ 200 K 0.62%. C7H5N PhenylCN T09/06C 7.H 5.N 1. 0.G 200.000 6000.000 B 103.12134 1 1.39611995E+01 2.07534433E-02-7.52243164E-06 1.22215832E-09-7.35027372E-14 2 1.91070298E+04-4.92867771E+01 8.92342266E-01 3.58896831E-02 3.08693607E-05 3 -7.31392091E-08 3.38286898E-11 2.36204064E+04 2.29691290E+01 2.56258055E+04 4 273-53-0 C7H5NO Benzoxazole SIGMA=1 STATWT=1 IA=21.1655 IB=49.4024 IC=70.5679 Nu=3291,3228,3223,3208,3194,1673.5,1655,1580.5,1524,1496,1399,1340,1314,1272, 1190,1179.5,1133,1100.5,1033,980.5,942,936,882,876,858,799,776,764,635,633,587, 549,432,421,263,229 HF298=28.61+/-8 kJ REF=Burcat G3B3 {HF298=29.3 kJ REF=Dorofeeva et al G4 calc; HF298=45.1+/-0.5 kJ REF=Steele et al JCT 24, (1992),449 error? HF0?} Max Lst Sq Error Cp @ 200 K 0.89%. C7H5ON BenzoxazoleT 5/12C 7.H 5.N 1.O 1.G 200.000 6000.000 B 119.12074 1 1.56706689E+01 2.21809321E-02-8.10530700E-06 1.32420349E-09-7.99544490E-14 2 -4.05294621E+03-6.09943719E+01-2.49438279E-01 3.55982584E-02 5.64044592E-05 3 -1.10125566E-07 4.93628298E-11 1.62912796E+03 2.80948503E+01 3.44099556E+03 4 271-58-9 C7H5NO Anthranil (Benzisoxazole) SIGMA=1 STATWT=1 IA=21.2709 IB=51.0404 IC=72.3113 Nu=3288,3226,3215,3201,3191,1699,1611,1571,1511,1442,1424,1394.5, 1298,1270,1192,1170,1162,1013,997,962,937,921,906,863,805,772,769.5,748,615, 608.5,561.5545.5,446,407,257,214.5 HF298=43.767+/-2 kcal REF=Burcat G3B3 {HF298=180.8+/-2.1 kJ REF=Matos et al Eur J Org Chem 41,(2009),308} Max Lst Sq Error Cp @ 200 K 0.83%. C7H5NO Anthrani T 5/12C 7.H 5.N 1.O 1.G 200.000 6000.000 B 119.12074 1 1.59305761E+01 2.19329785E-02-8.01209455E-06 1.30869180E-09-7.90060365E-14 2 1.44976993E+04-6.21112913E+01-5.74471624E-01 4.00061215E-02 4.50006254E-05 3 -9.85283399E-08 4.51772104E-11 2.02032835E+04 2.92869927E+01 2.20343481E+04 4 95-16-9 C7H5NS Benzothiazole SIGMA=1 STATWT=1 IA=26.5906 IB=63.1001 IC=69.6907 Nu=3238,3222,3213,3203,3191,1654,1614,1548,1503,1477,1363.5,1336,1303,1234,1192, 1152.5,1075,1047,988,949,882,875,831,802,774,740,715,665,599,538,509,495,431.5, 356.5,214.5,196.5 REF=Burcat G3B3 HF298=204.17+/-0.37 kJ REF=Steele et al JCT 24,(1992),449 {HF298=196.991+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K 0.68% C7H5NS Benzothiaz T 5/12C 7.H 5.N 1.S 1.G 200.000 6000.000 B 135.18734 1 1.66443025E+01 2.12477198E-02-7.75347702E-06 1.26554517E-09-7.63633749E-14 2 1.69080095E+04-6.45478007E+01-9.23876762E-01 4.91355263E-02 1.97405196E-05 3 -7.21021911E-08 3.54777490E-11 2.25987315E+04 3.07414613E+01 2.45558668E+04 4 272-16-2 1,2-C7H5NS 1,2-Benzothiazole SIGMA=1 STATWT=1 IA=25.7492 IB=64.8431 IC=90.5223 Nu=3216,3208,3197,3194,3189,1653,1551,1503,1462,1381,1339,1280,1249, 1196,1160,1080,1047,991,952,907,894,867,766,752,739,723,669,584,541,498,496, 431.5,341,206,198 HF298=52.16+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.66%. 1,2-C7H5NS 1,2-BeT 5/12C 7.H 5.N 1.S 1.G 200.000 6000.000 B 135.18734 1 1.66087672E+01 2.13052698E-02-7.77998011E-06 1.27043561E-09-7.66810396E-14 2 1.86092899E+04-6.42751811E+01-7.13372009E-01 4.80097590E-02 2.17086137E-05 3 -7.35158465E-08 3.58386573E-11 2.42631561E+04 2.98830575E+01 2.62477813E+04 4 879867-36-4 C7H5N2O4 2,4-DiNitroToluene-6-yl C7H5(NO2)2* SIGMA=1 STATWT=2 IA=54.8149 IB=152.9755 IC=206.9224 Ir(CH3)=0.51666 ROSYM=3 V(3)=1224. cm-1 Ir(NO2)o=5.96 ROSYM=2 V(3)=800. cm-1 Ir(NO2)p=5.96 ROSYM=2 V(3)=1000. est Nu=3287,3241,3157,3144,3076,1670,1663,1634,1568,1507.3(2),1465,1436,1410,1398, 1386,1353,1224,1202,1139,1068,1063,1016,961,929,909,844,799,774,742,709,661,644, 567,519,507,456,389,351,338,287,282,222,167,162 REF=Burcat B3LYP/6-3G(d) HF298=64.2 kcal REF=NIST 94 {HF298=65.37 kcal REF=Pitz & Westbrook Proc. Comb Inst 31,(2007),2343} Max Lst Sq Error Cp @ 1300 K 0.53%. C7H5(NO2)2 2,4-D T 7/14C 7.H 5.N 2.O 4.G 200.000 6000.000 B 181.12568 1 2.47264450E+01 2.38382559E-02-8.93314076E-06 1.47925660E-09-9.00325333E-14 2 2.18763446E+04-9.90430366E+01 1.49527200E+00 7.96973766E-02-4.10184492E-05 3 -1.28843874E-08 1.37309721E-11 2.86997700E+04 2.29483847E+01 3.23065099E+04 4 879867-37-5 C7H5N2O5 2-Methyl-3,5-Dinitro Phenoxy radical C7H5(NO2)2O* SIGMA=1 STATWT=2 IA=84.2488 IB=153.7588 IC=235.7454 [Ir(NO2)=5.96 ROSYM=2 V(3)=800. cm-1]x2 Ir(CH3)=0.51666 ROSYM=3 V(3)=1224. cm-1 Nu=3278,3265,3181,3129,3070,1673, 1656,1584,1553,1509,1492,1474,1441,1424,1401,1392,1353,1509,1492,1474,1441,1424, 1401,1392,1353,1286,1216,1163,1100,1069,1046,969,925,920,913,823,776,762,746, 704,700,655,559,536,502,463,428,371,345,342,308,259,198,184,163,129 REF=Burcat B3LYP/6-31G(d) HF298=-4.0 kcal REF=NIST 94 {HF298=-2.73 kcal REF=Pitz & Westbrook Proc Comb Inst 31,(2007),2343} Max Lst Sq Error Cp @ 1300 K 0.53%. C7H5(NO2)2O* T 7/14C 7.H 5.N 2.O 5.G 200.000 6000.000 B 197.12508 1 2.68665120E+01 2.47027504E-02-9.26818384E-06 1.53609119E-09-9.35524042E-14 2 -1.32319061E+04-1.09179012E+02 1.98035161E+00 8.65174528E-02-5.09141763E-05 3 -4.86559044E-09 1.10255797E-11-5.99450541E+03 2.10908986E+01-2.01286666E+03 4 118-96-7 C7H5(NO2)3 TNT Tri-Nitro-Toluene Solid Cp 290-345 REF= Yin,Ziru,Ganghe, Chengyun 17th Internat. Pyrotech. Seminar 1991 Vol 1, 515-521 S298=68.1 cal REF=Lenchitz et al JCT 3,(1971),689 HF298(solid)=-15.1+/-1.2 kcal REF=Rouse J. Chem. Eng. Data 21 (1976),16-20 {HF298=-26 kJ REF=Agrawal High Energy Materials Wiley-VCH 2010; HF298(sol)=-16.32 kcal REF=Keshavarz J. Hazard. Material 169, (2009),890} Max Lst Sq Error Cp @ 340 K **1.7 %** TNT Solid Yin T12/08C 7.H 5.N 3.O 6.S 290.000 353.800 F 227.13122 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 4.76323267E+03-6.62925737E+01 3.45483562E-01 3 -7.95964538E-04 6.85394484E-07-2.83973511E+05-1.70172124E+04-7.59857165E+03 4 118-96-7 C7H5(NO2)3 TNT Tri-Nitro-Toluene SIGMA=2 STATWT=1 IA = 151.9571 IB= 161.4057 IC=305.6182 Ir(NO2)para=5.96 ROSYM=2 V(2)=3.11 kcal (Ir(NO2)meta=5.96 ROSYM=2 V(2)=7 kcal)x2 Ir(CH3)=0.51666 ROSYM=3 V(3)=3.5 kcal NU=3273(2),3192,3160,3091,1678(2),1649,1635,1616,1517,1501,1486,1443,1434, 1407,1397,1394,1362,1225(2),1189,1105,1064,1056,959.5(2),950,918,836,803,783, 780,743,736,712,666,657,547,537,479,469,387,368,353,328,324,296,196,189,182,151, 122 REF=Burcat B3LYP calc HF298=5.76 kcal REF=Lenchitz et al J. Chem. Thermodyn 3,(1971),689 Max Lst Sq Error Cp @ 1300 K 0.57% C7H5(NO2)3 (TNT) A 8/05C 7.H 5.N 3.O 6.G 200.000 6000.000 B 227.13122 1 3.18243437E+01 2.61420691E-02-1.00880385E-05 1.69978925E-09-1.04624131E-13 2 -1.04731295E+04-1.37140750E+02 3.19573446E+00 8.62220253E-02-2.31687328E-05 3 -4.31207526E-08 2.63452650E-11-1.60910932E+03 1.54067756E+01 2.89852800E+03 4 N/A C7H5N3O6 2-Methyl-3,5-Nitro-PhenylNitrite C7H5(NO2)2-ONO SIGMA=1 STATWT=1 IA=153.7957 IB=180.5180 IB=227.8470 Ir(CH3)=0.51666 ROSYM=3 V(3)=1000. cm-1 [Ir(NO2)=5.96 ROSYM=2 V(3)=400. cm-1]x2 Ir(NO)=1.8102 ROSYM=2 V(3)=600. Nu=3280,3263,3181,3142,3082,1861,1675,1662,1631,1617,1516,1509,1489,1449,1436, 1403,1393,1358,1273,1225,1205,1112,1070,1063,992,944,939,928,849,808,780,774, 746,717,689,655,595,565,534,496,433,411,359,350,339,310,257,253,183,168,162,143, 105 REF=Burcat B3LYP/6-31G(d) HF298=-42.012 kJ REF=Pitz & Westbrook Proc. Comb. Inst. 31,(2007),2343 Supplement Database THERM Max Lst Sq Error Cp @ 1300 K 0.54%. C7H5(NO2)2-ONO 2 T 7/14C 7.H 5.N 3.O 6.G 200.000 6000.000 B 227.13122 1 2.96870690E+01 2.72801050E-02-1.02340602E-05 1.69516526E-09-1.03235724E-13 2 -1.73770968E+04-1.20139902E+02 5.96187207E+00 7.78982455E-02-2.52948944E-05 3 -2.93860983E-08 1.91459185E-11-1.00202070E+04 6.20836119E+00-5.05285339E+03 4 479-45-8 C7H5N5O8 Tetryl Solid N Methyl-N,2,4,6-tetranitroaniline Cp 290-345 REF= Yin, Ziru,Ganghe,Chengyun 17th Internat. Pyrotech. Seminar 1991 Vol 1, 515-521 S298=78.9 REF=Dorofeeva estimates HF298(solid)=9.8+/- 1.1 kcal REF=Krien, Licht, Zierath Thermochim Acta 6, (1973), 465-472. {HF298=34. kJ (solid? g?) REF=J P Agrawal High Energy Materials Wiley-VCH 2010} Max Lst Sq Error Cp @ 335 K 0.70 % Tetryl Solid Yin T12/08C 7.H 5.N 5.O 8.S 290.000 401.500 F 287.14350 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00-2.53679003E+03 2.97271189E+01-1.28541885E-01 3 2.45677286E-04-1.74152468E-07 1.72331689E+05 9.51707706E+03 4.93152332E+03 4 479-45-8 C7H5N5O8 Tetryl gas Methyl-N,2,4,6-tetranitroaniline SIGMA=1 STATWT=1 IA=181.7239 IB=299.1157 IC=420.911 [Ir(NO2)=5.96 ROSYM=2 V(3)=280 cm-1]x4 Ir(CH3)=0.52 ROSYM=3 V(3)=480. cm-1 Ir(-N(CH3)NO2)=7. ROSYM=1 V(3)=800 cm-1 Nu=3128,3060,3051,2990,2959,2067,1929(2),1919,1782,1764,1606,1598,1586,1575, 1546,1510,1406,1378,1357,1352,1327,1299,1254,1192,1117,1048,1019,1001,983,975, 964,868,815,780,764,749,747,680,675,661,642,625,573,532,523,474,463,399,370,356, 341,307,298,287,240,178,155,151,141,135,113,95 REF=Burcat MOPAC 2000 PM3 HF298=36.4+/-3. kcal REF=Osmont, Catoire et al C&F 151,(2007),262 {HF298=26.3 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error Cp @ 1300 K 0.61%. C7H5N5O8 Tetryl T 7/13C 7.H 5.N 5.O 8.G 200.000 6000.000 D 287.14350 1 3.46741298E+01 3.34548143E-02-1.28801468E-05 2.16482768E-09-1.32962998E-13 2 3.82807222E+03-1.37186769E+02 9.76393105E+00 8.05790466E-02-1.51604278E-05 3 -3.99133855E-08 2.20114976E-11 1.20269097E+04-2.60734825E+00 1.83170866E+04 4 2652-65-5 C7H5O Benzaldehyde Radical C6H5-C*=O SIGMA=1 STATWT=2 IA=15.5493 IB=53.4675 IC=69.0168 Ir=2.03795 ROSYM=2 V(3)=1300 cm-1 estim Nu=3218,3215,3206,3198, 3188,1894,1651,1635,1529,1493,1365,1345,1210,1195,1171,1108,1051,1019,1011,983, 951,869,811,767,702,635,623,467,440,418,241,205 HF298=116.8 kJ REF=Marochkin & Dorofeeva Comp & Theor. Chem 991,(2012),182 {HF298=29.781 kcal REF=Burcat G3B3 calc 2008; HF298=116.3+/-10.9 kJ REF=Luo Compre Handbook Chem. Bond Ener CRC 2007} Max Lst Sq Error Cp @ 200 K 0.65% @ 6000 K 0.52%. C7H5O C6H5-C*O T01/13C 7.H 5.O 1. 0.G 200.000 6000.000 B 105.11400 1 1.47994023E+01 1.95514720E-02-7.08123633E-06 1.14801298E-09-6.89549591E-14 2 7.31104209E+03-5.20904315E+01 1.46730503E+00 3.41141681E-02 3.62308046E-05 3 -8.05023430E-08 3.70387613E-11 1.19154901E+04 2.17255734E+01 1.40477310E+04 4 121-14-2 C7H6N2O4 2,4-DiNitroToluene SIGMA=1 STATWT=1 IA=56.6472 IB=152.5173 IC=207.6987 [Ir(NO2)=5.96 ROSYM=2 V(3)=320. cm-1]x2 Ir(CH3)=0.52 ROSYM=3 V(3)=1000. cm-1 Nu=3780,3254,3210,3144(2),3073,1674,1671,1632,1613,1523,1515, 1505,1446,1437,1404,1392,1367,1297,1226,1180,1157,1086,1072,1036.6,997,963,936, 859,847,801,779,744,716,683,652,577,530,503,447,396,355,352,296,288,220,169,159 REF=Burcat B3LYP/6-31G(d) HF298=33.2+/-3.3 kJ REF=Lenchitz et al JCT 3(1971), 689 HF298(s)=-66.4+/-3 kJ REF=Lenchitz et al ibid Max Lst Sq Error Cp @ 1300 K 0.55%. C7H6N2O4 2,4-DNT T 7/14C 7.H 6.N 2.O 4.G 200.000 6000.000 B 182.13362 1 2.35221828E+01 2.73817681E-02-1.01639593E-05 1.67368536E-09-1.01502645E-13 2 -6.39055734E+03-9.31598400E+01 3.84246274E+00 5.43102671E-02 2.97793837E-05 3 -8.57666259E-08 4.01466866E-11 3.20905480E+02 1.49674026E+01 3.99301943E+03 4 100-52-7 C7H6O BENZALDEHYDE SIGMA=1 STATWT=1 IA=16.033 IB=53.65 IC=69.661 ROSYM=2 Ir=1.48 V(3)=1713.8 NU=3084,3063(2),3036,3026,2817,1728,1614,1603,1491,1460, 1387,1314,1276,1202,1168,1160,1074,1026,996,825,649,617,437,224,1003,996,978, 918,852,740,688,450,404,217 HF298=-39.18 kJ REF=Burcat G3B3 {HF298=-36.8 KJ REF=Ambrose, Connett, Green, Hales, Head, & Martin J. Chem. Thermo. 7 (1975), 1143. in excellent agreement with their values} Max Lst Sq Error Cp @ 200 K 0.76% @ 6000 K 0.56% C7H6O C6H5-CHO T08/08C 7.H 6.O 1. 0.G 200.000 6000.000 B 106.12194 1 1.56015162E+01 2.18827888E-02-8.01082769E-06 1.30962791E-09-7.91372656E-14 2 -1.20437393E+04-5.86979950E+01 1.57674040E+00 3.02180643E-02 5.99285319E-05 3 -1.09114726E-07 4.80953568E-11-6.86186490E+03 2.06412628E+01-4.71212086E+03 4 65-85-0 C7H6O2 Benzoic Acid C6H5-C(O)OH SIGMA=1 STATWT=1 IA=21.6968 IB=68.6680 IC=90.3648 Ir(COOH)=4.7535 (G3B3) ROSYM=2 V(3)=280. cm-1 Nu=3700,3232,3228, 3210,3200,3188,1821,1663,1642,1543,1498.5,1395,1368,1354,1224,1203,1195,1129, 1104,1054,1020,1010,986,958.5,869,818,778,730,705,638,632,612,497,437,416.5,384, 216,160 HF298=-71.545+/-2. kcal REF=Burcat G3B3 {HF298=-69.36 kcal REF=Stull Westroom & Sinke 1969} HF298(solid)=-385.2 kJ REF=NIST Webbook Max Lst Sq Error Cp @ 200 K 0.70% C7H6O2 C6H5-COOH T 2/11C 7.H 6.O 2. 0.G 200.000 6000.000 B 122.12134 1 1.61565224E+01 2.36670124E-02-8.61709181E-06 1.40139341E-09-8.42751215E-14 2 -4.35702715E+04-5.92512040E+01 1.61115192E+00 3.47975197E-02 5.39575952E-05 3 -1.04489253E-07 4.66465473E-11-3.83218865E+04 2.24209816E+01-3.60026364E+04 4 3551-27-7 C7H7 2,4,6-Cycloheptatriene-1-yl SIGMA=2 STATWT=2 Ia=22.6219 Ib=22.6281 Ic=45.2499 Nu=3198,3189.3186,3171,3154,3148(2),1660,1636,1560,1505,1494,1429, 1316,1298,1256,1198,1009,993,984,981,968,916,908,851,844,769,754,657,567,517, 448,421,290,161.6,70.6 HF298=280.7+/-8. kJ HF0=298.3 kJ REF=Burcat G3B3 calc. Max Lst Sq Error Cp @ 200 K 0.72%. C7H7 Cyheptatrien A09/05C 7.H 7. 0. 0.G 200.000 6000.000 B 91.13048 1 1.37839351E+01 2.32922891E-02-8.36543230E-06 1.35064040E-09-8.08726926E-14 2 2.71779724E+04-4.85624908E+01 1.37723080E+00 3.27432725E-02 4.58225372E-05 3 -9.07721756E-08 4.08096948E-11 3.16491191E+04 2.10799820E+01 3.37597997E+04 4 2154-56-5 [F&W notation A1CH2-] C7H7 BENZYL RAD STATWT=2. SIGMA=2. A0=.1845 B0=.0899 C0=.0605 IR=0.2830 ROSYM=2 V(2)=3880 cm-1 NU=3087,3070,3056,3051,1555,1465,1456,1248,1151,1004, 958,801,513,923,803,343,378,947,862,744,675,657,463,195,3141,3075,3058,1534, 1433,1313,1295,1140,1083,944,604,(485 rottor) HF298=208.0+/-1.9 KJ REF=IUPAC DATA SHEET 2003 {HF298=215.5 kJ REF=Thergas; HF298=207.9 kJ (G4) REF=Marochkin & Dorofeeva Comp. & Theo Chem 991,(2012),181} MAX LST SQ ERROR Cp @ 200 K **1.3%** (0.64% @ 6000 K) C7H7 BENZYL RAD IU3/03C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1 0.14723052E+02 0.23034244E-01-0.84847359E-05 0.13916962E-08-0.84247967E-13 2 0.17990189E+05-0.55950989E+02-0.12303836E+01 0.48986376E-01 0.13815518E-04 3 -0.62587233E-07 0.31595731E-10 0.23192877E+05 0.30555495E+02 0.25016622E+05 4 6711-19-9 C7H7+ Benzyl Rad. Cation C6H5CH2+ SIGMA=2 STATWT=2 IA=15.7229 IB=30.1251 IC=45.646 Ir(CH2)=o.283 ROSYM=2 V(3)=2000. cm-1 est. Nu=3274,3242,3239, 3222(2),3217,3178.5,1676,1610,1587,1515,1488,1434,1397,1363,1221,1211,1142,1107, 1053.5,1028,1014,1003.6(2),992,852,825,801,645,630,610,535,420,360,343 HF298=918.76+/-8 kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 1300 K 0.61%. C7H7+ C6H5CH2* T 1/12C 7.H 7.E -1. 0.G 298.150 6000.000 B 91.12993 1 1.33134528E+01 2.33539919E-02-8.41216355E-06 1.36117066E-09-8.16376509E-14 2 1.03918244E+05-4.94188657E+01-4.34522136E+00 6.39140303E-02-2.83974977E-05 3 -1.23158691E-08 1.06793721E-11 1.09225735E+05 4.38643233E+01 1.10500799E+05 4 22904-44-5 C7H7 o-Toluene radical o-C6H4*CH3 SIGMA=1 STATWT=2 IA=14.1871 IB=33.7054 IC=47.3720 Nu=3205,3194,3180,3167,3128.5,3106,3050,1653,1597,1527,1512,1493, 1459,1439,1342,1289,1230,1186,1143,1070,1054.5,1009.5,985,976,929,851,797.5,746, 682,633,518,485,419,328,204.4,36.42 REF=Burcat B3LYP/6-31G(d) HF298=74.5+/-2.1 kcal REF=DaSilva, Chau, Bozzelli JPC A 111,(2007),8663 {HF298=71.6 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.72%. C7H7 o-Toluene RadT10/13C 7.H 7. 0. 0.G 200.000 6000.000 B 91.13048 1 1.28543060E+01 2.42712778E-02-8.75277064E-06 1.41703290E-09-8.50082345E-14 2 3.10872386E+04-4.29177096E+01 2.43474215E+00 2.10368651E-02 7.20305506E-05 3 -1.14038924E-07 4.82416036E-11 3.53949018E+04 1.83045052E+01 3.74896416E+04 4 2396-02-3 C7H7 p-Toluene radical p-*C6H4-CH3 B3LYP/6-31G(d) TS only. MOPAC 2000 TS only NIST 94 does not differentiate between Isomers. Data from Thergas. HF298=74.5 +/-2.1 kcal REF=DaSilva, Chau, Bozzelli JPC A 111,(2007),8663 Max Lst Sq Error Cp @ 1200 K 0.42%. pC7H7 p-Toluene T10/13C 7.H 7. 0. 0.G 298.150 5000.000 E 91.13048 1 1.54341331E+01 1.92416695E-02-5.70424237E-06 9.84157486E-10-7.02026602E-14 2 3.00384746E+04-5.96982732E+01-4.02880163E+00 6.44353846E-02-3.94320298E-05 3 8.78225941E-09 1.28702427E-13 3.61578410E+04 4.37680018E+01 3.74896416E+04 4 68364-31-8 C7H7 Quadricyclane Appex Radical SIGMA=2 STATWT=2 IA=18.1057 IB=18.9705 IC=25.2086 Nu=298,530,557,688,727,732,740,770,783,821,859,905,910,914,978,990, 1011,1033,1037,1041,1055,1125,1214,1255,1270,1283,1324,1370,1372,3201,3207,3209, 3211,3218,3224,3247 HF298=127.753+/-0.5 kcal HF0=132.81 kcal REF=A. Burcat G3B3 calc MAX Lst Sq Error Cp @ 200 K ***1.8%*** (0.54% @ 6000 K) C7H7 Quadricyclan T05/04C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1 1.45613991E+01 2.25398262E-02-8.08474676E-06 1.30450216E-09-7.80859341E-14 2 5.71439268E+04-5.78471674E+01-1.70080734E+00 3.04385802E-02 8.67461662E-05 3 -1.54864793E-07 6.96237489E-11 6.29484088E+04 3.38049379E+01 6.42874387E+04 4 177552-63-5 C7H7 Quadricyclane Basis Radical SIGMA=1 STATWT=2 IA=18.3406 IB=18.7504 IC=25.3788 Nu=392,530,634,659,735,743,776,820,838,873,906,939,945,962,997,1026, 1028,1046,1073,1085,1137,1198,1234,1251,1276,1292,1372,1381,1519,3049,3089,3190, 3193,3202,3213,3225 HF298=138.95+/-0.75 kcal HF0=144.32 kcal REF=A. Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K ***2.0%*** (0.56% @ 6000 K) C7H7 Quadricyc BasT05/04C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1 1.37020207E+01 2.35155030E-02-8.48400888E-06 1.37418106E-09-8.24731805E-14 2 6.29321526E+04-5.31007268E+01-8.65667695E-01 2.02947038E-02 1.09980739E-04 3 -1.75783782E-07 7.63992292E-11 6.86151415E+04 3.14499535E+01 6.99194396E+04 4 177552-64-6 C7H7 Quadricyclane Shoulder Radical SIGMA=1 STATWT=2 IA=18.1867 IB=19.2528 IC=24.8301 Nu=398,523,638,685,725,736,798,807,872,875,904,926,939,950,964,1016, 1034,1047,1076,1080,1171,1179,1210,1249,1257,1282,1336,1384,1516,3065,3110,3195, 3203,3213,3214,3222 HF298=140.76+/-0.75 kcal HF0=148.13 kcal REF=A. Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K ***2.03%** (0.55% @ 6000 K) C7H7 QuadriShould T05/04C 7.H 7. 0. 0.G 250.000 6000.000 B 91.13048 1 1.37942752E+01 2.34051131E-02-8.43790562E-06 1.36605463E-09-8.19586557E-14 2 6.38188219E+04-5.36181270E+01-9.44867622E-01 2.05614652E-02 1.10443183E-04 3 -1.77155804E-07 7.71416023E-11 6.95385117E+04 3.18007641E+01 7.08327779E+04 4 146893-89-2 C7H7+ C5H4*CH=CH2+ 2,4-Cyclopentadiene-1-vinyl-1-yl radical cation SIGMA=2 STATWT=1 IA=11.9761 IB=40.3107 IC=52.2868 Nu=3292,3285,3281,3268,3256,3212, 3192,1667,1618,1583,1514,1410,1335,1329,1313,1169,1136,1118,1094,1027,1011, 985.5,953,932,888,848,759,677,676,540,486.5,458.6,410,238,196,107.7 HF298=1065.6+/-8. kJ REF=Burcat G3B3 thermal electron convention {HF298=212. kcal REF=Eraslan & Brown C&F 74,(1988),19 probably stationary electron convent.} Max Lst Sq Error Cp @ 1300 K 0.56%. C7H7+ C5H4*CH=CH2 T 1/12C 7.H 7.E -1. 0.G 298.150 6000.000 B 91.12993 1 1.37056668E+01 2.31570207E-02-8.27091647E-06 1.33058018E-09-7.94765700E-14 2 1.21663988E+05-4.89981195E+01-2.72312101E+00 6.38004741E-02-3.57169511E-05 3 -2.29125202E-09 6.77372467E-12 1.26454545E+05 3.70614672E+01 1.28161491E+05 4 1122-62-9 C7H7ON 2-AcetylPyridine SIGMA=1 STATWT=1 IA=22.3383 IB=67.4954 IC=89.3105 Ir(CH3)=0.5308 ROSYM=3 V(3)=272. cm-1 Ir(CH3C(=O)-)=4.1896 ROSYM=1 V(3)=1234. cm-1 Nu=3225,3215,3197,3171(2),3111,3052,1806,1637,1631,1514,1510, 1501,1476,1413,1344,1322,1268,1190,1140,1120,1072,1054.5,1012,1010,981,970,917, 795,758(2),633,602.5(2),460,427,411,371,220,182 REF=Burcat G3B3 HF298=-41.3+/- 2.9 kJ REF=Freitas et al JCT 39,(2007),39 {HF298=-47.4+/-8. kJ REF=Dorofeeva et al Struct Chem 22,(2011),1303 G4 calc} Max Lst Sq Error Cp @ 200 K 0.61%. C7H7ON AcetylPyridT 5/12C 7.H 7.O 1.N 1.G 200.000 6000.000 B 121.13662 1 1.62880808E+01 2.59050758E-02-9.43221844E-06 1.53322647E-09-9.21563342E-14 2 -1.26653966E+04-5.91426335E+01 3.03223188E+00 3.07722631E-02 6.39184827E-05 3 -1.12392293E-07 4.88713241E-11-7.60469118E+03 1.66172921E+01-4.96721996E+03 4 99-99-0 C7H7NO2 p-NitroToluene SIGMA=2 STATWT=1 IA=21.2530 IB=105.1156 IC=125.8160 Ir(CH3)=0.52 ROSYM=3 V(3)=1000. Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1 REF=MOPAC 2000. Nu=3240,3086,3060,2980,2940,2930,2870,2460,2360,1960,1920,1780, 1700,1660,1600,1570,1525,1500,1470,1422,1382,1370,1355,1325,1300,1238,1210,1180, 1125,1090,1040,1020,960,853,840,790,740,682,653,632,618,528,465 REF=IR spectrum NIST Webbook HF298=30.9+/-3.9 kJ REF=Lenchitz et al JCT 3,(1971),689 {HF298=30.96+/-12.5 kJ REF=Osmont, Catoire et al Comb Flame 151,(2007),262}. HF298(s)=-48.2+/-3.0 kJ REF=Lenchitz et al JCT ibid. Max Lst Sq Error Cp @ 1300 K 0.79%. C7H7NO2 p-NT T 7/14C 7.H 7.N 1.O 2.G 200.000 6000.000 B 137.13602 1 1.06625120E+01 3.43087847E-02-1.26562256E-05 2.07733495E-09-1.25738335E-13 2 -2.89944981E+03-3.36641882E+01 3.42802259E+00 3.38745469E-03 1.28059265E-04 3 -1.64004066E-07 6.33959908E-11 1.70654529E+03 1.63535133E+01 3.71639459E+03 4 88-72-2 C7H7NO2 o-Nitrotoluene SIGMA=1 STATWT=1 IA=37.3987 IB=66.5712 IC=102.8537 Ir(CH3)=0.52 ROSYM=3 V(3)=1000. Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1 Nu=3255,3217,3204,3191,3141,3137,3068,1674,1640,1616,1527,1520,1507,1480,1447, 1394,1360,1314,1227,1198,1182,1101,1083,1074,1028,1001,974,889,871,807,805,745, 700,681,569,540,499,442,394,367,270,239,222 REF=Burcat B3LYP/6-31G(d) HF298=8.1 kcal REF=NIST 94, THERM Max Lst Sq Error Cp @ 1300 K 0.57%. C7H7NO2 2-NT T 7/14C 7.H 7.N 1.O 2.G 200.000 6000.000 B 137.13602 1 1.80913994E+01 2.70368240E-02-9.89406608E-06 1.61565113E-09-9.74570614E-14 2 -4.37667106E+03-6.92371559E+01 2.05427097E+00 4.32852833E-02 4.26414844E-05 3 -9.34633779E-08 4.22346906E-11 1.32770529E+03 2.01371410E+01 4.07605499E+03 4 26397-37-5 C7H7O Benzyl Alcohol Radical C6H5-CH2O* SIGMA=1 STATWT=2 IA=16.6866 IB=55.6999 IC=71.8119 Ir=3.2959 ROSYM=2 [V(3)=1050. cm-1 REF=est from Borenstein, Group II Molec & Radicals Vol 24 Springer 2002] Nu=3287,3207,3195, 3184,3166,2914,2863,1664,1647,1545,1501,1394,1365,1359,1324,1219,1204,1192,1141, 1113,1088,1054,1018,1001,973,926,866,806,763,713,633,610,571,443,421,413,218,186 HF298=30.093 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.73%. C7H7O C6H5CH2O T10/06C 7.H 7.O 1. 0.G 200.000 6000.000 B 107.12988 1 1.53622870E+01 2.44734564E-02-8.88520657E-06 1.44086796E-09-8.64632894E-14 2 7.83668460E+03-5.60472783E+01 1.39523472E+00 3.46572164E-02 5.32061504E-05 3 -1.03005070E-07 4.60514101E-11 1.28986478E+04 2.24851068E+01 1.51432991E+04 4 N/A (54976-95-3 Phenol, 2-methoxy- anion) C7H7O2 p-guaiacyl (2-methoxyphenyol-p-yl) SIGMA=1 STATWT=2 IA=30.5777 IB=53.8845 IC=83.9255 Ir(CH3)=0.54 ROSYM=3 V(3)=0. Nu=3709,3212,3210,3197, 3162,3095,3033,1666,1610,1538,1525,1518,1491,1462,1389,1318,1292,1254,1236,1207, 1186,1133,1075,1055,919,823,816,790,776,680,587,538,528,510,457,428,345,316,248, 226.5,181 REF=Burcat B3LYP/6-31G(d) HF298=0.6 kJ REF=NIST 94 Max Lst Sq Error Cp@ 1300 K 0.55%. C7H7O2 p-guiacyl T10/12C 7.H 7.O 2. 0.G 200.000 6000.000 C 123.12928 1 1.67749896E+01 2.56328988E-02-9.23722254E-06 1.49516054E-09-8.96951379E-14 2 -7.72114543E+03-6.23665095E+01 1.41212343E+00 4.74352186E-02 1.94138684E-05 3 -6.40076453E-08 3.03225662E-11-2.51655356E+03 2.18597487E+01 7.21630018E+01 4 108-88-3 TOLUENE Liquid REF= TRC 10/86 TABLES. HF298(L)=12.18 kJ. {HF298=12.36+/-0.35 kJ REF=ATcT C} Max Lst Sq Error Cp @ 500 K 0.23% TOLUENE(L) P10/86C 7.H 8. 0. 0.L 178.150 500.000 C 92.14052 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.93676022E+01-1.94722686E-01 9.74773096E-04 3 -1.91472689E-06 1.48097019E-09-4.16318442E+03-1.12019966E+02 1.46490894E+03 4 108-88-3 [F&W notation A1CH3] C7H8 TOLUENE STATWT=1 SIGMA=1 IA=14.652 IB=33.346 IC=48.000 Ir=0.5214 ROSYM=6 V(3)=4.876 cm-1 REF=Rudolph et al Z. Naturforshung 22A,(1967),940 NU=3085,3070,3058,2920,1604,1493,1378,1208,1176,1028,1002,784,524,973,841,406, 2979,1455(3),1040,983,893,734,690,467,217,3037,3028,2950,1540,1331,1313,1153, 1080,1040,620,347 REF=HITCHCOCK & LAPOSA J. Molec. Spectr.54,(1975),223 HF298=50.17 kJ HF0=73.48 kJ {HF298=50.40+/-0.35 kJ REF=ATcT C; V(3)=3.176 cm-1 REF=Melius BAC/MP4 A72L 1987} MAX LST SQ ERROR Cp @ 200 K 0.92 %. C7H8 TOLUENE g 1/93C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1 1.29393610E+01 2.66922277E-02-9.68422041E-06 1.57392386E-09-9.46671699E-14 2 -6.76971149E+02-4.67249759E+01 1.61200102E+00 2.11179855E-02 8.53239986E-05 3 -1.32568501E-07 5.59411406E-11 4.09654820E+03 2.02969771E+01 6.03402967E+03 4 121-46-0 C7H8 NORBORNADIENE 2,5-BICYCLOHEPTADIENE SIGMA=2 IA=19.5824 IB=23.3894 IC=26.4927 REF=Burcat G3B3 NU=3105,3010,2939,1579,1455,1232,1109,938,877,777, 729,417,3073,1287,1240,1111,956,904,741,475,3075,3005,1319,1267,1157,944,914, 871,801,539,3101,2994,1548,1208,1064,1019,897,656.5,500 REF=Shaw et al JCP 89, (1988),716 HF298=212.5+/-1.2 kJ REF=Ruscic ATcT D 2013 {HF298=57.011+/-2. kcal REF=Burcat G3B3; HF298=247.6 kJ REF=STEELE J. Chem Termody. 10,(1978), 919; HF298(liq)=179.133+/-1. kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K **1.65%** @ 6000 K 0.59%. C7H8 NorbornadieneT12/15C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1 1.39557551E+01 2.61957668E-02-9.49917216E-06 1.54347770E-09-9.28256475E-14 2 1.83379517E+04-5.61091920E+01-1.65163534E+00 3.06538283E-02 8.76025877E-05 3 -1.51289215E-07 6.67874366E-11 2.41811790E+04 3.29180661E+01 2.55577298E+04 4 278-06-8 C7H8 Quadricyclane (cyclobutane basis, on oposite edges two cyclopropane & their appex connected by CH2) Tetracyclo[3.2.0.0(2,7).0(4,6)]heptane SIGMA=2 STATWT=1 IA=19.079 IB=19.2921 IC=25.8763 Nu=396,539,686,719,736,743,783,816,849,878, 919,927,943,968,982,1013,1029,1039,1058,1067,1086,1116,1202,1227,1261,1289,1297, 1303,1383,1409,1519,3048,3087,3193,3196,3204,3214,3217,3225 HF298=80.6+/-.5 kcal HF0=86.86 kcal REF=BURCAT G3B3LYP calc {HF298=336 kJ REF=Roth et al Chem Berich 124,(1991),2499-2521 HF298=339.1+/-2.3 kJ REF=Steele J. Chem. Thermodyn. 10(1978),919-927} HF298(L)=302.1+/-2.2 kJ REF=Steele J. Chem. Thermodyn. 10(1978),919-927 Max Lst Sq Error Cp @ 200 K **** WARNING 2.23% **** C7H8 QuadricycleneT05/04C 7.H 8. 0. 0.G 250.000 6000.000 B 92.13842 1 1.35968758E+01 2.61807581E-02-9.41882302E-06 1.52264588E-09-9.12588456E-14 2 3.33651653E+04-5.49086727E+01-5.59833875E-01 1.42094434E-02 1.36122373E-04 3 -2.06102120E-07 8.81203349E-11 3.92576729E+04 2.92384866E+01 4.05592633E+04 4 544-25-2 C7H8 1,3,5-CYCLOHEPTATRIENE SIGMA=1 STATWT=1 IA=19.5270 IB=25.9285 IC=41.5662 Nu=3162(2),3124.5(2),3121.5,3118.3,2996,2986,1671,1649.5,1624,1477,1421,1399, 1381,1338,1283,1266,1202.5(2),1106,1070,1004,996,982,940,927,877,794,772,742, 711,606,561,436,418,315,282,140 HF298=88.704+/-2. kcal REF=Burcat G3B3 {HF298=182.8 kJ REF=DOROFEEVA GURVICH & JORISH JPCRD 1986 Approximate Results} Max Lst Sq Error Cp @ 200 K 0.81% C7H8 CyTriEne T11/11C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1 1.32622377E+01 2.66001521E-02-9.59357633E-06 1.55312880E-09-9.31674960E-14 2 3.78986233E+04-4.89737596E+01 1.32860638E+00 2.71114749E-02 6.96550313E-05 3 -1.16480188E-07 5.01138504E-11 4.26273164E+04 2.01179034E+01 4.46373311E+04 4 2396-63-6 C7H8 1,6-HEPTADIYNE SIGMA=2 STATWT=1 IA=7.1749 IB=88.8764 IC=94.5013 Nu=3094(2),3120,3075,3054.3(2),3025(2),2242.2(2),1532,1506.2(2),1411,1370.5, 1338,1316,1279,1196,1100,1045,1041,1000.6,927.6,856,750,616.8(2),601(2),562,453, 360,353,319,203,101,98.5,94 REF=Burcat G3B3 No Internal Rot. HF298=94.584+/-2. kcal REF=Burcat G3B3 {HF298=395.8 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.52% C7H8 1,6-Diyne T11/11C 7.H 8. 0. 0.G 200.000 6000.000 B 92.13842 1 1.42470330E+01 2.51617734E-02-8.94292233E-06 1.43341325E-09-8.53830962E-14 2 4.11205506E+04-4.75630597E+01 2.65093957E+00 4.75341967E-02-6.58275161E-06 3 -2.70984772E-08 1.53100068E-11 4.47976035E+04 1.46491901E+01 4.75962451E+04 4 108-39-4 and 106-44-5 and 95-48-7 C7H8O CRESOL REF=Kudchadker, Kudchadker, Wilhoit & Zwolinski, JPCRD 7 (1978) 417. ISOMERS WERE COMBINED BY SETTING T0= DELTA E VALUES. BECAUSE OF SLIGHT DIFFERENCES IN CIS AND TRANS M-CRESOL, THEY WERE COMBINED BY SETTING STATWT=2. OTHER ISOMERS ARE O-CRESOL (CIS AND TRANS) AND P-CRESOL. T0=0 STATWT=2. IA=22.72866 IB=47.387225 IC=69.5757 Ir(OH)=.14289 ROSYM=2. V2=1404.62 Ir(CH3)=0.52879 ROSYM=3. V3=0. Nu=3080,3060,3042,3028,1614,1600,1490,1462, 1306,1281,1268,1163,1151,1082,1000,930,733,536,518,443,297,962,880,848,771,685, 560,443,246,211,3614,1182,2980,2951,1439,1439,1380,1038,1008,2924. T0=136.6 STATWT=1. IA=25.5556 IB=38.47713 IC=63.49255 Ir(OH)=0.14374 ROSYM=2. V2=1508.53 Ir(CH3)=0.52952 ROSYM=3. V3=725.01 Nu=3073,3060,3049, 3028,1608,1587,1492,1462,1324,1300,1255,1207,1149,1102,1043,842,748,586,529,429, 275,967,928,844,749,711,542,442,315,191,3600,1164,2974,2944,2916,1441,1441,1381, 1039,986. T0=326.859 STATWT 1. IA=26.4076 IB=37.83980 IC=63.7073 Ir(OH)=0.14146 ROSYM=2. V2=1318.2 Ir(CH3)=0.52985 ROSYM=3. V3=0. Nu=3073, 3060,3049,3028,1608,1587,1492,1462,1324,1300,1255,1207,1149,1102,1043,842,748, 586,529,429,275,967,928,844,749,711,542,442,315,191,3600,1164,2974,2944,2916, 1441,1441,1381,1039,986. T0=567.4 STATWT=1. IA=15.4939 IB=57.13607 IC=72.08980 Ir(OH)=0.142675 ROSYM=2. V2=1295.1 Ir(CH3)=0.521235 ROSYM=3. V3=0. Nu=3062,3030,1615, 1515,1252,1213,1170,1018,843,738,462,949,810,407,922,817,699,507,320,178,3062, 3030,1598,1428,1328,1291,1102,643,426,282,3608,1170,2970,2945,2922,1458,1458, 1379,1043,985. HF298=-132.298 kJ. Max Lst Sq Error Cp @ 1300 K 0.6%. C7H8O CRESOL L 6/87C 7H 8O 1 0G 200.000 6000.000 B 108.13992 1 0.15932987E+02 0.27011160E-01-0.99448722E-05 0.16296689E-08-0.98513298E-13 2 -0.23592065E+05-0.59732841E+02 0.42258267E+00 0.45551636E-01 0.32012513E-04 3 -0.81121959E-07 0.37665658E-10-0.18202621E+05 0.26032903E+02-0.15911701E+05 4 100-51-6 C7H8O BENZYL ALCOHOL C6H5CH2OH SIGMA=1 STATWT=1 IA=17.0268 IB=56.3813 IC=72.8837 Ir(OH)=0.1424 ROSYM=1 V(3)=280. cm-1 Ir(-CH2OH)=3.9407 ROSYM=2 V(3)=1050. cm-1 Nu=3655,3077(2),3040(2),2926,2885,2800,1614,1602,1497,[1467], 1447,1383,[1365,1360,1265,1246,1216,1202],1196,[1119,1083,1056(2)],1023,[995, 968],910,[863],809,737,700,632,596,[472,419,415,256,227] REF=Webbook IR + [] Burcat G3B3 calc for TS state HF298=-94.6+/-3. kJ REF=Papina et al Russ. JPC 69,(1995),1951 Eng. transl {HF298=-100.416 kJ REF=Stein et al., NIST 91} Max Lst Sq Error Cp @ 200 K 0.77%. C7H8O C6H5CH2OH T10/06C 7.H 8.O 1. 0.G 200.000 6000.000 D 108.13782 1 1.51623145E+01 2.69370369E-02-9.80289631E-06 1.59282076E-09-9.57107837E-14 2 -1.88226234E+04-5.47426976E+01 2.85739935E+00 2.38770620E-02 8.40508017E-05 3 -1.33985586E-07 5.69938876E-11-1.37956049E+04 1.73101737E+01-1.13776999E+04 4 N/A C7H8OS Benzyl AlcoholMercaptan C6H5CH(OH)SH Sigma=1 STATWT=1 IA=30.2843 IB=95.4868 IC=109.1243 Ir(SH)=0.55764 ROSYM=1 V(3)=1100. cm-1 Ir(OH)=0.1424 ROSYM=1 V(3)=280. cm-1 Nu=3743,3228,3209,3197,3186,3179,3027,2689,1665,1646, 1546,1501,1429,1366,1361,1323,1245,1216,1202,1193,1127,1097,1057,1018,998,972, 949,921,861.5,810,774,711.5,642,633,600,510,446.5,416,407,327,294,246,219 REF=Burcat B3LYP/6-31G(d) HF298=-20.54 kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 & 6000 K 0.52%. C7H8OS C6H5CHOHSH T 4/14C 7.H 8.O 1.S 1.G 200.000 6000.000 B 140.20382 1 1.84914656E+01 2.61674866E-02-9.39088071E-06 1.51578362E-09-9.07547204E-14 2 -1.87423779E+04-7.06920181E+01 5.28904000E-01 5.61851936E-02 1.41709552E-05 3 -6.89409137E-08 3.47489613E-11-1.29963840E+04 2.63659732E+01-1.03360703E+04 4 90-05-1 C7H8O2 m-Guaiacol (2-Methoxy Phenol) SIGMA=1 STATWT=1 IA=32.1528 IB=54.1704 IC=85.7869 Ir(OH)=0.13967 ROSYM=1 V(3)=280 Ir(CH3)=0.5231 ROSYM=3 V(3)=2200. Ir(CH3O-)=4.035 ROSYM=1 V(3)=900. cm-1 Nu=3705,3221,3216,3204, 3190,3159,3091,3031,1672,1657.5,1557,1536,1518.5(2),1502,1422,1348,1310,1272, 1245,1211,1191,1186,1141.5,1077.5,1058.5,956.5,910,850,847.5,776,755,703,596, 569,538.5,509,472,448,345,312,245 REF=Burcat B3LYP/6-31G(d) HF298=-249.6 kJ REF=NIST 94 Max Lst Sq Error Cp @ 1300 K 0.54%. C7H8O2 Guaiacol T 8/12C 7.H 8.O 2. 0.G 200.000 6000.000 B 124.13722 1 1.74179969E+01 2.69660726E-02-9.77689109E-06 1.58515898E-09-9.51208998E-14 2 -3.81712142E+04-6.51147424E+01 1.39819025E+00 4.75560316E-02 2.76747058E-05 3 -7.56946077E-08 3.51628965E-11-3.26619145E+04 2.31758221E+01-3.00198087E+04 4 271592-79-1?? C7H9 2-Methyl-4=Methynyl-1,3-Cyclopentadiene Radical Resonates to the stabler 2-Methyl=4Methynyl-1-Cyclopenten-3yl Radical SIGMA=1 STATWT=2 IA=13.6131 IB=41.8779 IC=54.4537 Ir=(CH3)=0.50814 V(6)=255. cm-1 6 minima for CH3 rotor No CH2 rotor because of double bond. Nu=3247,3224,3215,3164,3126,3094,3053, 3043,3029,1597,1581,1521,1513,1477,1449,1435,1366,1332,1279,1253,1201,1154,1074, 1029,998,971,960,945,863,810,777,701,666,616,580,550,461,397,269,239,163.4 HF298=190.862 kJ REF=Burcat G3B3 calc. Max Lst Sq. Error Cp @ 200 K 0.58%. C7H9 C5H4(CH3)= T01/07C 7.H 9. 0. 0.G 200.000 6000.000 B 93.14636 1 1.39245796E+01 2.79286904E-02-9.99836767E-06 1.61057556E-09-9.62752638E-14 2 1.60513186E+04-4.93760786E+01 1.53651537E+00 3.56731615E-02 4.76610141E-05 3 -9.24563238E-08 4.09548354E-11 2.06538560E+04 2.07163309E+01 2.29552346E+04 4 930-51-8 or 54140-30-6 C7H10 CyclopentylAcetylene C5H9-CCH SIGMA=2 STATWT=1 IA=13.2541 IB=47.9826 IC=57.2869 No internal rotation Nu=3495,3122,3114,3108,3092,3071,3064,3060, 3058.5(2),3012,2235,1550,1527(2),1516,1398,1355,1347.5,1341,1326,1303,1270,1244, 1212,1089,1075,1029,987,984,962,897,871,829,767,630,608,604,523,510,489,290,158, 133,24.87 HF298=174.79 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.74 %. C7H10 C5H9-CCH T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1 1.22833839E+01 3.22013289E-02-1.14592411E-05 1.83811276E-09-1.09541102E-13 2 1.34286021E+04-4.06082916E+01 2.86272866E+00 2.38049350E-02 8.02798077E-05 3 -1.24667333E-07 5.24739048E-11 1.75774436E+04 1.60167792E+01 1.99766952E+04 4 4125-18-2 C7H10 5,5-Dimethyl-1,3-Cyclopentadiene SIGMA=2 STATWT=1 IA=19.5269 IB=35.1947 IC=36.5418 [Ir(CH3)=0.52041 ROSYM=3 V(3)=700. cm-1]x2 Nu=3234,3225,3210, 3202,3125.5(2),3109,3104,3046,3042,1664,1586,1534.5(2),1519,1513,1445,1419,1414, 1333,1258,1252,1155,1120,1116,1044,1013,863,960,953,949,943,856,802,772,737,623, 588,543,364,326,281,258 HF298=19.41 kcal REF=Burcat G3B3 {HF298=20.7 kcal REF=Roth Adamczek Chem. Ber. 124, (1991),2499.} Max Lst Sq Error Cp @ 6000 K 0.57 %. C7H10 C5H4(CH3 T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1 1.35513694E+01 3.03232185E-02-1.08196656E-05 1.73886446E-09-1.03773179E-13 2 2.88466050E+03-4.93145649E+01 2.65601414E+00 3.03350285E-02 6.15713663E-05 3 -1.04737215E-07 4.48648193E-11 7.26906805E+03 1.39904350E+01 9.76743548E+03 4 4045-52-7 C7H10 2,5-Dimethyl-1,3-CycloPropaDiene SIGMA=1 STATWT=1 IA=14.8679 IB=42.1884 IC=52.4443 Ir(CH3 appex)=0.41058 ROSYM=3 V(3)=700. cm-1 Ir(CH3)=0.50867 ROSYM=3 V(3)=525. cm-1 Nu=3229,3215,3200,3125(2),3113,3080,3049,3034,2991, 1697,1601,1529(2),1522,1510,1444,1433,1406,1311,1309,1273,1219,1119,1108,1092, 1077,1027,1020,961,949,918,890,818,750,722,621,600,531,366,303,255,232 HF298=74.66 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 6000 K 0.58%. C7H10 25C5H4(CH3)2T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1 1.31018044E+01 3.08570426E-02-1.10422039E-05 1.77807183E-09-1.06255413E-13 2 2.18359797E+03-4.58951963E+01 4.03133755E+00 1.97862956E-02 8.46427367E-05 3 -1.25638841E-07 5.17669302E-11 6.37404908E+03 9.49365332E+00 8.97939818E+03 4 4045-53-8 C7H10 2,4-Dimethyl-1,3-CycloPentaDiene SIGMA=1 STATWT=1 IA=13.8532 IB=44.4168 IC=56.7157 Ir(CH3)=0.3844 Ir(CH3)=0.5100 [ROSYM=3 V(3)=525. cm-1]x2 Nu=3223,3199,3122,3116,3079,3067,3045,3033,3026,3020,1709,1638,1523,1518, 1510.5(2),1456,1444.5(2),1385,1333,1272,1218,1169,1153,1081,1063,1032,1027,974, 943,935,884,851,746,667,587,564,401,379,262,253,194 HF298=63.513 kJ REF=Burcat G3B3 calc Max lst Sq Error Cp @ 1300 K 0.60% C7H10 C5H4(CH3 T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1 1.28453983E+01 3.11789498E-02-1.11789159E-05 1.80235187E-09-1.07798743E-13 2 9.29739005E+02-4.37888571E+01 5.40586769E+00 1.26772916E-02 9.66456326E-05 3 -1.34077901E-07 5.38890948E-11 4.84926718E+03 3.98517834E+00 7.63882899E+03 4 4045-51-6 C7H10 3,4-Dimethyl-1,3-CycloPentaDiene SIGMA=2 STATWT=1 IA=23.5742 IB=28.3242 IC=50.4442 [Ir(CH3)=0.51385 ROSYM=3 V(3)=525. cm-1]x2 Nu=3220.5(2), 3122.5(2),3080,3077,3043,3035,3032,3022,1712,1634,1527,1518,1514,1507,1458,1451, 1442,1387,1306,1260,1257,1133(2),1089,1074,1053,1015,978,954,938,821,777,734, 695,638,576,408,403,262,247,216.5 HF298=61.894 kJ REF=Burcat G3B3 Max Lst Sq Error Cp @ 6000 K 0.71%. C7H10 C5H4(CH3 T12/06C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1 1.26019178E+01 3.14137950E-02-1.12681755E-05 1.81733827E-09-1.08721534E-13 2 7.19836540E+02-4.29613300E+01 5.21719650E+00 7.49754185E-03 1.15982129E-04 3 -1.57713936E-07 6.34732228E-11 4.81234593E+03 5.62322352E+00 7.44408414E+03 4 498-66-8 C7H10 NORBORNENE SIGMA=1 STATWT=1 IA=21.3834 IB=24.5958 IC=28.006 613 NU=3224,3200,3121(2),3115.5(2),3103,3070,3056.5(2),1657,1543,1520(2),1382,1347, 1325,1318.5,1304,1297,1250,1204(2),1155(2),1124.5,1062,1049.5,980,969,950.5(2), 924,916,888,843,827,803,778,730,677,486,480.5,383,261 HF298=19.074 +/-2. kcal REF=Burcat G3B3 {HF298=90+/-10. kJ REF=NIST Webbook estim} MAX Lst Sq Error Cp @ 200 K **1.65%** C7H10 Norbornen T12/11C 7.H 10. 0. 0.G 200.000 6000.000 B 94.15430 1 1.28863777E+01 3.21706053E-02-1.15721535E-05 1.87019037E-09-1.12052695E-13 2 2.30989115E+03-5.06062248E+01 8.86065232E-01 1.03178176E-02 1.46639388E-04 3 -2.09776305E-07 8.71760018E-11 7.95342999E+03 2.37628319E+01 9.59835468E+03 4 19179-12-5 C7H10N2O2 Cyclo-PRO-GLY Pyperazine ring + Glyoxal fused to Pyrolidine ring (-C=O-NH-CH2-C=O-N(-#1)-CH(-#2)-) #1-CH2-CH2-CH2-#2 IA=60.5276 IB=62.9333 IC=118.1002 NU=3597,3149,3137,3127,3105,3085,3064(2),3009,2976,1803,1782,1554, 1531(2),1521,1489,1460,1412,1389,1367,1363,1342,1321,1304,1266,1257,1241,1219, 1190,1144,1120,1079,1023,1009,991,938,920,909,867,792,767,665,615,584,580,560, 481,443, 423,345,260,203,163,140,100.8,57.56 REF=Burcat B3LYP/6-31G(d) calc HF0=-72.0+/-3.0 kcal REF=Ling & C. Lifshitz J. Mass Spect. 33,(1998),25-34. Max Lst Sq Error Cp @ 1300 K 0.61%. C7H10N2O2 BiCyclo A03/05C 7.H 10.N 2.O 2.G 200.000 6000.000 B 154.16658 1 1.95545314E+01 3.73586527E-02-1.35449227E-05 2.20085340E-09-1.32367284E-13 2 -5.08865962E+04-7.94221837E+01 4.25843639E+00 2.86043437E-02 1.14423034E-04 3 -1.73959555E-07 7.21104892E-11-4.42778012E+04 1.16692503E+01-4.10355868E+04 4 N/A C7H11 1,6-Heptadiene-3-yl CH2=CH-CH*-CH2-CH2-CH=CH2 SIGMA=1 STATWT=2 IA=16.092 IB=70.2086 IC=80.287 [Ir(-CH2-CH=CH2)=4.1952 ROSYM=1 V(3)=200. cm-1 estim]x2 Nu=3260,3232,3168,3157,3147(2),3136,3079,3070,3016,3001,1732, 1543,1525,1509,1506,1476,1392,1374.5,1334,1330,1296,1273,1222,1204,1153,1103, 1040,1016,1006,993,940(2),864,834,782,749,662,548,493,470,365,312,242,176,103 HF298=47.59+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K 0.73%. C7H11 1,6-Hepta T10/13C 7.H 11. 0. 0.G 200.000 6000.000 C 95.16224 1 1.37847916E+01 3.29507891E-02-1.18704653E-05 1.91267196E-09-1.14181292E-13 2 1.68102359E+04-4.18768198E+01 5.48156825E+00 1.22356498E-02 1.13557419E-04 3 -1.60261667E-07 6.56506357E-11 2.10523554E+04 1.10979212E+01 2.39480811E+04 4 628-71-7 C7H12 1-Heptyne C5H11CCH SIGMA=1 STATWT=1 IA=6.1798 IB=103.7158 IC=107.3054 Ir(CH3)=0.522 ROSYM=3 V(3)=811. cm-1 Ir(C2H5)=4.3936 ROSYM=1 V(3)=1100. cm-1 Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1 Nu=3495,3112,3108,3092,3064,3052,3048, 3042,3039,3029,3025,3014,2240,1542,1531(2),1520,1515,1505,1442,1424,1402, 1349.5(2),1342,1311,1275,1245,1153,1139,1072,1047,1015,984,970,898,855,764,739, 612,598,541,391,359,350,252,210,143,[102,100,61.2 int rot] REF=Burcat G3B3 HF298=103.8+/-2.6 kJ REF=Rogers Dagdagan JACS 101,(1979),671 {HF298=102.34+/-8 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.59%. C7H12 1-Heptyne T 3/15C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1 1.45384389E+01 3.43421487E-02-1.23609391E-05 1.99191718E-09-1.18942563E-13 2 5.21644689E+03-4.77820139E+01 4.90983767E+00 3.15026112E-02 5.99062256E-05 3 -1.00690032E-07 4.27639802E-11 9.26966457E+03 8.94254740E+00 1.24841993E+04 4 279-23-2 C7H12 NORBORNANE (1,4-BICYCLOHEPTANE) SIGMA=2 IA=22.77673 IB=26.2573 IC=30.4008 REF=Burcat G3B3 Nu=2980,2972,2927,2918,1487,1455(2),1317,1260,1142, 993,923,873,818,755,410,2943,2913(2),1306,1298,1220,1115,968,963,542,172,2971, 2949,1453,1315,1279,1241,1165,1074,975,800,757,342,2967,2960,2926,1463,1302, 1214,1109,1025,954,890,788,451 REF= Shaw, Castro, Dutler, Rauk, Wieser JCP 89, (1988),716 HF298=-12.84 +/-1.0 kcal REF= Rogers, Choi, Girellini, Holmes JPC 84,(1980), 1810 {HF298=13.596+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ 200 K **1.69%** C7H12 Norbornan T12/11C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1 1.39228579E+01 3.73837472E-02-1.36296913E-05 2.22219384E-09-1.33947092E-13 2 -1.46711368E+04-5.85439380E+01 2.01386747E+00 9.93862015E-04 1.88682391E-04 3 -2.55851330E-07 1.03926370E-10-8.29824697E+03 1.89637260E+01-6.44318619E+03 4 628-92-2 C7H12 CYCLOHEPTENE SIGMA=2 IA=26.5261 IB=26.8463 IC=48.1421 NU=3024,2964, 2926,2881,2852(2),2837,1656,1457,1443,1434,1339,1332,1252,1234,1200,1072,1042, 983,875,824,746,691,479,417,353,190,3062,2963,2924,2854,2842,1447,1439,1391, 1357,1323,1270,1234,1207,1144,1104,1024,985,960,889,832,585,459,312,209 REF=Dorofeeva et al 1986. HF298=-1.880 kcal REF=Burcat G3B3 calc {HF298=-9.4 KJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15, (1986), 437.} Max Lst Sq Error Cp @ 200 K 0.99%; 1300 K 0.67%. C7H12 Cyclohept T11/06C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1 1.38899362E+01 3.72244039E-02-1.35249550E-05 2.19988887E-09-1.32378631E-13 2 -8.85338254E+03-5.56568401E+01 2.57380844E+00 1.43453380E-02 1.36079279E-04 3 -1.91237136E-07 7.78956054E-11-3.21214056E+03 1.55611621E+01-9.46047332E+02 4 3070-53-9 C7H12 1,6-Heptadiene CH2=CH-(CH2)3-CH=CH2 IA=9.3374 IB=88.4764 IC=91.1869 [Ir(-CH2-CH=CH2)=4.1952 ROSYM=1 V(3)=200. cm-1]x2 estim. Nu=3233(2),3155.5(2), 3147,3136,3084,3072,3067,3037,3021,3014,1732.7(2),1526,1513.5,1509,1476(2),1403, 1376,1351,1338,1327,1319,1277,1235.5,1170,1120,1063,1043(2),1021,994,956,939(2), 889,860,763,678.5,641,465,429.5,376.5,291,215.5,152,95 HF298=15.552+/-2. kcal REF=Burcat G3B3 {HF298=15.3 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.80%. C7H12 1,6HeptadienT10/13C 7.H 12. 0. 0.G 200.000 6000.000 B 96.17018 1 1.29834184E+01 3.63790308E-02-1.31118644E-05 2.11405791E-09-1.26275003E-13 2 6.73764101E+02-3.96696664E+01 6.89305456E+00-1.07840697E-03 1.51505717E-04 3 -1.97882431E-07 7.88004340E-11 4.83410011E+03 4.48354287E+00 7.82602559E+03 4 4566-80-7 C7H13 Cycloheptanyl Radical SIGMA=1 STATWT=2 IA=26.5471 IB=28.7901 IC=48.4379 Nu=3165,3081,3072,3069,3063,3053,3044,3039,3032,3028,3023,2937,2907, 1537,1531,1521,1515,1504,1496,1423,1416,1410,1401,1389,1370,1367,1322,1306,1260, 1241,1220,1177,1172,1136,1065,1037,1014,1009,977,953,864,841,826,764,743,599, 516,403,354,337,286,245,139,102.2 HF298=18.580 kcal REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.82% @ 1300 K 0.65% C7H13 CyHeptanyl T11/06C 7.H 13. 0. 0.G 200.000 6000.000 B 97.17812 1 1.31617406E+01 3.99782375E-02-1.43822325E-05 2.32397677E-09-1.39209742E-13 2 1.65726734E+03-4.85663807E+01 5.08194959E+00 3.18392986E-03 1.58330877E-04 3 -2.08396268E-07 8.27420243E-11 6.66699015E+03 7.20436454E+00 9.34976565E+03 4 1072162-63-0 C7H13 1-HEPTYL-4/5ene SIGMA=1 STATWT=2 Estimate of NIST-94. EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. HF298=132.2 KJ MAX LST SQ ERROR CP @ 400 K **1.5%** @ 1500 K 0.56% C7H13 1-Heptenyl T 8/03C 7.H 13. 0. 0.G 298.150 5000.000 E 97.17812 1 1.96156993E+01 2.79893895E-02-8.63561102E-06 1.37238476E-09-8.74339134E-14 2 6.68057660E+03-7.22430700E+01-7.36601903E+00 1.18305132E-01-1.40059342E-04 3 9.69766801E-08-2.75226297E-11 1.38982991E+04 6.44453158E+01 1.59016466E+04 4 N/A C7H13 1-HEPTENE-4yl SIGMA=1 STATWT=2 Estimate of NIST-94. EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. HF298=129.7 kJ MAX LST SQ ERROR CP @ 400 K **1.5%** @ 1500 K 0.37%. C7H13 1-heptenyl T 3/00C 7.H 13. 0. 0.G 298.150 5000.000 F 97.17812 1 1.60018015E+01 3.54427457E-02-1.32165151E-05 2.31246011E-09-1.53963769E-13 2 7.55716567E+03-4.44583440E+01 3.79165044E+00 4.06710071E-02 4.73501574E-05 3 -9.16895795E-08 4.01452434E-11 1.24049636E+04 2.56340050E+01 1.55992356E+04 4 592-76-7 C7H14 1-HEPTENE TRC 4/87 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS. HF298=-62.76 kJ HF0=-26.90 kJ MAX LST SQ ERROR Cp @ 200 K 0.71%. C7H14,1-heptene P 4/87C 7.H 14. 0. 0.G 200.000 6000.000 C 98.18606 1 2.00329343E+01 3.01875580E-02-9.96912897E-06 1.59376458E-09-9.64314031E-14 2 -1.70512608E+04-7.66778730E+01 8.70539860E+00 2.80074488E-03 1.55206000E-04 3 -2.09014025E-07 8.40505778E-11-1.12661494E+04-4.46493550E+00-7.54824999E+03 4 291-64-5 C7H14(L) Cycloheptane liq From Barin's tables 1987 HF298=-230.387 kJ Max Lst Sq Error Cp @ 300 K 0.0001%. C7H14(L) CyHeptaneB 5/16C 7.H 14. 0. 0.L 298.150 392.000 C 98.18606 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.17517677E+01-1.05307527E-04 1.52568139E-07 3 0.00000000E+00 0.00000000E+00-3.41909860E+04-9.47366515E+01-2.77090292E+04 4 291-64-5 C7H14 CYCLOHEPTANE SIGMA=1 STATWT=1 IA=27.0952 IB=29.6094 IC=49.4935 Nu=3077,3068,3065,3059(2),3053,3049,3035,3025.3(2),3020.7(2),3013.2(2),1542, 1533,1525,1516(3),1511,1423,1419,1413,1406,1400,1397,1376,1330,1323(2),1247, 1244,1233,1218,1146,1128,1064.5,1041.5,1026,1018,971.5(2),875,860,837,820,747, 738,521.5,489,390.5,337,312,275,169,123 HF298=-27.630+/-2. kcal REF=Burcat G3B3 {HF298=-118.2 kJ REF=Dorofeeva, Gurvich & Jorish JPCRD 15,(1986),437} Max Lst Sq Error Cp @ 200 K 0.92% C7H14 CycloHeptan T 4/13C 7.H 14. 0. 0.G 200.000 6000.000 B 98.18606 1 1.22986751E+01 4.34365917E-02-1.56292934E-05 2.52577071E-09-1.51308448E-13 2 -2.16274949E+04-4.64685857E+01 5.18959333E+00-4.35875751E-03 1.85923949E-04 3 -2.37487354E-07 9.32130049E-11-1.64747342E+04 6.32123586E+00-1.39038765E+04 4 110-12-3 C7H14O Methyl Isoamyl Ketone MIAK (CH3)2CHCH2CH2C(=O)CH3 SIGMA=1 STATWT=1 IA=19.2939 IB=98.4243 IC=109.6663 [Ir(CH3)=0.5138 ROSYM=3 V(3)=525. cm-1}x3 Ir(CH3C=O-)=4.1896 ROSYM=1 V(3)=1234. cm-1. Ir((CH3)2CH-)=5.3246 ROSYM=1 V(3)=1200. cm-1 Nu=3164,3111(2),3106.3(2),3099,3089,3054,3049,3040,3036,3014.5, [2967,2882,1732],1540,1535,1527,1520,1513.5,1506,1496,[1470],1450,[1423],1420, 1410,1388,[1362],1333,1312,[1271,1228],1191,[1167,1120],1070,[1018],984,[969], 943,[922],910,857,806,[741,590,555,540,517],403,307,258,249,224.5 REF=Burcat B3LYP/6-31G(d) [] IR spectrum. HF298=-307.56 kJ REF=Thergas estim. {HF298=-306.1 kJ REF=NIST 94; HF298=-309.6 kJ REF=Liebmann 1988} Max Lst Sq Error Cp @ 6000 K 0.61% C7H14O MIAK Met T11/11C 7.H 14.O 1. 0.G 200.000 6000.000 C 114.18546 1 1.57341445E+01 4.05838983E-02-1.46405854E-05 2.36367986E-09-1.41348054E-13 2 -4.51642447E+04-5.35442142E+01 8.18989189E+00 1.57448064E-02 1.13248410E-04 3 -1.55104107E-07 6.18207875E-11-4.08555919E+04-3.53704134E+00-3.69907547E+04 4 111-14-8 C7H14O2 Heptanoic (Enanthic) Acid C6H13C(O)OH SIGMA=1 STATWT=1 IA=12.8708 IB=194.1963 IC=203.9651 Ir(CH3)=0.51547 ROSYM=3 V(3)=411 cm-1 Ir(OH)=0.13967 ROSYM=1 V(3)=279.7 Ir(-COOH)=7.25838 ROSYM=1 V(3)=272. cm-1 Nu=3727,3113, 3108,3102,3069,3061,3048,3046,3043,3035,3029,3018(2),3011,1882,1544,1535,1530, 1524,1516(2),1496,1443,1430,1424,1393,1355,1348,1342,1337,1302,1293,1266,1236, 1164,1145,1134,1079,1070,1046,1022,1012,908(2),880,816,754,739,649,578,508,466, 449,349,251,247,191,158,129.8,95.55 REF=Burcat B3LYP/6-31G(d) HF298=-534.297 kJ REF=Osmont et al IJCK 39,(2007),481 {HF298=-536.5+/-1.7 kJ REF=Webbook 2009 (Adrianse et al Rec Trav Chim Pays-Bas 84,(1965),287) HF298=-539.5+/-1.6 kJ REF=Webbook 2009 (Lebedeva Russ JPC 38,(1964),1435)} Max Lst Sq Error Cp @ 1300 K 0.61% C7H14O2 n Heptan T07/09C 7.H 14.O 2. 0.G 200.000 6000.000 B 130.18486 1 1.67240869E+01 4.31081158E-02-1.55091657E-05 2.50534957E-09-1.50023076E-13 2 -7.32103108E+04-5.84003493E+01 9.72265862E+00-1.09813847E-03 1.72531374E-04 3 -2.21101285E-07 8.66237546E-11-6.82390321E+04-7.00811129E+00-6.42607682E+04 4 106-70-7 C7H14O2 Methyl-Caproate (Hexanoate) C5H11C(O)OCH3 SIGMA=1 STATWT=1 IA=16.3069 IB=156.1542 IC=166.0718 Ir(CH3-C)=0.5213 ROSYM=3 V(3)=272. cm-1 Ir(CH3O_)=4.0435 ROSYM=1 V(3)=900. cm-1 Ir(C2H5-)=5.218 ROSYM=1 V(3)=3147. cm-1 Nu=3172,3139,3118,3108,3104,3073,3063(2),3054,3047,3040.3(2),3025,3011, 1825,1523,1517.5,1515,1511,1503,1496(2),1482,1474,1430,1419,1391,1385,1334,1331, 1300,1285,1220,1213,1201,1179,1140,1132,1090,1064,1019,993,980,913,877,848,778, 738,699,581,506,403,334,286,277,217,179.5,136.7,123.8,93.56 REF=Burcat B3LYP/ 6-31G(d,p) HF298=-120.8+/-3. kcal REF=Osmont et al IJCK 39,(2007),481 {HF298=-118.0+/-0.4 kcal REF=Cox & Pilcher 1970; HF298=125.2+/-0.4 kcal REF=Freedman & Bagby JAOCS 66,(1989),1601} HF298(solid)=-129.1+/-0.3 kcal REF=Cox & Pilcher 1970} Max Lst Sq Error Cp @ 6000 K 0.64%. C7H14O2 MeCaproateT08/09C 7.H 14.O 2. 0.G 200.000 6000.000 B 130.18486 1 1.74970778E+01 4.34419251E-02-1.58592465E-05 2.58057193E-09-1.55157336E-13 2 -7.00083284E+04-6.25380053E+01 9.95476041E+00 3.44198183E-03 1.60070510E-04 3 -2.06995725E-07 8.10336441E-11-6.49529775E+04-8.84089214E+00-6.07885732E+04 4 3356-67-0 N-C7H15 N-HEPTYL RADICAL TRC 10/83 DATA TO 3000 K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. HF298=17.9 kJ REF=NIST 94 {HF298=16.5 kJ REF=RMG Greene 2013; HF298=4.38 kJ HF0=41.73 kJ REF=TRC 10/83} MAX LST SQ ERROR CP @ 400 K 0.69%. C7H15 n-heptyl-1 T 4/16C 7.H 15. 0. 0.G 200.000 6000.000 C 99.19400 1 1.62820751E+01 4.05171647E-02-1.47864421E-05 2.41764634E-09-1.45776873E-13 2 -6.07971812E+03-5.42045176E+01 1.02804136E+01 7.01553566E-04 1.59551347E-04 3 -2.09593179E-07 8.33445318E-11-1.97820286E+03-1.03020940E+01 2.15286289E+03 4 59229-47-9 ?? C7H15 3,3-Di-Methyl-1 Pentyl Radical [C2H5C(CH3)2CH2CH2*] SIGMA=2 STATWT=1 Ia=20.3414 Ib=52.5278 Ic=52.7098 [Ir(CH3)=0.5187 ROSYM=3 V(3)=780 cm-1]x3 Ib(CH2*)=0.2872 ROSYM=2 V(3)=0. REF Wing-Tsang for C3H7 Ir(C2H5)=4.7960 ROSYM=1 V(3)=1200 cm-1 Ir(-CH2-CH2*)=4.4144 ROSYM=1 V*3)=1200 cm-1 Nu=3262,3167,3122(2),3112(2),3104.5(2),3053(2),3045(2),3038,3018,3008,1543(2), 1538.5(2),1522,1515.5(2),1507,1491,1445(2),1428,1391,1372,1341,1304,1240.5(2), 1212,1121,1102,1072,1030,1014,1001,951(2),850,797,782,722,564,459,412,405,366, 326,310,284 HF298=0.717+/-2 kcal REF=Burcat B3LYP {HF298=0.8 kcal REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.58% C7H15 Neoheptyl-1T07/12C 7.H 15. 0. 0.G 200.000 6000.000 B 99.19400 1 1.52665538E+01 4.00128382E-02-1.43006597E-05 2.29370369E-09-1.36515413E-13 2 -7.34124673E+03-5.03200083E+01 5.41275736E+00 4.18557032E-02 4.16682283E-05 3 -8.03990843E-08 3.45983160E-11-3.33894808E+03 6.80085191E+00 3.60806349E+02 4 N/A C7H15 3,3-Di-Methyl-2-Pentyl Radical [C2H5C(CH3)2CH*CH3] SIGMA=1 STATWT=2 IA=20.2426 IB=53.6838 IC=54.3230 [ Ir(CH3)=0.5283 ROSYM=3 V(3)=780 cm-1]x4 Ir(C2H5)=5.2773 ROSYM=1 V(3)=1200 cm-1 Ir(CH3CH*)=4.9974 ROSYM=1 V(3)=1200 cm-1 Nu=3166,3122,3115(2),3111,3107(2),3097,3056(2),3052,3045,3041,3023,2968, 1542(2),1538.5(2),1524,1513(3),1506,1448,1439(2),1417,1399,1386,1338,1265,1230, 1210,1133,1085,1068,1052,1031,1006,1001,937,922,860,793,710,524,462,411,367,357, 310,294,270 HF298=-0.6993 kcal REF=Burcat G3B3 calc { HF298=-3.81 kcal REF=THERM } Max Lst Sq Error Cp @ 6000 K 0.58% C7H15 NEOPENTYL-2 T09/06C 7.H 15. 0. 0.G 200.000 6000.000 B 99.19400 1 1.54723688E+01 3.98401859E-02-1.42645004E-05 2.29168756E-09-1.36572491E-13 2 -8.04601795E+03-5.08362222E+01 6.14236886E+00 4.31168500E-02 3.15175070E-05 3 -6.58680014E-08 2.82944448E-11-4.26130046E+03 3.05760810E+00-3.51899390E+02 4 N/A C7H15N3O5 Pentyl-NENA Ethyl-1-Pentyl-NitroAmine-2-Nitrate SIGMA=1 STATWT=1 IA=91.3454 IB=375.3773 IC=436.8732 [Ir(NO2)=5.96 ROSYM=2 V(3)=280. cm-1]x2 Ir(CH3)=0.51462 ROSYM=3 V(3)=300. cm-1 Ir(C2H5)=2.859 V(3)=600. cm-1 Ir(C3H7)=5.325 ROSYM=1 V(3)=680. cm-1 Nu=3168,3152,3148,3117,3109,3103,3098, 3091,3075(2),3054,3043.2(2),3035,3017,1764,1642,1542,1540,1530,1526,1523, 1513.5(2),1491,1448,1442,1429,1423,1391,1382,1369(2),1351,1348,1337,1323,1304, 1290,1270,1089,1084,1054,1035,1027,996,985,894,872,869,851,800,772,764,759,742, 709,665,657,595,494,422,388,367,305,271,267,250,232,161,152,129,105,89,78 REF=Burcat B3LYP/6-31G(d) HF298=-195.811 kJ REF=NIST 94 HF298(sol)=-206.71 kJ REF=Simmons Int Annu Conf ICT 25th 1994 Max Lst Sq Error Cp @ 6000 K 0.61%. C7H15N3O5 PentNENAT 8/14C 7.H 15.N 3.O 5.G 200.000 6000.000 B 221.21122 1 2.74717657E+01 5.23570479E-02-1.91914930E-05 3.12990180E-09-1.88482782E-13 2 -3.69787878E+04-1.07090470E+02 1.35802819E+01 1.43047785E-02 1.92126053E-04 3 -2.60026510E-07 1.03594136E-10-2.94677721E+04-1.69648543E+01-2.35505400E+04 4 N/A C7H15O Neo-HEPTANOL Radical 3,3,-dimethyl-1-pentanoxy radical C2H5C(CH3)2CH2CH2-O* Estimated Using Bozzelli's THERM program and extrapolated to 5000 K using Wilhoit's polynomials. SIGMA=54 HF298=-34.00 kcal Max Lst Sq Error Cp @ 1000 K 0.54%. C7H15O 3,3-dimet T10/99C 7.H 15.O 1. 0.G 298.150 5000.000 E 115.19550 1 2.09858953E+01 3.85709050E-02-1.46086654E-05 2.59555359E-09-1.75052645E-13 2 -2.75558714E+04-9.67484012E+01 1.76386765E-01 7.26245771E-02 2.14651033E-07 3 -5.23551849E-08 2.64458952E-11-2.03008094E+04 1.71949368E+01-1.71093666E+04 4 142-82-5 C7H16 liquid n-heptane REF=TRC 10/75 HF298=-224.35 kJ {HF298=-223.91+/-0.7 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 200 K 0.04%. C7H16(L) n-hept P10/75C 7.H 16. 0. 0.C 182.580 380.000 C 100.20194 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 6.98058594E+01-6.30275879E-01 3.08862295E-03 3 -6.40121661E-06 5.09570496E-09-3.68238127E+04-2.61086466E+02-2.69829491E+04 4 142-82-5 C7H16 N-HEPTANE TRC 10/85 VALUES EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS HF298=-187.78 kJ HF0=-145.88 kJ {HF298=-187.34+/-0.7 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 200 K 0.75%. C7H16 n-heptane P10/85C 7.H 16. 0. 0.G 200.000 6000.000 C 100.20194 1 2.04565203E+01 3.48575357E-02-1.09226846E-05 1.67201776E-09-9.81024850E-14 2 -3.25556365E+04-8.04405017E+01 1.11532994E+01-9.49419773E-03 1.95572075E-04 3 -2.49753662E-07 9.84877715E-11-2.67688904E+04-1.59096837E+01-2.25846141E+04 4 C7H16 IsoHeptane 2-methyl-heptane TRC 10/85 DATA to 1500 K extrapolated using Wilhoit's polynomials HF298=-194.6 kJ HF0=-150.40 kJ Max Lst Sq Error Cp @ 200 K 0.44%. C7H16 ISOHEPTANE P10/85C 7.H 16. 0. 0.G 200.000 6000.000 C 100.20194 1 1.13546228E+01 5.10820304E-02-1.80753140E-05 2.28279573E-09-1.03734486E-13 2 -2.99353806E+04-3.10112766E+01 4.22047542E+00 3.93948706E-02 7.53934996E-05 3 -1.24221160E-07 5.17527152E-11-2.68592255E+04 1.24262933E+01-2.34048669E+04 4 562-49-2 C7H16 NEOHEPTANE 3,3 Di-Methyl-Pentane SIGMA=4 STATWT=1. IA=20.5687 IB=54.2168 IC=54.68.25 [Ir(CH3)=0.5231 ROSYM=3]x4 [V(3)=760. cm-1]x2 [V(3)=2200. cm-1]x2 Nu=3124(2),3121,3115,3110(2),3107(2),3054.5(2),3052, 3046(2),3041,3022,3014,1549(2),1541(2),1537(2),1518(2),1514,1506,1455,1442(2), 1431,1397,1389,1379,1315,1271,1250,1226,1132,1113,1066,1049,1018(2),1010,950, 932,848,800,785,706,516,421,408,369,334,328,303,256,247 HF298=-47.63+/-2. kcal REF=Burcat G3B3 {HF298=-46.89 kcal REF=NIST 94; HF298=-50.16 kcal REF=Therm} Max Lst Sq Error Cp @ 1300 K 0.65% C7H16 NeoHeptane T07/12C 7.H 16. 0. 0.G 200.000 6000.000 B 100.20194 1 1.53984780E+01 4.39320819E-02-1.57358116E-05 2.53525492E-09-1.51555827E-13 2 -3.24256903E+04-6.15518078E+01 5.02018982E+00 3.03898923E-02 8.87417751E-05 3 -1.29931524E-07 5.17581145E-11-2.73674089E+04 2.62043884E+00-2.39682098E+04 4 96-64-0 C7H16FO2P Soman CH3C(CH3)2CH(CH3)OP(=O)F(CH3) Calculated from Group Additivity REF=Glaude et al JPC A 119(42),(2015),10527 300-1000 K extrapolated with Wilhoit polynomials to 5000. K Max Lst Sq Error @ 1000 K 0.51%. WARNING! This compound contain 5 elements but the polynomial can accomodate only four. For use with the enhanced CHEMKIN program Use the polynomial from THERM.DAT or use the 9 term polynomial (NewNASA). C7H16FO2P Soman T 7/16 WARNING! G 298.150 5000.000 F 182.17290 1 2.92893822E+01 4.15789366E-02-1.57973111E-05 2.81446793E-09-1.90204312E-13 2 -1.42787327E+05-1.22676240E+02-1.17341390E+01 1.95866617E-01-2.70630998E-04 3 2.12065392E-07-6.81659600E-11-1.32680663E+05 8.10769996E+01-1.29477648E+05 4 111-70-6 C7H15OH n-HEPTANOL SIGMA=1 STATWT=1 IA=11.6567 IB=154.8840 IC=160.4678 Ir(CH3)=0.5213 ROSYM=3 V(3)=272. cm-1 Ir(C2H5)=4.796 ROSYM=1 V(3)=1200. cm-1 Ir(OH)=0.1397 ROSYM=1 V(3)=279.7 cm-1 Nu=3757,3110,3106,3092,3069,3065,3046, 3041,3035,3032.5,3026,3019.5,3013,3010,3004,2978,1552,1544,1537,1530,1526, 1516.2(2),1507,1473,1442,1426.4(2),1394,1354,1349,1343,1340,1315,1288,1276,1250, 1232.5,1165,1144,1099,1080,1072,1057.5,1030,1012.5,963,922,887,879,798,752,739, 524.5,439,389.5,285,275,252,231,169,132,127,91.03,59,52 REF=Burcat G3B3 HF298=-81.2+/-0.39 kcal REF=NIST 1994, (Cox & Pilcher) {HF298=-81.0 kcal REF=Zavitsas et al JOC 75,(2010),6502; HF298=-80.03 kcal REF=Stull Westrum & Sinke 1969} Max Lst Sq Error Cp @ 6000 K 0.60%. C7H16O n-heptanol T12/11C 7.H 16.O 1. 0.G 200.000 6000.000 B 116.20134 1 1.84382417E+01 4.68571005E-02-1.68015382E-05 2.70591700E-09-1.61641074E-13 2 -5.04942851E+04-6.47364246E+01 1.30898669E+01-9.17359421E-03 2.00518015E-04 3 -2.51395937E-07 9.79997294E-11-4.56772244E+04-2.02599662E+01-4.08611933E+04 4 19264-94-9 C7H15OH Neo-Heptanol 3,3,-dimethyl-1-pentanol C2H5C(CH3)2CH2CH2-OH SIGMA=1 STATWT=1 IA=22.4894 IB=86.4008 IC=88.7381 [Ir(CH3)=0.5213 ROSYM=3 V(3)=900. cm-1]x3 Ir(C2H5)=4.796 ROSYM=1 V(3)=1200. cm-1 Ir(OH)=0.1397 ROSYM=1 V(3)=279.7 cm-1 Nu=3750,3122(2),3111(2),3107(2),3078,3054(2),3048, 3042,3035,3021(2),2996,1560,1547,1543,1539,1536,1522,1519,1516,1507,1477,1451, 1439,1427,1386.5,1373,1370,1327,1285,1274,1252,1226,1211,1122,1096,1072,1045, 1018,1011,1002,971,948,869,805.5,785,737,558,421,414,363,329(2),304,293,279,257, 209,157,105,78.5,44.03 REF=Burcat B3LYP/6-31G(d) HF298=-85.96 kcal REF=THERM Max Lst Sq Error Cp @ 6000 K 0.54%. C7H16O neo-C7H16O T12/11C 7.H 16.O 1. 0.G 200.000 6000.000 B 116.20134 1 2.15862274E+01 4.45596381E-02-1.58842459E-05 2.54778558E-09-1.51753125E-13 2 -5.33925007E+04-8.03499705E+01 9.59318308E+00 4.56888680E-02 5.48319524E-05 3 -9.96686217E-08 4.22122704E-11-4.84548403E+04-1.05111542E+01-4.32565046E+04 4 107603-01-0 C8 linear Singlet SIGMA=2 STATWT=1 IB=138.7557 Nu=2174,2149,2045,1787,1409, 981,897,774,682,589,517,461,410,270,262,170,154,68.58,65.38 REF=Elke Goos G3B3 HF0=345.47+/-2 kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 {HF0=357.36 kcal REF=Elke Goos G3B3 HF298=1504.6+/-100. kJ REF=NIST 94; HF298=1254.4 kJ REF=Thergas} Max Lst Sq Error Cp @ 1300 K 0.49% C8 linear biradi EG8/09C 8. 0. 0. 0.G 200.000 6000.000 B 96.08560 1 1.39892773E+01 8.24258701E-03-3.12207319E-06 5.21752007E-10-3.19830408E-14 2 1.70263611E+05-4.38515149E+01 3.26682054E+00 4.98454175E-02-7.42017112E-05 3 6.09723820E-08-2.02833487E-11 1.72815481E+05 9.06621258E+00 1.75460306E+05 4 107603-01-0 C8 linear Triplet SIGMA=2 STATWT=3 B0=2.01919522 Nu=2167,2143,2033,1772, 1406,981,810(2),619(2),518,431(2),266(2),161(2),67,18(2) REF=Elke Goos G3B3 HF0=358.58+/-2. kcal REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 Max Lst Sq Error Cp @ 1300 K 0.48%. C8 linear triplet EG8/09C 8. 0. 0. 0.G 200.000 6000.000 B 96.08560 1 1.40849426E+01 8.15422719E-03-3.08960889E-06 5.16436627E-10-3.16618571E-14 2 1.76851253E+05-4.78224358E+01 3.14179210E+00 5.14027442E-02-7.82215622E-05 3 6.51158748E-08-2.18045132E-11 1.79418841E+05 5.99769642E+00 1.82067561E+05 4 88053-51-4 C8H linear radical SIGMA=1 STATWT=2 IB=143. Nu=3321,2228,2176,2095,2046, 1227,898,471,624(2),531(2),478(2),384(2),290(2),160(2),62(2) HF298=1230+/-35 kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53 Max Lst Sq Error Cp @ 1300 K 0.43% C8H T11/07C 8.H 1. 0. 0.G 200.000 6000.000 C 97.09354 1 1.54383071E+01 9.24389936E-03-3.39124765E-06 5.55261097E-10-3.35697449E-14 2 1.42424404E+05-4.91897494E+01 1.00474547E+00 8.10704290E-02-1.50045030E-04 3 1.37957614E-07-4.81751083E-11 1.45107015E+05 1.82487241E+01 1.47934154E+05 4 6165-96-4 C8H2 OCTATETRAYNE SIGMA=2 STATWT=1 IB=148. Nu=3321(2),2227,2077,1223,466, 2170,2039,891,625(4),531(2),374(2),156(2),473(2),283(2),60(2) HF298=900.+/-60. kJ REF=Dorofeeva & Gurvich Thermochim Acta 278,(1991),273 {HF298=934.3 kJ REF=Kiefer, Sidhu, Kern, Xie,Chen, & Harding Comb Sci. Technol 82,(1992), 101.} Max Lst Sq Error Cp @ 1300 K 0.41 % C8H2 linear T11/07C 8.H 2. 0. 0.G 200.000 6000.000 C 98.10148 1 1.63586996E+01 1.08592595E-02-3.91654796E-06 6.34107033E-10-3.80413156E-14 2 1.02366984E+05-5.56746562E+01-3.26701608E-01 9.43328676E-02-1.72876384E-04 3 1.56816538E-07-5.40488426E-11 1.05392079E+05 2.20322120E+01 1.08244503E+05 4 146198-76-7 C8H5 linear trans radical CHC-CH=CH-CH=C*-CCH SIGMA=1 STATWT=2 IA=5.4412 IB=131.9605 Ic=137.4016 Ir=7.40607 ROSYM=1 V(3)=1003.8 Nu=3495,3484,3201, 3153,3080,2211,1997,1779.1649,1377,1330,1260.1173,1058,996,920,884,808,631,602, 571,564,538,482,447,386,329,278,175,155,145.4,105.2 HF298=809.453 kJ HF0=812.494 kJ REF=Burcat G3B3 calc. {HF298=195.60 kcal REF=THERGAS} Max Lst Sq Error Cp @ 1300 K 0.43% C8H5 HCC-CH=CH-C T 5/06C 8.H 5. 0. 0.G 200.000 6000.000 B 101.12530 1 1.70923625E+01 1.68784132E-02-6.06532460E-06 9.78731597E-10-5.85568737E-14 2 9.06391769E+04-5.58864227E+01 1.78643009E+00 7.32587223E-02-9.17302217E-05 3 6.36392464E-08-1.81285512E-11 9.42587907E+04 1.99260126E+01 9.73543090E+04 4 25640-27-1 C8H5 Phenyl-Acetylenyl Radical C6H5-CC* SIGMA=2 STATWT=2 IA=15.0290 IB=52.1358 IC=67.0850 No internal rotation Nu=3227(2),3214,3205,3195,1872,1628,1597,1514, 1478,1365,1326,1226,1193,1189,1110,1046,1009,983,951,851,786,775,684,625,497, 493,475,391,289,145,122.7 HF298=156.533 kcal REF=Burcat G3B3 calc {HF298=149.9 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.57% @ 1300 K 0.53%. C8H5 C6H5-CC* T12/06C 8.H 5. 0. 0.G 200.000 6000.000 B 101.12530 1 1.45430114E+01 2.02785496E-02-7.36298153E-06 1.19771535E-09-7.20964829E-14 2 7.20671458E+04-5.18466294E+01 1.77837769E+00 3.24193784E-02 3.85015803E-05 3 -8.03841588E-08 3.62690208E-11 7.66004229E+04 1.93639058E+01 7.87700143E+04 4 126716-66-3 C8H5 o-Ethynyl-Phenyl o-C6H4*CCH SIGMA=1 STATWT=2 IA=13.8104 IB=55.5420 IC=69.3524 Nu=3495,3213,3202,3195,3184,2230,1647,1584.5,1489,1453,1340,1258, 1231,1186,1129,1050,990,982,942,858,773,755,695,633.5,630,579,545,517,464.5,419, 373,156,142 REF=Burcat B3LYP/6-31G(d) HF298=133.6 kcal REF=NIST 94 Max Lst Sq Error Cp @ 6000 K 0.50% C8H5 o-EthynyPhe T10/13C 8.H 5. 0. 0.G 200.000 6000.000 B 101.12530 1 1.51356812E+01 1.95393656E-02-7.04783919E-06 1.14147499E-09-6.85061656E-14 2 6.04891517E+04-5.42442195E+01-6.76311844E-01 5.42227756E-02-1.44506489E-05 3 -2.83755064E-08 1.79798680E-11 6.51966135E+04 2.93260540E+01 6.72297466E+04 4 536-74-3 C8H6 PHENYL-ACETYLENE C6H5CCH SIGMA=2 IA=14.7843 IB=55.0235 IC=69.8078 NU=3335,3104,3087,3074,3067,3044,2128,1666,1606,1495,1453,1302,1290,1225,1221, 1076,1063,1020,913,883,765,755,690,665,643,622,545,532,519,511,502,[472,413,378, 159,146 REF=Vib[] Burcat G3B3; Vib Webbook IR HF298=75.928 kcal REF=Burcat G3B3 {HF298=306.6+/-1.7 kJ REF=Davis Allinger & Rogers JOC 50,(1985),3601; HF298=78.43 kcal REF=C. MELIUS DATABASE BAC/MP26 #116 P80H} Max Lst Sq Error Cp @ 1300 K 0.51% C8H6 C6H5CCH T12/06C 8.H 6. 0. 0.G 200.000 6000.000 B 102.13324 1 1.63582907E+01 2.11974105E-02-7.65817215E-06 1.24134505E-09-7.45327960E-14 2 3.10375340E+04-6.22520227E+01-2.74707918E+00 7.78284438E-02-6.69709932E-05 3 2.37972496E-08-8.43279765E-13 3.61131008E+04 3.54221257E+01 3.82082350E+04 4 250-25-9 C8H6 Pentalene BicycloOctatetraene (fused two 2,4-C5H6) planar. SIGMA=2 STATWT=1 IA=16.0560 IB=38.8512 IC=54.9073 Nu=3255(2),3233.5(2),3220.4(2), 1665.5(2),1573,1556,1397,1357,1330,1282,1202,1134.5,1121,1058,958.5,951,920(2), 910,876,852,849,795.6,726,711,668.6,655,552,514,447,300,165 REF=Burcat G3B3 HF298=89.593+/-2 kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 K ***1.0%*** C8H6 Pentalene T10/11C 8.H 6. 0. 0.G 200.000 6000.000 B 102.13324 1 1.48427411E+01 2.25477791E-02-8.14867367E-06 1.32148572E-09-7.93819250E-14 2 3.79569346E+04-5.74754012E+01-7.64086880E-01 3.77083180E-02 5.09846183E-05 3 -1.05932407E-07 4.84875074E-11 4.33724909E+04 2.92151372E+01 4.50846907E+04 4 4026-23-7 C8H6 BenzoCycloButene Sigma=2 STATWT=1 IA=17.3917 IB=38.3478 IC=55.7396 Nu=3261,3231,3210,3202,3194,3182,1714,1664,1590,1510,1475,1457,1319,1263,1198, 1109,1102,1077,1052,986,959,907,906,874,874,820,785,752,724,656,582,550,422,367, 300,237 HF298=410.015+/-8. kJ REF=Burcat G3B3 calc {HF298=406+/-17 kJ REF=Broadus & Kass JACS 122, (2000),10697; HF298=412.3 kJ REF=Sivaramakrishnan Tranter & Brezinsky JPC A 109,(2005),1621 estim} Max Lst Sq Error Cp @ 6000 K 0.57% C8H6 Benzocyclo T08/06C 8.H 6. 0. 0.G 200.000 6000.000 B 102.13324 1 1.46814136E+01 2.27435710E-02-8.23048840E-06 1.33587753E-09-8.02909523E-14 2 4.22562172E+04-5.65249193E+01-4.49261004E-01 3.77029460E-02 4.69708193E-05 3 -9.90233463E-08 4.52489247E-11 4.75307311E+04 2.75548196E+01 4.93132204E+04 4 71-89-6 C8H6O BENZOFURAN SIGMA=1 STATWT=1 IA=21.4215 IB=50.6564 IC=72.07798 NU=3291,3263,3219,3205,3195,3183,1670,1642,1592,1518,1493,1403,1372,1297,1287, 1203,1180,1161,1129,1067,1037,977,937,912,870,868,864,782(2),763,749,621,598, 583,549,432,408,255,221 HF298=17.0 kJ HF0=37.048 kJ REF=Zhu & Bozzelli JPCRD 32,(2003),1713 {HF298=3.25+/-0.2 kcal REF=NIST 2002, Steele & Chirico 1990 Report NIPEP-457} Max Lst Sq Error Cp @ 200 K 0.96% C8H6O Benzofuran T03/04C 8.H 6.O 1. 0.G 200.000 6000.000 B 118.13264 1 1.61267559E+01 2.42942790E-02-8.82919089E-06 1.43722155E-09-8.65592465E-14 2 -5.74867958E+03-6.40564836E+01-7.85221476E-01 3.96432449E-02 5.69751746E-05 3 -1.14831806E-07 5.19411145E-11 2.15748538E+02 3.02655928E+01 2.04461838E+03 4 255-37-8 C8H6O2 2,3-BENZODIOXIN SIGMA=2 STATWT=1 IA=27.43536 IB=65.59405 IC=93.02894 NU=3276,3256,3219,3212,3204,3192,1763,1661,1652,1542,1502,1400,1357,1336,1306, 1233,1186,1180,1123,1099,1063,1030,966,931,915,867,857,826,765,755,751,693,585, 559,544,498,490,464,387,295,175,78 HF298=-71.2+/-6. kJ HF0=-49.95 kJ REF=Zhu & Bozzelli JPCRD 32,(2003),1713-1735 Max Lst Sq Error Cp @ 200 K 0.71% Cp @ 1300 K 0.53%. C8H6O2 T02/04C 8.H 6.O 2. 0.G 200.000 6000.000 B 134.13204 1 1.83621284E+01 2.50459070E-02-9.11651752E-06 1.48553005E-09-8.95329256E-14 2 -1.71240005E+04-7.46170206E+01-7.84950560E-01 5.20348763E-02 3.21241586E-05 3 -9.12264124E-08 4.35398430E-11-1.07661879E+04 3.00336443E+01-8.56334288E+03 4 95-15-8 C8H6S BENZOTHIOPHENE SIGMA=1 STATWT=1 IA=26.7418 IB=64.6610 IC=91.4028 Nu=3265,3221,3213,3203,3192,3184,1653,1620,1566,1505,1472,1387,1360,1293,1239, 1193,1162,1119,1070,1050,982,941,901,879,869,801,780,752,715.5,702,674,572,533, 493,477,424,345,205,197 HF298=39.604+/-2. kcal REF=Burcat G3B3 {HF298=39.74 kcal REF= Pedley, Naylor & Kirby 1986} Max Lst Sq Error Cp @ 200 K 0.74% C8H6S Benzothyo T12/10C 8.H 6.S 1. 0.G 200.000 6000.000 B 134.19924 1 1.70116705E+01 2.34462529E-02-8.50940093E-06 1.38388862E-09-8.32932534E-14 2 1.20032922E+04-6.71302514E+01-1.21368497E+00 5.12470434E-02 2.46053181E-05 3 -8.07984995E-08 3.94089409E-11 1.79371630E+04 3.19289650E+01 1.99293928E+04 4 23065-05-6 C8H7 n-STYRYL RADICAL C6H5CH=CH* SIGMA=1 STATWT=2 IA=15.9016 IB=52.8808 IC=68.7820 Ir= 1.6096 V2=4.67 kcal ROSYM=1. NU=3271,3211,3202,3189(2), 3177,3138,1672,1661,1633,1543,1496,1369,1357,1283,1230,1212,1192,1112,1057,1017, 995,969,932,906,862,836,769,766,708,642,635,558,466,451,416,229,216 HF298=393.5 kJ REF=G3(MP2)B3 Blamquart & Pitsch JPC A 111,(2007),6510 {HF298=93.0 kcal REF=NIST 94; HF298=94.2+/-2. kcal REF=Tolkmakov & Lin JACS 125,(2003),11397; HF298=389.0 kJ REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.77% C8H7 n-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1 1.60668682E+01 2.35522834E-02-8.47352807E-06 1.36928204E-09-8.20829942E-14 2 3.98109546E+04-6.01469382E+01 2.78678850E-01 4.12517677E-02 4.27417783E-05 3 -9.66212597E-08 4.47818574E-11 4.52024803E+04 2.70544015E+01 4.73269020E+04 4 34089-70-8 C8H7 i-Styrenyl Radical C6H5C*=CH2 SIGMA=1 STATWT=2 IA=15.2740 IB=57.7114 Ic=72.4199 Ir= 1.6096 V2=4.67 kcal ROSYM=1. Nu=3216,3212,3206,3186(2),3124, 3075,1909,1609,1578,1507,1470,1466,1359,1310,1220,1184,1162,1108,1040,990,986, 980,957,890,879,823,766,746,680,628,544,476,460,443,387,222.5,149.08 HF298=367.686+/-8. kJ REF=Burcat G3B3 calc {HF298=364.07 kJ REF=Blanquart & Pitsch JPC 111,(2007),6510; HF298=397.6 kJ REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.68%. C8H7 i-styryl T12/07C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1 1.61678053E+01 2.34869894E-02-8.45465097E-06 1.36664033E-09-8.19389188E-14 2 3.67356818E+04-5.98456163E+01 5.95576002E-01 4.31715811E-02 3.39695049E-05 3 -8.55153149E-08 4.02634981E-11 4.19756314E+04 2.57011560E+01 4.42221774E+04 4 126716-67-4 C8H7 o-Styrene Radical o-C6H4CH=CH2 STATWT=2 SIGMA=1 IA=15.5832 IB=54.3061 Ic=69.8893 Ir=1.61 ROSYM=1 V(3)=1663 Nu=3252,3207,3195,3183,3170.3(2),3157, 1710,1647,1589,1493,1475,1454,1352,1340,1269,1238,1187,1137,1052,1047,1033,988, 976,936,933,859,790,769,726,640,630,555,463,439,415,204,201.6 HF298=96.04+/-2 kcal REF=Burcat G3B3 calc {HF298=410.85 kJ REF=Blanquart & Pitsch JPC 111, (2007),6510} Max Lst Sq Error Cp @ 200 K 0.77% C8H7 o-styrene T12/07C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1 1.57334515E+01 2.38965492E-02-8.60829763E-06 1.39223384E-09-8.35065775E-14 2 4.08827573E+04-5.82476667E+01 1.17830774E+00 3.40765502E-02 5.85065530E-05 3 -1.10953244E-07 4.95222636E-11 4.61414992E+04 2.36053284E+01 4.83284254E+04 4 610303-58-7 C8H7 1,3,5,7-CycloOctaTeraEne-1-yl SIGMA=1 STATWT=2 IA=26.5426 IB=34.6008 IC=58.0939 Nu=3174,3171,3152,3149(2),3134,3122,1982,1570,1548,1473,1458,1446, 1390,1309,1273,1265,1174,1126,984,982,976,972,903,875,831,825,798,751,737,641, 604,551,470,434,320.3,249.5,231,165.1 HF298=503.92 kJ HF0=522.0 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.67%. C8H7 1,3,5,7 C T12/05C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1 1.53779564E+01 2.47318361E-02-8.92754959E-06 1.44631792E-09-8.68079069E-14 2 5.33152495E+04-5.74966973E+01 2.21488874E-01 4.39671234E-02 3.08077052E-05 3 -8.02318367E-08 3.77772721E-11 5.84557111E+04 2.58575883E+01 6.06074152E+04 4 610303-58-7 ? C8H7 2,3,5,7-CycloOctaTeraEne-1-yl SIGMA=1 STATWT=2 IA=26.5402 IB=34.6083 IC=58.0974 Nu=3175,3171,3153,3150(2),3134,3122,1983,1571,1547,1473,1458,1445, 1390,1309,1273,1265,1174,1126,984,981,976,972,903,875,831,825,797,751,737,640, 604,551,470,434,320.4,249.5,231,165.6 HF298=503.8 kJ HF0=521.9 kJ REF=Burcat G3B3 calc {HF298=487.85 kJ HF0=505.85 kJ REF=Tokmakov & Lin JACS 125,(2003), 11397 G2M calc.} Max Lst Sq Error Cp @ 200 K 0.67%. C8H7 2,3,5,7 C T12/05C 8.H 7. 0. 0.G 200.000 6000.000 B 103.14118 1 1.53803035E+01 2.47278680E-02-8.92569167E-06 1.44597179E-09-8.67852799E-14 2 5.33001169E+04-5.75095771E+01 2.13755706E-01 4.40391086E-02 3.06322529E-05 3 -8.00614630E-08 3.77180121E-11 5.84409621E+04 2.58849562E+01 6.05923187E+04 4 120-72-9 C8H7N INDOLE (1-BENZAZOLE, 2,3-BENZAPYRROLE) IAIBIC=80998.5 NU=3520,3140, 3083(2),3068(2),1617,1578,1510,1489,1458,1410,1348,1300,1275,1245,1205,1150, 1122,1082,1068,1015,968,930,900,869,860,800,762,761,738,715,625,608,575,544,428, 400(2),240,208 HF298=156.5+/-1.25 KJ REF=Das, Frenkel, Gadalla, Kudchadker, Marsh,Rodgers & Wilhoit JPCRD 22 (1993), 658 HF298(solid)=86.65+/-0.75 kJ REF=Good, JCED 17,(1972),28 Max Lst Sq Error Cp @ 200 K 0.89% C8H7N Indole T12/10C 8.H 7.N 1. 0.G 200.000 6000.000 B 117.14792 1 1.79667062E+01 2.56335693E-02-9.38382114E-06 1.53483749E-09-9.27435295E-14 2 1.01937381E+04-7.46934397E+01-1.09397131E+00 4.49933456E-02 5.66022573E-05 3 -1.18906081E-07 5.40629979E-11 1.68582493E+04 3.12282780E+01 1.88225163E+04 4 529-19-1 C8H7N o-ToluoNitrile ortho-C6H4(CH3)CN SIGMA=1 STATWT=1 IA=29.2438 IB=56.0981 IC=84.8241 Ir(CH3)=0.5214 ROSYM=3. V(3)=4.9 cm-1 Nu=3222,3210, 3200,3188,3138,3107,3053,2343,1660,1627,1534,1521,1511.5,1487,1448,1344,1319.5, 1246,1213,1200,1137,1076(2),1022,997,957,890,831,779,735,731,603,584,553,474, 458,398,343,219,147,134 REF=Burcat G3B3 HF298=187.8 kJ REF=NIST 94 {HF298=179.9 kJ REF=Liebmann 1988} Max Lst Sq Error Cp @ 1300 K 0.57%. C8H7N o-ToluoNi T 2/12C 8.H 7.N 1. 0.G 200.000 6000.000 B 117.14792 1 1.56410891E+01 2.68075370E-02-9.69324025E-06 1.57209013E-09-9.44270053E-14 2 1.50940877E+04-5.68164460E+01 2.05214105E+00 3.81680462E-02 4.22551191E-05 3 -8.69955154E-08 3.87532580E-11 2.00590257E+04 1.95286065E+01 2.25870196E+04 4 277-10-1 C8H8 CUBANE Pentacyclo[4.2.0.0.0.0]Octane SIGMA=24 STATWT=1 IA=IB=IC=25.0291 NU=3147,3129.7(3),3122.7(3),3112,1284.3(3),1241,1242(2),1195.7(2),1164.5(3), 1124(2),1181.5(3),1047,1021,921(2),869.3(3),848(2),847.4(2),846.3(2),687(2),685, 626.3(2) HF298=146.093+/-2. kcal REF=Burcat G3B3 {HF298=155.755+/-30. kcal REF=C. Melius Database of BAC/MP4 data. RK66: HF298=148.7 kcal Kybett et al JACS 88 (1966), 626.} Max Lst Sq Error Cp @ 200 K ***2.84 %***. C8H8 Cubane T12/10C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1 1.52560274E+01 2.77222831E-02-1.00558699E-05 1.63462747E-09-9.83476011E-14 2 6.53883756E+04-6.79076581E+01-1.09585818E+00 1.02947352E-02 1.71031331E-04 3 -2.53803647E-07 1.08032159E-10 7.23251019E+04 3.00445776E+01 7.35164324E+04 4 100-42-5 C8H8 STYRENE C6H5CH=CH2 SIGMA=1 STATWT=1 IA=16.1973 IB=54,6723 IC=70.8697 Ir=1.61 ROSYM=2. V3=1663 cm-1 Nu=3249,3211,3202,3194,3184,3177,3172,3149, 1714,1663,1636,1547,1501,1472,1376,1365,1334,1238,1218,1193,1122,1066,1047,1038, 1016,993,964,926,922,855,800,790,714,655,635,561,449(2),414,237,208 HF298=149.13+/-8. kJ REF=Burcat G3B3 {HF298=148.3 kJ HF0=169.66 kJ REF=TRC 4/89; HF298=147.9+/-1.5 kJ REF=Pedley Naylor & Kirby} Max Lst Sq Error Cp @ 200 K 0.86% C8H8 Styrene T12/10C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1 1.55820120E+01 2.66093018E-02-9.56144870E-06 1.54378205E-09-9.24814823E-14 2 1.03197319E+04-5.98622481E+01 1.12656107E+00 3.17044880E-02 7.38511452E-05 3 -1.29131757E-07 5.65307288E-11 1.57676346E+04 2.25936971E+01 1.79366548E+04 4 629-20-9 C8H8 1,3,5,7 Cyclooctatetraene SIGMA=4 STATWT=1 IAIBIC=51670. Nu=3015(3), 3013,2965(2),2954,2950,1651,1640(2),1608,1439,1400(3),1223(2),1204,1202,1000, 994,967(3),945(2),900,873,800(2),758,669,655,625(2),365(2),285,249,194,190 HF298=297.6+/-1.3 kJ HF0=319.3 kJ REF=Dorofeeva Gurvich Jorish JPCRD 15,(1986) 437 {HF298=71.23 kcal REF=Stull Westrum & Sinke 1969 HF298=71.1+/-0.3 kcal REF=Pedley & Rylance 1977} Max Lst Sq Error Cp @ 200 K 0.75%. C8H8 1,3,5,7 C T11/05C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1 1.57297125E+01 2.74769657E-02-1.00024007E-05 1.62924494E-09-9.81446793E-14 2 2.81067880E+04-6.22759310E+01 9.03399163E-01 3.87730958E-02 5.25764790E-05 3 -1.04053923E-07 4.65363269E-11 3.35193074E+04 2.11241480E+01 3.57928489E+04 4 86471-50-3 C8H8 2,3,5,7 Cyclooctatetraene SIGMA=1 STATWT=1 IA=28.090 IB=34.5723 IC=58.4940 Nu=3193,3164,3157,3150,3136,3121,3106,3065,2003,1672,1606,1520,1498, 1466,1460,1368.1322,1303,1297,1212,1147,1071,1023,1006,990,962,907,893,872,836, 807,771,726,649,592,574,466,404.5,306,258,240,104.7 HF298=389.434 kJ HF0=411.499 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ 200 K 0.72%. C8H8 2,3,5,7 Cy T11/05C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1 1.47429694E+01 2.79524303E-02-1.00805751E-05 1.63196100E-09-9.78981320E-14 2 3.95134760E+04-5.51820864E+01 1.14300712E+00 3.53130065E-02 5.72604432E-05 3 -1.06436139E-07 4.68685692E-11 4.46098755E+04 2.20131223E+01 4.68378976E+04 4 694-87-1 C8H8 Benzocyclobutane C6H4-C2H4 SIGMA=2 STATWT=1 IA=18.8550 IB=40.4004 IC=58.1976 Nu=3204,3194,3187,3176,3113,3098,3064,3059,1662,1654,1521,1505(2), 1495,1384,1318,1245,1238,1224,1197,1186,1160,1105(2),1061,1032,981,934,919,883, 867,804,800,735,720,646,551,493,418,404,220,192 H298=200.476 kJ HF0=224.662 kJ REF=Burcat G3B3 calc. {HF298=200.8+/-4.2 kJ REF=Roth Scholz et al Chem. Ber 114,(1981),3741 H298=199.4+/-0.9 kJ REF=ROTH Bierman et al. CHEM BER 111, (1978),3892 HF298(liq)=155.7+/-0.9 kJ REF= ibid} Max Lst Sq Error Cp @ 200 K *** 1.05% *** C8H8 Benzocyclo T08/06C 8.H 8. 0. 0.G 200.000 6000.000 B 104.14912 1 1.43681552E+01 2.84097401E-02-1.02759461E-05 1.66702616E-09-1.00149325E-13 2 1.66696068E+04-5.62031605E+01 1.15461247E+00 2.23955575E-02 1.00477877E-04 3 -1.56010027E-07 6.60508059E-11 2.21613720E+04 2.17313088E+01 2.41116265E+04 4 98-86-2 C8H8O Acetophenone C6H5-C(O)CH3 SIGMA=1 STATWT=1 A=0.12277 B=4.03828E-2 C=3.05608E-2 Ir(CH3)=0.5214 ROSYM=3 V(3)=490. cm-1 Ir(CH3CO-)=4.1895 ROSYM=1 V(3)=1234. cm-1 Nu=3227,3214,3205,3195,3185,3170,3113,3954,1779,1659, 1639,1540,1509,1500,1495.5,1413,1368.5,1350,1290,1211,1194,1116,1100.5,1058, 1053,1019,1009,984,966.5,945.5,867,780,744,707,632,605,595,466,433,415.5,366, 219,173 REF=Burcat B3LYP/6-31G(d) HF298=-86.7+/-1.7 kJ REF=Cox @ Pilcher 1970 Peddley @ Rylance Max Lst Sq Error Cp @ 200 K 0.60%. C8H8O Acetophe T12/13C 8.H 8.O 1. 0.G 200.000 6000.000 B 120.14852 1 1.66022612E+01 2.81481717E-02-1.02034075E-05 1.65394698E-09-9.92246172E-14 2 -1.83689313E+04-6.16717406E+01 2.70891466E+00 3.44762908E-02 6.26890460E-05 3 -1.13363345E-07 4.95908415E-11-1.31208190E+04 1.74423322E+01-1.04275538E+04 4 93-58-3 C8H8O2 Methyl Benzoate C6H5-C(O)OCH3 SIGMA=1 STATWT=1 IA=23.8663 IB=100.0324 IC=123.3693 Ir(CH3)=0.5214 ROSYM=3 V(3)=2100 cm-1 Ir(-COOCH3)=7.0126 ROSYM=1 V(3)=2100. cm-1 Nu=3234,3228,3209,3198,3186,3180,3149,3074,1801,1662,1642,1542, 1525,1512,1498,1492,1367,1352,1312,1225,1208,1194,1185,1147,1110,1056.1020,1009, 1004,985,956,869,836,813,722,700,689,632,483,456,417,360,328,207,165,140 REF=Burcat G3B3 HF298=-273.45+/-0.77 kJ REF=Steele et al JCEngData 47,(2002), 667 {HF298=-269.3+/-5.1 kJ REF=Guthrie Cullimore Can J Chem 58,(1980),1281} HF2989solid)=-328.94+/-0.74 kJ REF=Steele et al JCEngData 47,(2002),667 Max Lst Sq Error Cp @ 200 K 0.62%. C8H8O2 MeBenzoate T 1/15C 8.H 8.O 2. 0.G 200.000 6000.000 B 136.14792 1 1.87723481E+01 2.90820313E-02-1.06395898E-05 1.73807102E-09-1.04894909E-13 2 -4.18585700E+04-7.25537742E+01 4.72648431E+00 2.29741742E-02 1.02658711E-04 3 -1.57263911E-07 6.57525075E-11-3.59458628E+04 1.04666326E+01-3.28882881E+04 4 1204480-33-0 C8H9 C6H5CH2CH2 RADICAL SIGMA=1 STATWT=2 IA=17.6647 IB=55.7930 IC=69.4678 IR(CH2)=0.29186 ROSYM=2 (V3=1050 cm-1 est.) IR(-C2H4)=3.9049 ROSYM=2 (V(3)=1050. cm-1 est.) Nu= 3276,3208,3196,3188,3178,3174,3167,3016,2953,1665, 1644,1546,1502,1488,1482,1376,1364,1347,1226,1214,1198,1192,1110,1103,1060,1020, 1018,994,967,921,866,862,783,755,715,636,574,489,468,418,372,277,163 HF298=237.714 kJ REF=BURCAT G3B3 calc {HF298=60.35 kcal REF=C. MELIUS DATABASE BAC/MP26 #175 AA1B} Max Lst Sq Error Cp @ 200 K 0.7 %. C8H9 C6H5CH2CH2* A11/04C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1 1.61326962E+01 2.82904273E-02-1.01801876E-05 1.64176637E-09-9.81375329E-14 2 2.08791061E+04-6.00115413E+01 7.33299107E-01 4.59053158E-02 3.78257231E-05 3 -9.12367411E-08 4.25589678E-11 2.61572945E+04 2.50411074E+01 2.85902549E+04 4 2348-51-8 C8H9 2-Ethyl-Benzene Radical C6H5CH*CH3 SIGMA=2 STATWT=2 IA=16.9362 IB=56.5106 IC=72.9276 Ir(-CH*CH3)=4.03467 ROSYM=1 V(3)=780. cm-1 Nu=3210, 3203,3192,3181(2),3174,3125,3044,3009,1622,1600,1527,1520,1510,1503,1446,1429, 1366,1345,1258,1202,1187,1141,1083,1053,1034,1021,994,984,959,893,834,799,769, 692,626.5(2),561,480,430,414,241,211,122.5 HF298=44.417+/-2. kcal REF=Burcat G3B3 {HF298=36.5 kcal NIST 94 HF298=40.75+/-4. kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K 0.6 C8H9 2-Ethyl-Ben T 1/14C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1 1.52771567E+01 2.96305787E-02-1.06968599E-05 1.72910274E-09-1.03530176E-13 2 1.47917666E+04-5.54929193E+01 2.27328453E+00 3.30022851E-02 6.58045139E-05 3 -1.15196192E-07 4.99525562E-11 1.98294339E+04 1.91733305E+01 2.23513746E+04 4 38816-90-9 C8H9 1,3-DimethylBenzene-5-yl Radical SIGMA=2 STATWT=2 IA=21.7616 IB=48.1872 IC=48.1872 [Ir(CH3)=0.52372 ROSYM=3 V3=280. cm-1 est]x2 Nu=3182(2),3174, 3125(2),3098(2),3042.5(2),1660,1576,1526,1522,1515.5(2),1488,1455,1441,1439, 1325,1301,1265,1191,1110,1072.5(2),1037,1013,1001,935.5,893,859,834,724,672,544, 516.5,504,467,407.5,273,214,201 REF=Burcat B3LYP/6-31G(d) HF298=266.3 kJ REF=NIST 94 {HF298=264.88 kJ REF=Thergas Benson} Max Lst Sq Error Cp @ 200 K & 1300 K 0.60% C8H9 DiMethylPh T12/10C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1 1.41702768E+01 3.01879760E-02-1.08699580E-05 1.75781168E-09-1.05362828E-13 2 2.48031639E+04-5.00024595E+01 4.86784780E+00 1.47313820E-02 1.00528223E-04 3 -1.43461760E-07 5.84750509E-11 2.92899731E+04 7.77536767E+00 3.20283456E+04 4 2348-48-3 C8H9 o-MethylBenzyl Radical 2-3C6H4CH2* SIGMA=1 STATWT=2 IA=26.0916 IB=37.6915 IC=63.2628 Nu=3277,3209,3194,3185,3179,3175,3125,3084,3036,1623.5, 1587,1537,1524,1512.51507,1472,1441,1349,1323.5,1299,1206,1188,1157,1072.2(2), 1013,986.5,971,933,865,860,774,750,729,698,592,538,507,493,420,415,328,257,188, 156 HF298=43.451+/-2. kcal REF=Burcat G3B3 Max Lst Sq Error Cp @ 200 & 6000 K 0.58%. C8H9 2-Methyl- T 9/13C 8.H 9. 0. 0.G 200.000 6000.000 B 105.15706 1 1.56947853E+01 2.95619506E-02-1.06097584E-05 1.71214533E-09-1.02481459E-13 2 1.41477221E+04-5.99627856E+01 5.72547012E-01 4.45565169E-02 4.13301302E-05 3 -9.20754733E-08 4.18729206E-11 1.95112053E+04 2.43021144E+01 2.18652673E+04 4 1000397-39-6 C8H9+ 1,3-methylmethyleneC6H4 cation CH3C6H4CH2+ SIGMA=1 STATWT=1 IA=22.9533 IB=22.9533 IC=68.0122 Ir(CH3)=0.52372 ROSYM=3 V(3)=460. cm-1 Ir(CH2)=0.29186 ROSYM=2 V(3)=1050 cm-1 Nu=3275,3239,3223,3212,3202.5,3179,3156,3124,3063,1675, 1615,1597,1520,1509,1506,1455,1445,1432,1388,1351,1225,1210,1139.5,1102,1084, 1054.5,1035,1000.5,998.4(2),934,903,821,737,652,631,545,507,477,409,370,281,195 HF298=871.6+/-8 kJ REF=Burcat G3B3 thermal electron convention {HF298=202.kcal REF=Eraslan & Brown C&F 74,(1988),19 estimate. Probably stationary electron conv.} Max Lst Sq Error Cp @ 1300 K 0.60%. C8H9+ 1,3-methyl T 1/12C 8.H 9.E -1. 0.G 298.150 6000.000 B 105.15651 1 1.46944575E+01 2.94600864E-02-1.05487843E-05 1.69963610E-09-1.01620390E-13 2 9.75546649E+04-5.38414518E+01-1.75449336E+00 6.39507713E-02-2.04244545E-05 3 -1.90669590E-08 1.24989109E-11 1.02721706E+05 3.40030909E+01 1.04828787E+05 4 100-41-4 C8H10(L) EthylBenzene liq C6H5C2H5 From Barin's Table 1987 HF298=-12.488 kJ {HF298=-12.5+/-0.85 kJ REF=Prosen Gilmont Rossini J Res NBS 34,(1945),65-70 Max Lst Sq Error Cp @ 300 K 0.0%. C8H10(L) EthylBe B 5/16C 8.H 10. 0. 0.L 298.150 408.830 C 106.16500 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 2.23422037E+01 1.30456575E-04-3.57358139E-07 3 3.23333669E-10 0.00000000E+00-8.16415523E+03-9.66315699E+01-1.49954718E+03 4 100-41-4 C8H10 ETHYL BENZENE C6H5C2H5 SIGMA=1 IA=18.5059 IB=57.7802 IC=69.6147 Ir(C2H5)=4.3931 ROSYM=2 (V(3)=3 kcal est.) Ir(CH3)=0.52372 ROSYM=3 V(3)= ibid. NU=3207,3194,3385,3172,3170,3122,3117,3077,3048,3043,1666,1644,1548,1538, 1527,1518,1502,1438,1375,1372,1362,1288,1235,1214,1192,1131,1093,1068,1059,1018, 993,979,964,920,861,800,787,768,716,637,568,501,418,359,312,225 REF=Burcat G3B3 HF298=7.12+/-0.2 kcal REF=Prosen Gillemont Rossini J. Res NBS 34, (1945),65 {HF298=7.222 HF0=14.05 kcal REF=Burcat G3B3; HF298=7.0 KCAL REF=NIST 94; HF298=7.15+/-0.1 kcal REF TRC 10/86 also Dorofeeva Struct Chem 22(2011),1303} Max Lst Sq Error Cp @ 200 K 0.81%. C8H10 C6H5C2H5 A11/04C 8.H 10. 0. 0.G 200.000 6000.000 B 106.16500 1 1.56901336E+01 3.23663075E-02-1.16864578E-05 1.88989562E-09-1.13201791E-13 2 -4.38669907E+03-6.04442403E+01 1.24076722E+00 3.59132829E-02 7.54222474E-05 3 -1.31904301E-07 5.74746803E-11 1.18391719E+03 2.24682133E+01 3.58290266E+03 4 95-47-6 C8H10 1,2-DimethylBenzene o-C6H10(CH3)2 SIGMA=2 STATWT=1 IA=26.6125 IB=39.1393 IC=64.7144 [Ir(CH3)=0.5214 ROSYM=3 V(3)=4.9 cm-1]x2 Nu=3205, 3190,3176,3172,3124(2),3082(2),3036(2),1668,1638,1543,1526(2),1523,1508.5,1488, 1454,1442,1349,1328,1255,1211,1196,1151,1085(2),1061,1021,1017.5,981,937,880, 837,762,750,727,592,522,510.5,451,412,300,260,178 HF298=4.413+/-2. kcal REF=Burcat G3B3 {HF298=19.0+/-1.1 kJ REF=Prosen Jhonson Rossini J Res NBS 36, (1946),455} Max Lst Sq Error Cp @ 200 K 0.69%. C8H10 o-Di-Met T 9/13C 8.H 10. 0. 0.G 200.000 6000.000 B 106.16500 1 1.38533968E+01 3.30836404E-02-1.18974456E-05 1.92231652E-09-1.15153932E-13 2 -5.17475507E+03-5.00163449E+01 2.96890501E+00 2.10981093E-02 9.87221885E-05 3 -1.46214604E-07 6.02721557E-11-2.13940788E+02 1.61289213E+01 2.22069515E+03 4 106-42-3 C8H10 1,4-DIMETHYLBENZENE p-Xylene SIGMA=4 STATWT=1 IA=15.5844 IB=58.8985 IC=73.4397 [Ir=0.505843 ROSYM=3 V(3)=3.93 cm-1]x2 Nu=3050(4),2950(6),1616, 1578,1520,1458(2),1446,1416,1400,1385,1378,1320,1313,1225,1203,1183,1099, 1032(2),1026,972(4),930,832,830,795,700,694,643,481,454,410(2),389,312 REF=Dreager & Scott JCP 74,(1981),4748 HF298=19.65 kJ REF=Burcat G3B3 calc (HF298=18.03 kJ REF=Cox & Pilcher 1970; HF298=18.0+/-0.5 kJ REF=Dorofeeva et al Struct Chem 22(2011),1303} MAX LST SQ ERROR CP @ 200 K 0.91 %. C8H10 1,4-dimeth T01/07C 8.H 10. 0. 0.G 200.000 6000.000 B 106.16500 1 1.44578336E+01 3.30377214E-02-1.19949332E-05 1.95030065E-09-1.17336908E-13 2 -5.40996093E+03-5.58419555E+01 1.26946426E+00 2.55982907E-02 1.00236463E-04 3 -1.54616298E-07 6.48456649E-11 2.36707443E+02 2.25319203E+01 2.36360868E+03 4 20646-38-2 C8H12 trans-3,6-Dimethyl-1,4-CycloHexaDiene SIGMA=2 STATWT=1 IA=19.5101 IB=56.3896 IC=69.2075 [Ir(CH3)=0.524623 ROSYM=3 V(2)=700 cm-1]x2 Nu=3166,3163,3141(2),3123(2),3109(2),3044(2),2965(2),1763,1718,1531(2), 1524.5(2),1463,1432,1425,1412,1388,1363,1336,1327,1238,1201,1160,1115,1098(2), 1058,1032,1001(2),979,937,920,824,790,757,738,643,585,475,466,408,355,252(2),214 HF298=52.622 kJ REF=Burcat G3B3 calc {HF298=10.7 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.61%. C8H12 3,6-Dimeth T01/07C 8.H 12. 0. 0.G 200.000 6000.000 B 108.18088 1 1.48772445E+01 3.73682258E-02-1.34004226E-05 2.16080526E-09-1.29250663E-13 2 -1.58737595E+03-5.73508557E+01 3.35347902E+00 2.95907925E-02 8.59568791E-05 3 -1.33331714E-07 5.53071655E-11 3.49185215E+03 1.16563475E+01 6.32895601E+03 4 629-05-0 C8H14 1-Octayne HCCC6H13 SIGMA=1 STATWT=1 IA=25.5425 IB=65.5581 IC=83.9586 Ir(CH3)=0.5214 ROSYM=3 V(3)=280. cm-1 Ir(C2H5)=4.3936 ROSYM=1 V(3)=1100. cm-1 Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1 Nu=3232(2),3154.6(2),3133(2),3123.5(2), 3111.2(2),3046.2(2),3023,3010,1730,1725,1529,1527,1525(2),1478(2),1433.4(2), 1377,1351,1342,1335,1330,1286,1221,1186,1174,1106,1047,1041.1(2),1031,998,980, 937.6(2),923,870,827,699,688,511,479,399,340.4(2),294,257,230,219,204,[104,86, 53 int rot] REF=Burcat B3LYP/6-31G(d) HF298=80.7+/-3.6 kJ REF=Rogers et al JACS 101,(1979),671 Max Lst Sq Error Cp @ 200 & 6000 K 0.59% C8H14 1-Octayne T 2/15C 8.H 14. 0. 0.G 200.000 6000.000 B 110.19676 1 1.68755004E+01 4.01963772E-02-1.44483157E-05 2.32730728E-09-1.38957520E-13 2 1.08746757E+03-6.10874039E+01 6.43179751E+00 2.29342771E-02 1.12731922E-04 3 -1.65762736E-07 6.84766512E-11 6.06819703E+03 3.60323349E+00 9.70592374E+03 4 2809-67-8 C8H14 2-Octayne CH3CCC5H11 HF298=63.8+/-1.5 kJ REF=Rogers et al JACS 101, (1979),671 694-72-4 unspecified; 5597-89-7 trans C8H14 trans-Pentalene Octahydro SIGMA=4 STATWT=1 HF298=-67.+/-3. kJ REF=Chang McNally et al JACS 92,(1970),3109 1755-05-1 C8H14 Bicyclo [3,3,0] Octane (cis-Pentalene Octahydro (nonplanar)) SIGMA=2 STATWT=1 IA=22.4821 IB=46.3866 IC=61.5813 Nu=3101,3092.5(2),3088.3(2),3086, 3053,3039.3(3),3035,3030(3),1541,1535,1524,1522,1517.4(2),1388,1371(2),1368, 1355,1348,1334,1322(2),1318,1263,1244(2),1220,1186,1136,1124,1060(3),1024,999, 969,937,925.5(2),907,892,850.2(2),752,599,566(2),514,393,362,250,196,60.2 REF=Burcat G3B3 HF298=-93+/-2 kJ REF=Chang, McNally et al JACS 92,(1970),3109 HF298(liq)=-136.+/-1 kJ REF=Chang, McNally ibid. Max Lst Sq Error Cp @ 200 K *** 1.3% *** C8H14 cis Penta T10/11C 8.H 14. 0. 0.G 200.000 6000.000 B 110.19676 1 1.43686426E+01 4.43431381E-02-1.59766808E-05 2.58444992E-09-1.54937479E-13 2 -1.99049867E+04-5.92606277E+01 3.87114616E+00-2.16398496E-03 2.08732858E-04 3 -2.75848408E-07 1.10573001E-10-1.35944816E+04 1.25348306E+01-1.11852653E+04 4 4894-67-7 C8H14 1,5-Hexadiene-3,4-Dimethyl H2C=CH-CH(CH3)-CH(CH3)-CH=CH2 SIGMA=2 STATWT=1 IA=25.5425 IB=65.5581 IC=83.9586 [Ir(CH3)=0.5246 ROSYM=3 V(3)=700. cm-1]x2 Ir(H2C=CH-CH(CH3)-)=0.7166 ROSYM=1 V(3)=1200. cm-1 estim. Nu=3232(2),3154.6(2),3133.4(2),3123.5(2),3111(2),3046.3(2)3023,3010.5,1727.5(2), 1529,1525.4(3),1478(2),1433.4(2),1377,1351,1342,1335,1330,1286,1220.5,1186, 1174.5,1106,1047,1041(2),1031,998,980,937.6(2),923,870,826.5,699,688,511,479, 399,340.7(2),294,257,230,219,204 REF=Burcat B3LYP/6-31G(d) HF298=6.4+/-6 kcal REF=NIST 94 Max Lst Sq Error Cp @ 6000 K 0.58%. C8H14 1,5HexadieneT11/13C 8.H 14. 0. 0.G 200.000 6000.000 B 110.19676 1 1.68138179E+01 3.99888673E-02-1.42972412E-05 2.29947690E-09-1.37262574E-13 2 -5.30448678E+03-6.24520200E+01 5.69814281E+00 3.29652812E-02 8.01574878E-05 3 -1.27168739E-07 5.30154853E-11-4.25423947E+02 3.99645002E+00 3.22058666E+03 4 280-33-1 C8H14 Bicyclo [2,2,2] Octane HC(-CH2CH2-)3CH SIGMA=6 STATWT=1 IA=34.10482 IB=35.11210 IC=35.113892 NU=3089.5(2),3082,3064(3),3061,3055,3046(2),3039, 3033(2),3031,1553,1531(2),1526,1511.6(2),1404(2),1395,1379,1368(2),1353.5(2), 1316.6(2),1275,1272,1271,1175.8(2),1148,1127(2),1073,1040,998,970(2),935,881(2), 837,832,803(2),794,639,511,508,376,371,278,271,50 REF=B3LYP/6-31G(d) HF298=-99.04+/-1 kJ HF298(S)=-147.1+/-0.85 kJ REF=Wong & Westrum JACS 93 (1971), 5317-5321. Max Lst Sq Error Cp @ 6000 K 0.67%. C8H14 Bicyclo T08/04C 8.H 14. 0. 0.G 200.000 6000.000 C 110.19676 1 1.40064576E+01 4.47140230E-02-1.61213297E-05 2.60903788E-09-1.56460968E-13 2 -2.05566449E+04-5.89457140E+01 3.73260509E+00-3.32416293E-03 2.11532465E-04 3 -2.78026304E-07 1.11137125E-10-1.42481792E+04 1.19565514E+01-1.19111385E+04 4 N/A C8H15 1-OCTEN-4-YL CH2=CHCH2CH*C4H9 Estimated using NIST-94. EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.38% HF298=109.1 KJ C8H15 1-octenyl- T 3/00C 8.H 15. 0. 0.G 298.150 5000.000 D 111.20710 1 1.86031870E+01 4.07347321E-02-1.52146579E-05 2.66612666E-09-1.77710586E-13 2 3.77573497E+03-6.42994408E+01 3.96580128E+00 5.00731521E-02 4.58633610E-05 3 -9.55246040E-08 4.20968508E-11 9.47734142E+03 1.90962113E+01 1.31216392E+04 4 111-66-0 C8H16 1-OCTENE TRC 4/87 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS. HF298=-83.59 kJ HF0=-42.77 MAX LST SQ ERROR CP @ 200 K 0.72 %. C8H16,1-octene P 4/87C 8.H 16. 0. 0.G 200.000 6000.000 C 112.21264 1 2.43378771E+01 3.22574569E-02-1.03389736E-05 1.65359772E-09-1.00909018E-13 2 -2.14383953E+04-9.82405127E+01 1.01483726E+01 1.25438065E-03 1.85245518E-04 3 -2.49087148E-07 1.00247926E-10-1.43267638E+04-8.51901783E+00-1.00535089E+04 4 292-64-8 C8H16 CYCLOOCTANE SIGMA=16 STATWT=1 IA=36.4072 IB=40.8360 IC=66.5208 Nu=3084.5(2),3067,3061(2),3057.5(2),3048,3044,5(2),3029.4(2),3019(3),3016,1547, 1544,1527,1522,1517.5(2),1514,1509,1424.6(2)1419,1410,1407,1397,1394,1364,1339, 1337,1305,1295,1269,1265,1208,1163,1148,1130,1117,1098,1074,1004,983(2),966,903, 890,819,807,769,734,700,512,485,439,361,326,316,246,220,117,110 HF298=-27.339 +/-2. kcal REF=Burcat G3B3 {HF298=-124.4+/-1. kJ HF0=-72.762 kJ REF=Dorofeeva Gurvich Jorish JPCRD 15 (1986),437} Lst Sq Error Cp @ 200 K 0.86% C8H16 CyOctane T12/10C 8.H 16. 0. 0.G 200.000 6000.000 B 112.21264 1 1.43020721E+01 4.96508244E-02-1.78593228E-05 2.88551946E-09-1.72833358E-13 2 -2.26446946E+04-6.01919658E+01 5.69409590E+00-1.03902078E-03 2.02263161E-04 3 -2.60546827E-07 1.02434851E-10-1.67294072E+04 2.05729175E+00-1.37574404E+04 4 124-92-2 C8H16O2 Caprylic (n-Octanoic) acid C7H15COOH SIGMA=1 STATWT=1 IA=44.8258 IB=166.5973 IC=197.4440 Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1 Ir(CH3)=0.52443 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=6.19566 ROSYM=1 V(3)=1200. cm-1 Ir(-COOH)=7.0126 ROSYM=1 V(3)=2100. cm-1 Nu=3685,3112,3106(2),3086, 3074,3069,3054,3052,3048,3041(2),3029,3022,3018,3014,1846,1542,1530(2),1524, 1522,1517,1511,1493,1443,1439,1426,1405,1399,1381,1352,1344,1337,1322,1308,1276, 1252,1222,1171,1147,1140,1104,1082,1059,1033,998,976,936,903,880,824,800,767, 746,676,631,521,474,445,395,345,285,245,198,153,129,112 REF=Burcat B3LYP/ 6-31G(d) HF298=-132.4+/-3. kcal REF=Osmont et al IJCK 39,(2007),481 {HF298=-554.5+/-1.3 kJ REF=Adriaanse et al Rec Trav Chim Pays-Bas 84,(1965), 393 HF298=-556.6+/-1.1 kJ REF=Lebedeva Rus JPC 38,(1964),1435} HF298(liq)=-634.8+/-0.8 kJ REF= Adriaanse et al Rec Trav Chim Pays-Bas 84, (1965),393 Max Lst Sq Error Cp @ 6000 K 0.62%. C8H16O2 cis acid T 7/09C 8.H 16.O 2. 0.G 200.000 6000.000 B 144.21144 1 2.02283612E+01 4.77124054E-02-1.72762052E-05 2.80114087E-09-1.68125415E-13 2 -7.72437028E+04-7.73264021E+01 9.33069816E+00 8.03449942E-03 1.82563071E-04 3 -2.43705650E-07 9.70749587E-11-7.09420978E+04-4.43158551E+00-6.66258866E+04 4 53358-92-2 N-C8H17 N-OCTYL RADICAL TRC 8/83 DATA TO 3000 K EXTRAPOLATED TO 6000 K USING WILHOIT'S POLYNOMIALS. HF298=-2.6 kJ REF=NIST 94. {HF298=-16.32 kJ HF0=+25.98 kJ; HF298=-4.1 kJ REF=RMG Greene 2013} MAX LST SQ ERROR Cp @ 400 K 0.70% C8H17 n-octyl-1 T 3/16C 8.H 17. 0. 0.G 200.000 6000.000 C 113.22058 1 1.86449550E+01 4.61977765E-02-1.68984153E-05 2.76915624E-09-1.67267495E-13 2 -9.73086339E+03-6.50889980E+01 1.18082518E+01-8.50348136E-04 1.87697700E-04 3 -2.45690702E-07 9.75813027E-11-5.00355266E+03-1.47298487E+01-3.01881891E+02 4 N/A C8H17 2,3,3-TriMethyl-5-Prntyl SIGMA=1 STATWT=2 IA=37.3707 IB=50.8815 IC=59.9987 [Ir(CH3)=0.52443 ROSYM=3 V(3)=1000. cm-1]x4 Ir(CH2)=0.292 ROSYM=2 V(3)=460. cm-1 Nu=3258,3158,3131,3123,3120,3116,3110,3106,3101.5(2), 3073,3050,3042.4(2),3037,3013(2),1531,1526.6(3),1517.5,1508,1504,1501,1495, 1477.5,1441,1427,1416,1411,1375,1363,1331,1319,1235,1217,1211,1186,1125,1100, 1074,1031,1015,971,948,937,933,902,847,778,677.5,575,505,450,435,411.5,377,357, 305,296,273,246.5,242,[224,207,1140,116,57.22 internal rotation] REF=Burcat B3LYP/6-31G(d) HF298=-4.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 6000 K 0.56% C8H17 2,3,3-triM T 4/16C 8.H 17. 0. 0.G 200.000 6000.000 B 113.22058 1 1.81425745E+01 4.56235008E-02-1.61606216E-05 2.58366581E-09-1.53601024E-13 2 -1.15362605E+04-7.08181467E+01 3.81040750E+00 6.14767143E-02 2.28430253E-05 3 -7.07276491E-08 3.26330205E-11-6.36141148E+03 9.07036826E+00-2.41544000E+03 4 111-65-9 n-OCTANE Liquid, DATA TAKEN FROM TRC 10/84 HF298(L)=-250.260 kJ HF0=-227.11 kJ {HF298=-249.729+/-0.8 kJ REF=ATcT C} Max Lst Sq Error Cp @ 250 K 0.04%. C8H18(L),n-octan P10/84C 8.H 18. 0. 0.C 216.370 400.000 C 114.22852 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 9.37687938E+01-8.58272117E-01 3.94831328E-03 3 -7.58573055E-06 5.41151011E-09-4.23546607E+04-3.54100158E+02-3.00991880E+04 4 111-65-9 C8H18 NORMAL OCTANE TRC 4/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS HF298=-208.75 kJ HF0=-161.89 {HF298=-208.22+/-0.8 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 200 K 0.73%. C8H18,n-octane P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 C 114.22852 1 2.09430708E+01 4.41691018E-02-1.53261633E-05 2.30544803E-09-1.29765727E-13 2 -3.55755088E+04-8.10637726E+01 1.25245480E+01-1.01018826E-02 2.21992610E-04 3 -2.84863722E-07 1.12410138E-10-2.98434398E+04-1.97109989E+01-2.51067110E+04 4 540-84-1 C8H18 liquid ISOOCTANE DATA TAKEN FROM TRC 10/82 HF298=-61.941 kcal {HF298=-258.8+/-1.46 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 220 K 0.03%. C8H18(L) isooct L10/82C 8.H 18. 0. 0.C 165.790 380.000 C 114.22852 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 1.75199280E+01 1.57483711E-02 7.35946809E-05 3 -6.10398277E-10 4.70619213E-13-3.77423257E+04-6.83211023E+01-3.11696059E+04 4 540-84-1 C8H18 2,2,4 TRIMETHYLPENTANE TRC 4/85 DATA EXTRAPOLATED THROUGH WILHOIT'S POLYNOMIALS HF298=-224.01 kJ HF0=-171.54 kJ {HF298=-223.63+/-1.5 kJ REF=ATcT A} MAX LST SQ ERROR Cp @ 6000K 0.30% . HF298=-53.54 KCAL C8H18,isooctane P 4/85C 8.H 18. 0. 0.G 200.000 6000.000 C 114.22852 1 1.76160941E+01 5.13323108E-02-1.65307266E-05 2.43232275E-09-1.35572757E-13 2 -3.63461118E+04-6.86446285E+01 8.15741071E-01 7.32647307E-02 1.78301503E-05 3 -6.93592790E-08 3.21630852E-11-3.04774255E+04 2.41511097E+01-2.69420567E+04 4 560-21-4 C8H18 2,3,3 TriMethylPentane SIGMA=1 STATWT=1 IA=30.3766 IB=60.4752 IC=69.5742 [Ir(CH3)=0.52443 ROSYM=3 V(3)=1000. cm-1]x5 Nu=3132,3125(2), 3119.5(2),3112(2),3107.5(2),3100,3074,3051,3048,3044,3040.7(2),3025,3000,1537, 1520,1510,1503,1500(2),1494,1444(2),1427.5,1416(2),1378,1375,1357,1328,1261, 1237,1223,1184,1132,1116,1071,1034,1025.5,1003,968,945,938,928,909,812,789,689, 541.5,467,442,382,378,361,340,303,286,256,239,[229,201.6,197,87.54,52.1 int rot] REF=Burcat B3LYP/6-31G(d) HF298=-216.4+/-1.4 kJ REF=Prosen Rossini J Res NBS (1945),263 {HF298=-215.1+/-1.4 kJ REF=Lias et al JPCRD 17, Suppl 1; HF298=-217.99 kJ REF=Scott Buletin 666 Bureau of Mines 1974} HF298(liq)=-253.7 +/-1.4 kJ REF=Prosen Rossini ibid. Max Lst Sq Error Cp @ 1300 K 0.58%. C8H18 2,3,3-TMP T 4/16C 8.H 18. 0. 0.G 200.000 6000.000 B 114.22852 1 1.75328764E+01 4.88966097E-02-1.73500365E-05 2.77708069E-09-1.65235748E-13 2 -3.52326288E+04-7.01265512E+01 3.50706063E+00 5.85403671E-02 3.90542461E-05 3 -8.84765372E-08 3.90661579E-11-2.98629936E+04 9.52447730E+00-2.60267893E+04 4 111-87-5 C8H18O 1-Octanol C8H17OH SIGMA=1 STATWT=1 IA=8.5581 IB=247.0174 IC=251.4231 Ir(OH)=0.14246 ROSYM=1 V(3)=280. Ir(CH3)=0.5214 ROSYM=3 V(3)=320. cm-1 Ir(C2H5)=4.3936 ROSYM=1 V(3)=1100. Ir(C3H7)=5.325 ROSYM=1 V(3)=1380. cm-1 Nu=3752,3108(2),3089,3073,3061,3045(2),3041,3036,3032.5,3029,3023,3013.5(3), 2999,2975,1560,1546,1540,1532,1529,1524,1520,1515.8(2),1481,1441,1428,1425,1401, 1359(2),1353,1343,1333,1316.3(2),1276(2),1233.6(2)1205,1145,1089,1073.5(2),1058, 1048.5(2),1011,994,971,904,888,818,771,747,741,516,455,416,297,287,246,242,167, 164,161,122,[103,69,63,45 INT ROT] REF=Burcat B3LYP/6-31G(d) HF298=356.+/-5 kJ REF=Webbook NIST 2015 aver. of 6 data Max Lst Sq Error Cp @ 200 K 0.67% C8H18O 1-Octanol T 3/15C 8.H 18.O 1. 0.G 200.000 6000.000 B 130.22792 1 1.78229840E+01 5.23571076E-02-1.88419819E-05 3.03934796E-09-1.81697771E-13 2 -5.27757373E+04-6.51603863E+01 1.16969177E+01-1.11898123E-02 2.28955060E-04 3 -2.87685836E-07 1.12419430E-10-4.73141548E+04-1.44365080E+01-4.28167144E+04 4 118-85-4 C8H18O2 Di-tert-butyl peroxide (CH3)3C-OO-C(CH3)3 SIGMA=4 STATWT=1 Generated from Cp table in Webbook 2006 to 1000 K Extrapolated with Wilhoit's polynomials. REF=Diogo, Minas de Piedad J. Chem Therodyn 27,(1995),597. HF298=-343. kJ REF=Islam 1980 as quoted in Webbook 2006. {HF298=-82.3 kcal REF=Pedley Rylance 1977 HF298(liq)=-380.8+/-2 kJ REF=Diogo, Minas de Piedad J. Chem Therodyn 27, (1995),597.} Max Lst Sq Error Cp @ 1000-1100 K ***1.97%*** (CH3)3COOC(CH3) T 4/06C 8.H 18.O 2. 0.G 200.000 6000.000 D 146.22732 1 3.38615266E+01 4.28687112E-02-1.96123490E-05 3.52520057E-09-2.21764258E-13 2 -5.87727721E+04-1.58845788E+02 1.93764640E+00 9.22208906E-02-3.42860047E-05 3 -9.46403900E-10 3.24876934E-13-4.56251902E+04 2.10150865E+01-4.12531827E+04 4 78-00-2 C8H20Pb (C2H5)4Pb TetraEthylLead SIGMA=4 STATWT=1 IA=82.930649 IB=93.663540 IC=111.831153 (IR(CH3)=0.52328 ROSYM=3 V(3)=1077 cm-1)x4 NU=88.8,95.1,104,109.5 161,219,220,241,269.5,291,303,313,435,470,475,478,495,736,747.5,750,762,930,932, 934,940,993,994,997,1005,1125,1126(2),1128,1140,1142,1143.6(2),1194,1204,1208(2) 136(2),1370(2),1403,1405(2),1407(2),1410(2),1427,1433(2),1434,1469,3014(2), 3016.5(2),3040,3061,3064(2),3066,3068(2),3077,3081(2),3084(2),3155,3166,3168, 3175 HF298=109.6+/-5.1 kJ HF0=170.6 kJ HF298(liquid)=53.0+/-5 kJ REF=Webbook 2003 Max lst Sq Error Cp @ 6000 K 0.52% PB(C2H5)4 T 3/04C 8.H 20.PB 1. 0.G 200.000 6000.000 C 323.44440 1 2.44253155E+01 5.09078905E-02-1.79998968E-05 2.87408342E-09-1.70711773E-13 2 1.56186130E+03-1.01161029E+02 6.60546263E+00 6.31142954E-02 6.45009397E-05 3 -1.35534500E-07 6.13504836E-11 8.07613982E+03-7.66773249E-01 1.31817750E+04 4 129066-02-0 C9 linear biradical Singlet Sigma+ SIGMA=2 STATWT=1 B0=0.0143214 Nu=2276, 1970,1958,484,2080,2014,1601,895,642(2),303(2).129(2),744(2),519(2),225(2),51(2) REF=Van-Orden & Saykally Chem. Rev. 98,(1998),2313 HF0=371.29 kcal REF=Karton Tarnopolsky & Martin Molecular Phys 107,(2009),977 Max Lst Sq Error Cp @ 1300 K 0.51% C9 linear biradi T03/09C 9. 0. 0. 0.G 200.000 6000.000 B 108.09630 1 1.54084252E+01 9.71207573E-03-3.66424588E-06 6.10785941E-10-3.73745499E-14 2 1.82980460E+05-4.92743838E+01 3.10628240E+00 6.31968651E-02-1.05721053E-04 3 9.44171385E-08-3.29695670E-11 1.85693994E+05 1.02136857E+01 1.88666016E+05 4 123246-23-1 C9H linear Radical SIGMA=1 STATWT=2 IB=204. Nu=3321,2232,2191,2125,2052, 1336,1133,810,420,625(2),537(2),497(2),430(2),333(2),229(2),128(2),49(2) HF298=1310+/-35. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53. Max Lst Sq Error Cp @ 1300 K 0.43%. C9H T11/07C 9.H 1. 0. 0.G 200.000 6000.000 C 109.10424 1 1.76322675E+01 1.00492413E-02-3.70215405E-06 6.07864783E-10-3.68217177E-14 2 1.51245182E+05-5.91873186E+01 1.22881187E+00 8.92842339E-02-1.61989444E-04 3 1.46937502E-07-5.09107055E-11 1.54385939E+05 1.79743161E+01 1.57555887E+05 4 148549-29-5 C9H4 C(CCH)4 TetraEthynylMetane SIGMA=12 STATWT=1 IA=56.117673 IB=56.133721 IC=56.207786 Nu= 3150,3148(3),2245,2230(3),1248(3),961(2),959(3),954(3),715, 647(3),627(2),481(3),254(3),188(2) REF=Burcat PM3 calc. HF298=218.4 kcal REF=NIST 94 est Max Lst Sq Error Cp @ 6000 K 0.48% C9H4 C(CCH)4 T08/02C 9.H 4. 0. 0.G 200.000 6000.000 B 112.12806 1 1.64605249E+01 1.85278175E-02-6.71826859E-06 1.09151934E-09-6.56382337E-14 2 1.02991510E+05-6.20998849E+01-1.53821821E+00 7.49142471E-02-7.09672930E-05 3 2.98881245E-08-3.00090544E-12 1.07601282E+05 2.91040591E+01 1.09902520E+05 4 71551-80-9 C9H7 1-INDENYL RADICAL STATWT=2 SIGMA=1 IA=21.31 IB=51.988 IC=73.298 NU=3053, 3038,3029,3019,3008,2998,2992,1534,1508,1433,1422,1403,1325,1298,1249,1164,1150, 1128,1105,1046,1022,966,937,921,888,852,831,821,804,730,710,691,681,634,562,508, 507,490,383,367,222,184.9 HF298=68.26+/-5.22 KCAL REF=C. MELIUS DATABASE BAC/MP26 #205 AA0K {HF298=103. kcal est Cramer & Thompson JPC 105(10),(2001), 2091} Max Lst Sq Error Cp @ 200 K 0.88 %. C9H7 INDENYL R T 9/96C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1 1.85549761E+01 2.50350502E-02-9.14573755E-06 1.49348099E-09-9.01328268E-14 2 2.57211482E+04-7.63004782E+01-2.66986010E+00 6.21770959E-02 1.50674040E-05 3 -7.96461960E-08 4.09191931E-11 3.23869684E+04 3.78611069E+01 3.43495696E+04 4 335066-41-6 C9H7 1-H-3-Indenyl Radical SIGMA=1 STATWT=2 IA=21.2125 IB=53.0070 IC=73.6993 Nu=3245,3211,3201,3188,3177,3064,3033,1662,1639,1614,1505,1494,1464, 1380,1331,1276,1243,1211,1186,1168.5,1143,1102,1050,981,954,945,930,875,869, 830.5,771,734.5,729,709,594,566,545,426,399,393,214,197 REF=Burcat B3LYP/ 6-31g(d) HF298=102.946 kcal est REF=MOPAC 2000 PM3 Max Lst Sq Error Cp @ 200 K 0.89% C9H7 3-Indenyl T 1/14C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1 1.63331607E+01 2.68097119E-02-9.73813337E-06 1.58439218E-09-9.53830946E-14 2 4.37816331E+04-6.46613637E+01-2.25200551E-01 3.84747847E-02 6.48601312E-05 3 -1.22871935E-07 5.46559677E-11 4.98051813E+04 2.85531430E+01 5.18041429E+04 4 335066-38-1 C9H7 1-H-7-Indenyl Radical SIGMA=1 STATWT=2 IA=21.2125 IB=53.0070 IC=73.6993 Nu=3245,3211,3201,3188,3177,3064,3033,1662,1639,1614,1505,1494,1464, 1380,1331,1276,1243,1211,1186,1168.5,1143,1102,1050,981,954,945,930,875,869, 830.5,771,734.5,729,709,594,566,545,426,399,393,214,197 REF=Burcat B3LYP/ 6-31g(d) HF298=100.5 kcal est REF=Cramer & Thompson JPC A 105(10),(2001),2091 Max Lst Sq Error Cp @ 200 K 0.89% C9H7 7-Indenyl T12/13C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1 1.63331607E+01 2.68097119E-02-9.73813337E-06 1.58439218E-09-9.53830946E-14 2 4.25507651E+04-6.46613654E+01-2.25200551E-01 3.84747847E-02 6.48601312E-05 3 -1.22871935E-07 5.46559677E-11 4.85743133E+04 2.85531413E+01 5.05732749E+04 4 84182-82-1 C9H7+ AllenylBenzene cation C6H5CH=C=CH*+ SIGMA=1 STATWT=1 IA=18.0343 IB=81.2743 IC=99.3087 Nu=3452.5,3241,3237.3,3226,3219,3215,3169,2190,1658, 1593,1564,1504.5,1477,1414,1372,1275,1219,1209,1139,1091,1045,1035,1010,1007, 1000,961,845,835,791,775,665,653,635,612.5,465,433,425,362,326,308,129,90.68 HF298=1128.8+/-8 kJ REF=Burcat G3B3 thermal electron conv. {HF298=230 kcal assumed stationary electron conv. REF=Eraslan & Brown C&F 74,(1988),19 estimate} Max Lst Sq Error Cp @ 1300 K 0.57%. C9H7+ C6H5CH=C=CH T 1/12C 9.H 7.E -1. 0.G 298.150 6000.000 B 115.15133 1 1.67696221E+01 2.60156112E-02-9.35729462E-06 1.51253270E-09-9.06471507E-14 2 1.27962024E+05-6.37545665E+01-3.48660789E+00 7.96160817E-02-5.51520701E-05 3 1.08099885E-08 3.06243205E-12 1.33727964E+05 4.15800088E+01 1.35762661E+05 4 855227-24-6 C9H7 1-Ethynyl-2-Methyl*-Benzene Radical SIGMA=1 STATWT=2 IA=27.8618 IB=56.3303 IC=84.1920 Ir(-CH2*)=0.2881 ROSYM=2 V(3)=1200. cm-1 Nu=3494, 3283,3217,3205,3196,3186,3182,2204,1618,1572,1520,1493,1466,1341,1315,1287,1207, 1183,1146,1062,985,977,945,872,863,779,757,732,722,630,591,582,544(2),502,474, 461,375.5,360,214,157 REF=Burcat B3LYP/6-31G(d) HF298=103.6 kcal REF=NIST 94 Max Lst Sq Error Cp @ 6000 K 0.48%. C9H7 o-Benzene- T12/13C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1 1.83189216E+01 2.40082783E-02-8.59269960E-06 1.38436547E-09-8.27767863E-14 2 4.40324530E+04-7.17227733E+01-3.13898855E+00 8.22269508E-02-5.46017803E-05 3 9.30258680E-10 9.61964834E-12 4.98904287E+04 3.90148491E+01 5.21332466E+04 4 N/A C9H7 1-Ethynyl-4-Methyl*-Benzene Radical p-CH2*-C6H4-CCH SIGMA=2 STATWT=2 IA=15.2407 IB=82.7231 IC=97.9638 Ir(-CH2*)=0.283 ROSYM=2 V(3)=3880. cm-1 Nu=3494,3267,3213,3211,3188.2(2),3175,2196,1612,1545,1531,1517,1473,1350,1317, 1313,1247,1178,1154,1017,987,971,960,844,841,829,754,717.5,714,651,624,557,534, 530.5,524,430,421,392,353.5,239,148 REF=Burcat B3LYP/6-31G(d) HF298=103.0 kcal estim REF=NIST 94 Max Lst Sq Error Cp @ 6000 K 0.55%. C9H7 p-Methyle T 1/14C 9.H 7. 0. 0.G 200.000 6000.000 B 115.15188 1 1.78361306E+01 2.54169484E-02-9.29810413E-06 1.51769510E-09-9.15073320E-14 2 4.37163803E+04-7.07594961E+01-3.30996913E+00 7.98342764E-02-4.69783268E-05 3 -5.65242643E-09 1.14876086E-11 4.96905975E+04 3.92306310E+01 5.18313166E+04 4 91-22-5 C9H7N Quinoline BENZO[B]PYRIDINE 1-BEZAZINE SIGMA=1 IAIBIC=159000.4 E-117 NU=3074,3062,3048,3035,3017,3006,2980,1619,1595,1568,1500,1469,1431,1391,1370, 1312,1253,1216,1189,1140,1117,1093,1032,1012,976,968,952,938,903,864,802,785(2), 759,733,627,611,521,505,476,467,389,377,181,168. HF298=200.52+/-1.36 kJ REF= Das et al JPCRD 22 (1993),659 Max Lst Sq Error Cp @ 200 K 0.88% C9H7N QUINOLINE T 5/99C 9.H 7.N 1. 0.G 200.000 6000.000 B 129.15862 1 1.85755750E+01 2.79425650E-02-1.02522932E-05 1.67898241E-09-1.01528223E-13 2 1.51294620E+04-7.75919222E+01-1.13617529E+00 4.84964316E-02 5.58565955E-05 3 -1.20326645E-07 5.49530942E-11 2.20184652E+04 3.18686011E+01 2.41168752E+04 4 119-65-3 C9H7N ISO-QUINOLINE BENZO[C]PYRIDINE 2-BENZAZINE SIGMA=1 IAIBIC=160900.4 E-117 NU=3089,3060,3055(2),3025,3008,2990,1627,1587,1552,1497,1460,1432,1381,1377, 1315,1273,1255,1179,1140,1118,1095,1034,1013,985,970,959,942,930,831,823,800, 778,765,740,637,610,522,504,479,460,375,354,180,169. HF298=204.61+/-1.33 kJ REF= Das et al JPCRD 22 (1993),659 Max Lst Sq Error Cp @ 200 K 0.88% C9H7N ISOQUINOLI T 5/99C 9.H 7.N 1. 0.G 200.000 6000.000 B 129.15862 1 1.85146411E+01 2.79810705E-02-1.02625548E-05 1.68026025E-09-1.01589164E-13 2 1.56389099E+04-7.71926472E+01-8.22485356E-01 4.62854760E-02 6.07470671E-05 3 -1.24938487E-07 5.65402573E-11 2.24802772E+04 3.06200613E+01 2.46087863E+04 4 95-13-6 C9H8 INDENE SIGMA=1 IA=21.885 IB=52.67 IC=74.043 NU=3044,3022,3019,3007, 2996,2989,2882,2857,1627,1610,1580,1462,1452,1428,1347,1302,1233,1211,1174,1142, 1135,1100,1095,1054,999,992,974,954,937,910,874,832,802,776,724,706,697,576,544, 516,420,385.5,368.6,205.1,189.9 HF298=39.23 kcal REF=C. MELIUS DATABASE BAC/MP26 #206 AA0J Max Lst Sq Error Cp @ 200 K ***1.01%*** C9H8 INDENE T 9/96C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1 1.73186757E+01 2.89827586E-02-1.06050551E-05 1.73345448E-09-1.04679146E-13 2 1.11514275E+04-7.15553836E+01-6.81899560E-01 4.16587045E-02 7.07413209E-05 3 -1.34308856E-07 5.99158843E-11 1.77050360E+04 2.97813474E+01 1.97411898E+04 4 766-47-2 C9H8 o-Ethynyl-Toluene o-HCC-C6H4-CH3 SIGMA=1 STATWT=1 IA=29.1906 IB=56.6689 IC=85.3426 Ir(CH3)=0.5214 ROSYM=3 V(3)=720. cm-1 Nu=3495,3215,3204,3192, 3180,3131,3102,3049,2220,1659,1634,1532.5,1520,1509.5,1485.5,1446,1341,1313, 1246,1215,1196,1137,1076(2),1019,986,948,884.5,832.5,776,735.5(2),629,591,586, 551,546,470,459,386,341,218,147,133 REF=Burcat B3LYP/6-31G(d) HF298=66.94+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 1300 K 0.53%. C9H8 o-Me-C6H4CCH T12/13C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1 1.70439494E+01 2.79118111E-02-1.00164088E-05 1.61635037E-09-9.67482272E-14 2 2.57719338E+04-6.49557513E+01 5.70662886E-01 5.86837586E-02-2.83643892E-06 3 -4.32796557E-08 2.33206270E-11 3.10064497E+04 2.35867396E+01 3.36853236E+04 4 776-82-5 C9H8 m-Ethynyl-Toluene m-HCC-C6H4-CH3 SIGMA=1 STATWT=1 IA=25.4940 IB=70.6829 IC=95.6560 Ir(CH3)=0.5214 ROSYM=3 V(3)=120. cm-1 Nu=3495,3217,3198(2),3178, 3128,3097,3045,2225,1661,1635,1538,1522,1515,1461.5,1442,1359,1326,1277,1206, 1186,1127,1076,1028.5,1015,979,925(2),900,804,727,708,625,602,554,546,529.5,472, 457,383,334,213,142(2) REF=Burcat B3LYP/6-31G(d) HF298=65.80+/-4. kcal REF=Green RMG 2013. Max Lst Sq Error Cp @ 1300 K 0.54%. C9H8 m-MeC6H4-CCH T12/13C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1 1.66949229E+01 2.82656379E-02-1.01539901E-05 1.63971759E-09-9.81960257E-14 2 2.52271970E+04-6.33137449E+01 9.55204593E-01 5.12503849E-02 1.86276561E-05 3 -6.66585750E-08 3.21734217E-11 3.05009094E+04 2.27350007E+01 3.31116566E+04 4 776-97-2 C9H8 p-Ethynyl-Toluene p-HCC-C6H4-CH3 SIGMA=2 STATWT=1 IA=15.3501 IB=84.6767 IC=99.4775 Ir(CH3)=0.5214 ROSYM=3 V(3)=4.876 cm-1 Nu=3391,3033,3029,3017, 3015,2945,2899,2888,2327,1798,1745,1646,1520,1477,1389,1378,1368,1292,1242, 1225.5,1162,1136,1068,1052,1041,996,990,966,878,863,842,826,758,694,645, 565.5(2),440.5,428,413,378,372,257,176 HF298=65.94 kcal REF=MOPAC 2000 PM3 Kax Lst Sq Error Cp @ 200 & 1300 K 0.60%. C9H8 p-EthynylTo T10/13C 9.H 8. 0. 0.G 200.000 6000.000 C 116.15982 1 1.59046744E+01 2.95077360E-02-1.07237339E-05 1.74485543E-09-1.05032043E-13 2 2.53297602E+04-6.13426608E+01 5.48653960E-02 4.81350766E-02 3.21151112E-05 3 -8.17907953E-08 3.78142420E-11 3.08863418E+04 2.64625763E+01 3.31821069E+04 4 10147-11-2 C9H8 Benzene-1 Propyne C6H5-CH2-CCH DATA Estimated By NIST 94 Extrapolated to 1600-5000 K Using Wilhoit's polynomials. HF298=71.6 kcal Max Lst Sq Error Cp @ 700 & 1300 K 0.43% C9H8 Benzene-1- T11/13C 9.H 8. 0. 0.G 298.150 5000.000 F 116.15982 1 1.97457153E+01 2.19729092E-02-6.01578850E-06 9.38147848E-10-6.17364643E-14 2 2.70700948E+04-7.88104795E+01-2.37126295E+00 7.74094966E-02-5.20994016E-05 3 1.18265441E-08 1.81387117E-12 3.37327631E+04 3.74750453E+01 3.60303133E+04 4 673-32-5 C9H8 Benzene-2-Propyne C6H5-CC-CH3 SIGMA=2 STATWT=1 IA=15.2906 IB=102.3873 IC=117.1539 Ir(CH3)=0.5214 ROSYM=3 V(3)=50. cm-1 One Rotor Only. Nu=3216, 3212,3204,3192,3183,3098,3093,3035,2350,1660,1628,1543,1507(2),1489,1444,1364, 1328,1302,1211,1193,1109,1069,1066,1060,1017,994.3(2),966,926,856,773,717,706, 637,547,520,414,104,395,292,248,96.3,92.4 REF=Burcat B3LYP/6-31G(d) HF298=268.2+/-2.2 kJ REF=Davis, Allinger Rogers JOC 50,(1985),3601 Max Lst Sq Error Cp @ 200 & 6000 K 0.58% C9H8 Benzene-2- T11/13C 9.H 8. 0. 0.G 200.000 6000.000 B 116.15982 1 1.59744195E+01 2.90742571E-02-1.04822351E-05 1.69667569E-09-1.01767422E-13 2 2.44853169E+04-5.89975766E+01 2.75944439E+00 3.36837905E-02 6.22694652E-05 3 -1.10469793E-07 4.79184428E-11 2.95825337E+04 1.66866245E+01 3.22568618E+04 4 N/A C9H9 Indanyl Radical (on CyPropene central atom) SIGMA=2 STATWT=2 IA=23.4761 IB=54.4672 IC=76.9154 Nu=3228,3205,3191,3179,3174,2875(2),2972,2968,1667, 1643.5,1530,1508,1494,1489,1377,1363,1338,1319,1240,1235.5,1190.5,1187,1143, 1138,1116,1056,1040,981,959,933,927,921,875,844,818,757.5,713,594,535,509,431, 381,350,240.5,183,145 HF298=59.552+/-2. kcal REF=Burcat G3B3 {HF298=204.8 +/-8.4 kJ REF=Luo Handbook of Chem Bonding CRC 2007 Indane-1} Max Lst Sq Error Cp @ 200 K 0.91%. C9H9 Indanyl Rad T10/13C 9.H 9. 0. 0.G 200.000 6000.000 B 117.16776 1 1.68708224E+01 3.16446516E-02-1.14672062E-05 1.86251081E-09-1.11984493E-13 2 2.14224056E+04-6.84678470E+01 1.27199440E+00 3.13143402E-02 9.58910483E-05 3 -1.56969541E-07 6.72909519E-11 2.76277300E+04 2.20295064E+01 2.99675589E+04 4 496-11-7 C9H10 Indane SIGMA=1 STATWT=1 IA=23.7802 IB=56.2877 IC=77.8974 Nu=3204, 3191,3179,3174,3113,3084(2),3058,3021.7(2),1665.5,1643,1532(2),1512(2),1505.5, 1377,1359,1347,1319,1305,1256,1235,1211,1191,1186,1160.5,1109,1074,1055,1015, 981,937,922,914,878,872,843,770,755,721,626,593,524,512,430,379,260,186,146 REF=Burcat B3LYP/6-31G(d) HF298=60.9+/-2.1 kJ REF=Roux et al JPCRD 37,(2008), 1855 Max Lst Sq Error Cp @ 200 K 1.% C9H10 INDANE T 9/13C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1 1.59850273E+01 3.50555544E-02-1.26816673E-05 2.05738098E-09-1.23600182E-13 2 -1.23526726E+03-6.58488672E+01 1.63115517E+00 2.19743891E-02 1.27830734E-04 3 -1.90625421E-07 7.94818386E-11 5.07133339E+03 2.04553750E+01 7.32454468E+03 4 98-83-9 C9H10 ALFA-METHYLSTYRENE (BENZENE, 1-METHYLETHENYL-) SIGMA=1 STATWT=1 IA=23.4399 IB=70.2604 IC=90.7132 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. Cm-1 Ir(C6H5-)=10.50126 ROSYM=2 V(3)=1539 cm-1 Nu=3248,3214,3209,3201,3189, 3175(2),3132,3092,3042,1709.5,1662,1634,1547,1529,1512.5,1494,1466,1440,1370.5, 1347.5,1320.5,1222,1194,1147,1120.5,1085,1059,1035,1017,995,968,948,929.5,921, 858,799,749,723,699,635,564,536,491,418,391,358,237,208 REF=Burcat B3LYP/6- 31G(d) HF298=27.0 kcal REF=Rossini et al Thermo. Prop Hydrocarb Carnegie Press 1953 also STULL WESTRUM & SINKE & NIST 1994 {HF298=118.3+/-1.4 kJ REF=Guthrie Can J Chem 56,(1978),962} Max Lst Sq Error Cp @ 200 K 0.77% C9H10 Methyl styreT12/11C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1 1.75825294E+01 3.20546615E-02-1.15427053E-05 1.86671961E-09-1.11898527E-13 2 4.90133012E+03-6.91397157E+01 2.41269866E+00 3.23976571E-02 9.11363418E-05 3 -1.51062188E-07 6.49647975E-11 1.08902019E+04 1.86743725E+01 1.35868500E+04 4 300-57-2 C9H10 2-Propenyl Benzene C6H5-CH2-CH=CH2 SIGMA=1 STATWT=2 IA=19.8995 IB=86.4597 IC=101.6715 Ir(CH2=CH-)=3.28588 ROSYM=2 V(3)=700. cm-1 Ir(C6H5)=7.166 ROSYM=2 V(3)=525. cm-1 Nu=3235,3208,3197,3189,3180,3173,3158, 3149,3061.5,3026,1728.5,1664.5,1644,1546,1508,1499,1472,1376,1363,1339,1323, 1248,1221,1214,1192,1137,1109,1059,1037,1018.5,995,967.5,952,940,934,914,862, 835,758,716,669,636,538.5,498,418,400,330,275,147 REF=Burcat B3LYP/6-31G(d) HF298=32.6 kcal REF=NIST 94 {HF298=37.0+/-2. kcal REF=Chickos Liebman et al JCO 46,(1981),4294} Max Lst Sq Error Cp @ 200 K 0.71%. C9H10 PropenylBenzT10/13C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1 1.66464102E+01 3.32313398E-02-1.20397212E-05 1.94989704E-09-1.16896395E-13 2 8.02178295E+03-6.23533894E+01 3.44794580E+00 2.66742382E-02 9.83835920E-05 3 -1.53454700E-07 6.46199530E-11 1.35948063E+04 1.57811372E+01 1.64048633E+04 4 611-15-4 C9H10 1-Ethynyl-2-Methyl Benzene (2-Methyl-Styrene) SIGMA=1 STATWT=1 IA=33.5947 IB=54.7866 IC=87.1211 Ir(CH3)=0.5214 ROSYM=3 V(3)=~700. cm-1 Nu=3245,3207,3196,3184,3173,3168,3158,3126,3091.5,3036,1705,1658.5,1625,1530, 1512.5,1500,1485.5,1462,1429,1356,1334,1319,1249,1211,1191.5.1127,1089,1063, 1047,1034,1012,987,952,933,884.5,832,793,750(2),663,601,528,497,480,435,344.5, 257,225,161.5,153 REF=Burcat B3LYP/6-31G(d,p) {HF298=66.4 kcal REF=NIST 94 {HF298=66.94 kcal REF=Green RMG 2013; HF298=65.0 kcal REF=Liebmann 1988} Max Lst Sq Error Cp @ 200 & 6000 K 0.56%. C9H10 2-MeStyrene T11/13C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1 1.70142685E+01 3.33123226E-02-1.19644494E-05 1.93164844E-09-1.15655512E-13 2 2.49641437E+04-6.68703478E+01 2.37082224E+00 3.86312672E-02 6.77432382E-05 3 -1.21070857E-07 5.25036636E-11 3.06056509E+04 1.69562120E+01 3.34135866E+04 4 837-49-4 C9H10 Phenyl-Cyclopropane C6H5-C3H5 SIGMA=2 STATWT=1 IA=19.7951 IB=76.5517 IC=89.7008 Ir(cyC3H5)=~5.5 ROSYM=2 V(3)=980. cm-1 Nu=3233,3219,3208,3195, 3188,3176,3173,3159,3147,3144,1667,1641,1551,1535,1501,1497,1425,1371,1344,1261, 1219,1215,1210,1193,1139,1117,1082,1076,1067,1057,1016,990,963,939,929,899,855, 828,806,769,746,712,635,545,540,418,378,341,191,154,(60.9 int rot) REF=Burcat B3LYP/6-31G(d) HF298=150.7+/-1. kJ REF=Fuchs Hallman Perlman Can J Chem 60, (1982),1832 {HF298=150.4+/-08 kJ REF=Kozina et al Dokl Acad Nauk SSSR 138, (1961),843} Max Lst Sq Error Cp @ 200 K ***1.05%*** @ 6000 K 0.58%. C9H10 Phenyl-Cyc T12/14C 9.H 10. 0. 0.G 200.000 6000.000 B 118.17570 1 1.72201524E+01 3.31662575E-02-1.19872130E-05 1.94128903E-09-1.16426944E-13 2 9.40273095E+03-6.96977312E+01 1.30468883E+00 3.11643882E-02 1.06389572E-04 3 -1.73380620E-07 7.47460301E-11 1.57181867E+04 2.27808951E+01 1.81249406E+04 4 93-89-0 C9H10O2 Ethyl Benzoate C6H5-C(O)OC2H5 SIGMA=1 STATWT=1 IA=30.4536 IB=138.7632 IC=168.1673 Ir(CH3)=0.5214 ROSYM=3 V(3)=280. cm-1 Ir(C2H5)=7.166 ROSYM=1 IB=5.631 ROSYM=1 V(3)=700. cm-1 Ir(C6H5)=7.166 ROSYM=2 V(3)=1200. Nu=3233,3227,3208,3198,3186,3141,3132,3112,3074,3061,1797,1662,1642,1547,1541, 1527,1517,1498,1452,1416,1367,1351,1307,1304,1207,1193.5(2),1153,1144,1109,1058, 1047,1020,1009,985,956,902,869,865,821,810,722,699,690,633,499,456,417,393, 329.5,269,267,191.5,113.4 REF=Burcat B3LYP/6-31G(d) HF298=-306.57+/-0.97 kJ REF=Steele et al JCEngData 47(4),(2007),667 HF298(solid)=-365.23+/-0.94 kJ Max Lst Sq Error @ 200 & 6000 K 0.59%. C9H10O2 EtBenzoateT 1/15C 9.H 10.O 2. 0.G 200.000 6000.000 B 150.17450 1 2.03776136E+01 3.50166889E-02-1.27897997E-05 2.08478563E-09-1.25571111E-13 2 -4.66857080E+04-7.90316976E+01 4.91598830E+00 3.28996736E-02 9.69564416E-05 3 -1.56635946E-07 6.64275600E-11-4.03780987E+04 1.12859488E+01-3.68716858E+04 4 63-91-2 C9H11NO2 PhenylAlanin (amino acid) SIGMA=1 STATWT=1 IA=34.0136 IB=184.2375 IC=203.8331 Ir(OH)=0.1390 ROSYM=1 V(3)=272. cm-1 Ir(NH2)=0.2827 ROSYM=2 V(3)=700. cm-1 Ir(-COOH)=4.4058 ROSYM=1 V(3)=1000. cm-1 Ir(C6H5)=7.166 ROSYM=2 V(3)=1100. cm-1 REF=Burcat B3LYP/6-31G(d) NU=3586,3493,3449,3204, 3196,3183,3173,3157,3107,3050,3036,1856,1658,1643,1621,1527,1483,1478,1432,1400, 1363,1355,1343,1283,1237,1220,1213,1208,1183,1169,1114,1086,1054,1030,1014,1000, 968,938,927,904,876,864,851,795,768,748,726,632,619,564,531,487,443,419,381,337, 336,284,208,[110,90,60,46.3 intern rot] HF298=-76.9+/-1. kcal REF=Karton & Martin Theor Chem Acc 133,(2014),1483 Max Lst Sq Error Cp @ 200 K 0.61%. C9H11NO2 PhenylA T 2/15C 9.H 11.N 1.O 2.G 200.000 6000.000 B 165.18918 1 2.32390184E+01 3.69684146E-02-1.33772046E-05 2.16649784E-09-1.29904871E-13 2 -4.96335166E+04-9.53717305E+01 5.62794843E-01 6.68684299E-02 4.26741738E-05 3 -1.16347319E-07 5.51087423E-11-4.20103686E+04 2.90393119E+01-3.86973616E+04 4 20685-34-1 C9H12 TETRAVINYLMETHANE C(CH=CH2)4 SIGMA=12 IA=44.8365353 IB=57.16084 IC=66.20476 (IR=3.285879 ROSYM=2 V(2)=700. cm-1)x4 Nu=3146(2),3145(2),3133, 3120,3128,3127,3038,3037,3034,3032,1863,1858,1854,1844,1357,1353,1345,1324,1298, 1282,1273,1229,1203,1187,1153,1044,1036,1033,1029,1023,997,977,951,938,931,922, 920,784,688,662,656,622,538,505,439,408,329,296,270,257,191 REF=PM3 HF298=59.9 kcal REF=NIST 94 est. Max Lst Sq Error Cp @ 6000 K 0.53% C9H12 C(CH=CH2)4 T08/02C 9.H 12. 0. 0.G 200.000 6000.000 B 120.19158 1 1.88286650E+01 3.55743637E-02-1.27780689E-05 2.04613458E-09-1.21481701E-13 2 2.14164881E+04-7.08074676E+01 3.71153693E+00 5.90790308E-02 1.07786196E-05 3 -5.99861274E-08 2.99665527E-11 2.64195117E+04 1.14903545E+01 3.01426783E+04 4 108-67-8 C9H12 1-3-5-Tri-Methyl-Benzene, also Mesitylene DATA 200-1500 K from Dreager J. Chem. Thermo. 17, (1985), 263-275. Extrapolated to 5000 K using Wilhoit's polynomials. HF298=-3.84 kcal REF=Stull,Westroom & Sinke 1969. {HF298=-3.8+/-.3 kcal REF=Pedley & Rylance 1977 HF298=-4.1 kcal REF=NIST 94 Max Lst Sq Error Cp @ 1000 K 0.68% C9H12 1-3-5-TMB T 8/00C 9.H 12. 0. 0.G 200.000 5000.000 C 120.19428 1 1.67073078E+01 3.98877329E-02-1.54373742E-05 2.77050130E-09-1.87953017E-13 2 -1.09906566E+04-6.54478472E+01 3.70645582E+00 3.04050008E-02 9.36818016E-05 3 -1.42836230E-07 5.85223220E-11-4.96186950E+03 1.31400088E+01-1.93235200E+03 4 95-63-6 C9H12 1-2-4-Tri-Methyl-Benzene, DATA 200-1500 K from Dreager J. Chem. Thermo. 17, (1985), 263-275. Extrapolated to 5000 K using Wilhoit's polynomials. HF298=-3.33 kcal REF=NIST Webbook 2000. Max Lst sq Error Cp @ 1000 K 0.66% C9H12 1-2-4-TMB T 8/00C 9.H 12. 0. 0.G 200.000 5000.000 C 120.19428 1 1.71329238E+01 3.94083582E-02-1.52208685E-05 2.72757795E-09-1.84838202E-13 2 -1.07469624E+04-6.62588105E+01 5.36104527E+00 2.74614342E-02 9.27107834E-05 3 -1.37606888E-07 5.56796764E-11-5.06812567E+03 5.85157015E+00-1.67571150E+03 4 103-65-1 C9H12 Propylbenzene C6H5-C3H7 SIGMA=1 STATWT=1 IA=19.2182 IB=99.0326 IC=110.6591 Ir(CH3)=0.52574 ROSYM=3 V(3)=340 cm-1 Ir(C2H5)=5.631 ROSYM=1 V3=~700. cm-1 Ir(C3H7)=~7. ROSYM=2 V(3)=950. cm-1 Nu=3204,3191,3182,3169, 3168,3112,3107,3080,3060,3040,3036,3028,1663,1640,1540,1524,1512,1508,1499.5 1495,1425,1394,1364,1360,1328.5,1321,1256,1231,1208,1186,1131,1114,1076,1057, 1045,1017,995.5,969,928,898,882,860,826,764,750,716.5,636,598,509,417,348,310, 280,235 REF=Burcat B3LYP/6-31G(d) HF298=7.82+/-0.84 kJ REF=Prosen Jhonson Rossini J Res NBS 36,(1946),455} Max Lst Sq Error Cp @ 200 K 0.73%. C9H12 Propyl-Ben T11/13C 9.H 12. 0. 0.G 200.000 6000.000 B 120.19158 1 1.66449787E+01 3.81057538E-02-1.38394219E-05 2.24729217E-09-1.34996691E-13 2 -7.78363103E+03-6.20210653E+01 4.67488498E+00 1.98939896E-02 1.25510547E-04 3 -1.81784442E-07 7.47286259E-11-2.12243596E+03 1.18301983E+01 9.40524457E+02 4 98-82-8 C9H12 Isopropyl-Benzene (Cumene) C6H5-CH(CH3)2 SIGMA=2 STATWT=1 IA=25.0995 IB=78.2506 IC=85.0767 [Ir(CH3)=0.52574 ROSYM=3 V(3)=~650. cm-1]x2 Ir(-CH(CH3)2)=~6.5 ROSYM=2. V(3)=~1450. cm-1 Nu=3204,3192,3184,3173,3169, 3119(2),3111.5,3105,3042,3037,3030,1661.5,1640,1541,1521,1516,1504,1501.5,1495, 1432,1411.5,1390,1361.5,1350,1319,1237,1210,1187,1177,1127,1113,1076,1053,1016, 996,971,965,934,923,900,859,779,752,716,635,567,550,463.5,417,319,306,265,232 REF=Burcat B3LYP/6-31G(d,p) HF298=3.9+/-1.1 kJ REF=Prosen Johnson Rossini JRes NBS 36,(1946),455 HF298(liq)=-41.2+/-1.1 kJ REF=Prosen Johnson Rossini ibid. Max Lst Sq Erroe Cp @ 200 K 0. C9H12 IsoPropBenz T11/13C 9.H 12. 0. 0.G 200.000 6000.000 B 120.19158 1 1.74504411E+01 3.72761329E-02-1.34434367E-05 2.17471023E-09-1.30341032E-13 2 -8.43040977E+03-6.95112803E+01 3.90268728E+00 2.93958318E-02 1.02606924E-04 3 -1.59371420E-07 6.67934836E-11-2.62419129E+03 1.10461622E+01 4.69059512E+02 4 3452-09-3 C9H16 1-Nonyne CH3(CH2)6CCH SIGMA=1 STATWT=1 IA=12.9192 IB=199.5916 IC=205.9561 Ir(CH3)=0.5214 ROSYM=3 V(3)=272. cm-1 Ir(C2H5)=5.6308 ROSYM=1 V(3)=700. cm-1 Ir(C3H7)=7.0 ROSYM=1 V(3)=720. cm-1 Ir(COOH)=4.4058 ROSYM=1 V(3)=1200. cm-1 Nu=3495,3111,3107,3093,3071,3066,3052,3047(2),3044,3041,3029, 3025,3019(2),3013,2240,1541,1538,1527(2),1522,1514(2),1505,1441,1425,1420,1403, 1365,1355,1342,1338,1332,1304,1283,1262,1212,1153,1145,1092,1056,1052,1038,1028, 992.5,946,932,855.3(2),779,750,736,611,597,557,477,379,358,294,267,248,216,136, 122,(105,72,64,38 internal rotation) REF=Burcat B3LYP/6-31G(d) HF298=63.+/-1. kJ REF=Steele et al. J Chem Eng Data 47(4),(2002),701 exper Max Lst Sq Error Cp @ 6000 K 0.62%. C9H16 1-Nonyne T12/14C 9.H 16. 0. 0.G 200.000 6000.000 B 124.22334 1 1.77518293E+01 4.70503615E-02-1.70156651E-05 2.75207660E-09-1.64784560E-13 2 -1.77530132E+03-6.17903317E+01 8.41050412E+00 2.09026811E-02 1.26700672E-04 3 -1.76374786E-07 7.07347464E-11 3.33622780E+03-9.89159841E-01 7.57711519E+03 4 N/A C9H17 1-NONENENE-4/5-YL Estimated using NIST-94. EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.38% HF298=88.4 KJ C9H17 1-nonenyl-4 T 3/00C 9.H 17. 0. 0.G 298.150 5000.000 D 125.23398 1 2.10867922E+01 4.61782938E-02-1.72507130E-05 3.02355150E-09-2.01567606E-13 2 3.27938951E+01-7.58751351E+01 4.36832491E+00 5.77776115E-02 4.89429265E-05 3 -1.04595584E-07 4.61873643E-11 6.51405343E+03 1.91916207E+01 1.06320156E+04 4 124-11-8 C9H18 1-NONENE Estimated using NIST-94. EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. HF298=-103.3 kJ MAX LST SQ ERROR CP @ 1500 K 0.36% C9H18 1-nonene T 3/00C 9.H 18. 0. 0.G 298.150 5000.000 D 126.24192 1 2.18154890E+01 4.80370115E-02-1.79392300E-05 3.14265715E-09-2.09387787E-13 2 -6.30911726E+04-8.29167013E+01 2.62429422E+00 7.18302704E-02 1.92494510E-05 3 -7.29310566E-08 3.39150762E-11-5.59992986E+04 2.40905648E+01-5.19822816E+04 4 112-05-0 C9H18O2 Pelargic (cis-n-Nonanoic) acid C8H17C(O)OH IA=60.5057 IB=211.1732 IC=253.6810 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(OH)=0.13901 ROSYM=1 V(3)=280 cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=1200. cm-1 estim Ir(C2H5)=5.6308 ROSYM=1 V(3)=2100 cm-1 estim Nu=3753,3129,3111,3106,3100,3073,3066,3060,3054, 3051,3048,3041,3037,3025,3021,3018,3015,3010,1847,1526,1522,1514(2),1505(2), 1501,1494,1489,1427,1417,1408,1394,1388,1384,1362,1343,1337,1332,1316,1303,1284, 1263,1232,1226,1195,1138,1111,1098,1075,1059,1042,1037,997,965,927,907,877,857, 809,785,748,743,727,624,588,475,434,396,357,316,256,246,125.2,116.2,107.4,75.23, 51.3 REF=Burcat B3LYP/6-31G(d) HF298=-137.1+/-3 kcal REF=Osmont et al IJCK 39,(2007),491 {HF298=-575.6+/-1. kJ REF=Adriaanse et al Rec Trav Chim Pays-Bas 84,(1965),393 HF298=-579.5+/-1 kJ REF=Lebedeva Russ JPC 38,(1964),1435; HF298=-577.7 kJ REF=NIST 94} HF298(liq)=-658.0+/-0.9 kJ REF=Adriaanse et al Rec Trav Chim Pays-Bas 84,(1965),393 Max Lst Sq Error Cp @ 200 K 0.66% C9H18O2 Nonanoic T 7/09C 9.H 18.O 2. 0.G 200.000 6000.000 B 158.23802 1 2.23619102E+01 5.39675519E-02-1.95044996E-05 3.15611076E-09-1.89116384E-13 2 -8.08047541E+04-8.71865275E+01 1.09574829E+01 3.29728203E-03 2.21445612E-04 3 -2.92211473E-07 1.16303054E-10-7.38384336E+04-8.87950160E+00-6.89910049E+04 4 17088-37-8 C9H18O6 TriAcetoneTriPeroxide (TATP) CyclonanoRing; 33,66,99-hexamethyl-1,4,7- cyclonanotriperoxane SIGMA=6 STATWT=1 IA=127.0692 IB=130.3637 IC=200.50556 [Ir(CH3)=0.5249 ROSYM=3 V(3)=760. cm-1]x6 REF=MOPAC 2000 PM3 NU=3008(5), 3001(7),2947(6),1460(3),1447,1438(8),1377(3),1369(2),1363,1274(2),1234,1204(2), 1180(3),1140(3),946(2),938(2),885(2),863,843,784(4),615,574(2),554(2),549(2), 467(2),438(3),401(3),369(2),329(2),301(2),243(7) REF=IR from Jubert et al J. Raman Spectro. 30,(1999),45 HF298=-94.52+/-5.3 kcal HF0=-79.23 kcal REF=MOPAC 2000 PM3 {HF298=-115.92 kcal REF=THERGAS no cyclonanoring correcti.} Max Lst Sq Error Cp @ 1300 K 0.55% C9H18O6 TATP A07/05C 9.H 18.O 6. 0.G 200.000 6000.000 D 222.23562 1 3.51589772E+01 5.25727977E-02-1.89375944E-05 3.06266814E-09-1.83566557E-13 2 -6.29813917E+04-1.61393100E+02-1.19327224E+00 1.68949753E-01-1.71505444E-04 3 1.01467377E-07-2.60451321E-11-5.33905344E+04 2.32901330E+01-4.75640393E+04 4 32757-65-6 N-C9H19 N-NONYL RADICAL TRC 10/83 DATA TO 3000 K EXTRAPOLATED TO 6000 K USING WILHOIT'S POLYNOMIALS. HF298=-23.2 kJ REF=NIST 94. {HF298=-37.03 kJ HF0=+10.23 kJ REF=TRC 10/83; HF298=-24.72 kJ REF=Greene RMG 2013} MAX LST SQ ERROR Cp @ 400 K 0.71%. C9H19 n-nonyl-1 T 3/16C 9.H 19. 0. 0.G 200.000 6000.000 C 127.24716 1 2.10144074E+01 5.18614087E-02-1.89951881E-05 3.11573120E-09-1.88328053E-13 2 -1.34174796E+04-7.60089150E+01 1.33309005E+01-2.35842565E-03 2.15713154E-04 3 -2.81625432E-07 1.11747834E-10-8.06211115E+03-1.91377854E+01-2.79030274E+03 4 111-84-2 C9H20 liq Nonane REF=I.Barin 1987 HF298liq=-275.475 kJ C9H20(L) B 1/00C 9.H 20. 0. 0.L 298.150 423.430 C 128.25780 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.41721095E+01 2.58204426E-04-6.96987194E-07 3 6.20423745E-10 0.00000000E+00-4.33267971E+04-1.47402676E+02-3.31318382E+04 4 111-84-2 N-C9H20 N-NONANE SIGMA=2 STATWT=1 IA=8.9910 IB=244.5782 IC=248.9068 [Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1]x2 [Ir(C2H5)=4.80 ROSYM=1 V(3)=1100 cm-1]x2 Ir(C4H9)=9.3 ROSYM=1 V(3)=270. cm-1 Nu=3110(2),3106(2),3076,3068, 3058,3047,3041(2),3035(2),3030.5(2),3028,3022,3014(2),3010.5(2),1545(2),1538, 1531,1529(2),1524,1518.5(2),1515(2),1441(2),1427(2),1416,1389,1358.5,1355,1350, 1346,1342,1322,1304,1285,1257,1245,1221,1162,1118,1077,1074,1067,1056,1041,1028, 1001,993,919,907,902,846,788,753,740.5(2),497,456,396,291,246.5(2),240,166, 160.2(2) REF=Burcat B3LYP/6-31G(d) HF298=-228.3 kJ REF=Good JCP 60,(1974), 3144 {HF298=-54.71 kcal Scott Bur of Mines Bull 666 1974} HF298(liq)=-274+/-1 kJ REF=Good, J Chem Eng Data 14,(1969),231 Max Lst Sq Error Cp @ 200 K 0.71%. C9H20 n-Nonane T12/14C 9.H 20. 0. 0.G 200.000 6000.000 B 128.25510 1 1.70759001E+01 5.78286054E-02-2.08777777E-05 3.37461855E-09-2.02015485E-13 2 -3.75571343E+04-6.13872337E+01 1.32780866E+01-2.28957001E-02 2.65866920E-04 3 -3.23971613E-07 1.24921637E-10-3.21669067E+04-1.99664136E+01-2.74580222E+04 4 143-08-8 C9H20O 1-Nonanol C9H19OH SIGMA=1 STATWT=1 IA=9.448 IB=337.9796 IC=342.7587 Ir(OH)=0.1397 ROSYM=1 V(3)=300. cm-1 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(-CH2OH)=3.9407 ROSYM=1 V(3)=320. cm-1 Ir(C2H5)=4.80 ROSYM=1 V(3)=1100. Nu=3751,3110,3106,3089,3075,3064,3052,3044,3040.5(2),3035,3032,3030,3025,3017, 3015,3011.3(2),2999,2975,1560.5,1546,1541,1534,1528(2),1521,1518,1515(2),1482, 1441,1427.5(2)1414,1383,1357(2),1344(2),1340,1330,1308,1304,1271,1266,1231(2), 1205,1147,1093,1074.2(2),1063(2),1055,1034,1003,994,990,915,904,846,793,759, 742(2),517,482,409,370,287,246.5(2),221,173,161,138,135,114 REF=Burcat B3LYP/ 6-31G(d) HF298=-377.+/-9 kJ REF=Webbook 2010 {HF298=-90.5 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.67%. C9H20O n-Nonanol T12/14C 9.H 20.O 1. 0.G 200.000 6000.000 144.25450 1 1.89067479E+01 5.94773848E-02-2.13939888E-05 3.44971260E-09-2.06179569E-13 2 -5.62122831E+04-7.02704410E+01 1.39171712E+01-2.11227366E-02 2.72970126E-04 3 -3.35059579E-07 1.29528695E-10-5.03636693E+04-2.19828904E+01-4.53424195E+04 4 115424-14-1 C10 singlet 1A'1 SIGMA=2 STATWT=1 B0=0.010309182 Nu=2198,2165,2077,2012, 1817,1506,1170,979.4,868,807,792,695,615,555.5,447,418,406,288,276.3,204,190, 114,109,43(2) REF=Elke Goos G3B3 HF0=345.01 kcal REF=Karton et al Mol. Phys 107,(2009),977 This value is probably a cyclo compound stabilized by the cyclic structure Linear value may be estimated as HF0=398.+/-3 kcal {HF0=410.74+/-2. kcal REF=Elke Goos G3B3} Max Lst Sq Error Cp @ 1300 K 0.50%. C10 singlet EG8/09C 10. 0. 0. 0.G 200.000 6000.000 B 120.10700 1 1.73240612E+01 1.08303206E-02-4.10373195E-06 6.85963833E-10-4.20557540E-14 2 1.68991455E+05-5.88951184E+01 3.73936044E+00 6.13318838E-02-8.66858463E-05 3 6.86839411E-08-2.23747811E-11 1.72319797E+05 8.65135288E+00 1.75520002E+05 4 115424-14-1 C10 linear triplet 3sigma-g SIGMA=2 STATWT=3 B0=0.010315683 Nu=2194,2160, 2066,1998,1806,1502,1169,882.4(2),808,725.6(2),570(2),423.5(2),419,285(2), 196.2(2),112.3(2),44.04(2) REF=Elke Goos G3B3 HF0=412.33 kcal REF=Karton et al Mol. Phys 107,(2009),977 for cyclo comp insignificantly close to linear C10 {HF0=414.945 kcal REF=Elke Goos G3B3 calc} Max Lst Sq Error Cp @ 1300 K 0.50% C10 linear triple EG8/09C 10. 0. 0. 0.G 200.000 6000.000 B 120.10700 1 1.74688451E+01 1.06944899E-02-4.05332490E-06 6.77655417E-10-4.15513750E-14 2 2.02849245E+05-5.85745377E+01 3.48550397E+00 6.40662120E-02-9.35341883E-05 3 7.56084959E-08-2.48799094E-11 2.06208641E+05 1.06203131E+01 2.09406688E+05 4 1146-65-2 C10D8 NAPHTHALENE-D8 SIGMA=4 IA=32.0228 IB=76.0297 IC=108.0525 NU=2272,2257, 1553,1386,1298,863,835,692,495,785,545,346,875,760,663,410,2302,2275,1604,1330, 1030,929,830,490,800,653,507,177,2286,2258,1545,1258,1050,889,715,328,2289,2258, 1439,1316,1082,880,825,593,791,628,404,163 HF298=118.05 kJ REF=CHEN, KUDCHADKER AND WILHOIT JPCRD8,(1979),527. MAX LST SQ ERROR CP @ 1300 K 0.67 %. C10D8 Naphthale T01/10C 10.D 8. 0. 0.G 200.000 6000.000 136.21982 1 2.37840115E+01 2.73530459E-02-1.03680184E-05 1.73355559E-09-1.06305353E-13 2 3.30628508E+03-1.07165777E+02-5.69104980E+00 9.94857392E-02-5.72683504E-05 3 -8.03441375E-09 1.39043640E-11 1.19883022E+04 4.75115283E+01 1.41980706E+04 4 134760-89-7 C10H linear radical SIGMA=1 STATWT=2 IB=280. Nu=3321,2235,2202,2147,2082, 2048,1275,1046,736,380,624(2),538(2),506(2),451(1),371(1),300(2),194(2),106(2), 40(2) HF298=1450+/-40 kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53 Max Lst Sq Error Cp @ 1300 K 0.44 %. C10H T11/07C 10.H 1. 0. 0.G 200.000 6000.000 C 121.11494 1 1.92577195E+01 1.13339379E-02-4.17792095E-06 6.86197110E-10-4.15740497E-14 2 1.67508253E+05-6.60561334E+01 1.12302433E+00 1.01126714E-01-1.87244217E-04 3 1.72295110E-07-6.02422725E-11 1.70906570E+05 1.88014779E+01 1.74393921E+05 4 32597-23-3 C10H2 Decapentayne SIGMA=2 STATWT=1 IB=286. Nu=3321(2),2234,2140,2042,1041, 377,2199,2065,1273,732,624(4),538(2),446(2),294(2),104(2),504(2),362(2),190(2), 39(2) HF298=1120+/-80 kJ REF=Dorofeeva & Gurvich Thermochim. Acta 178,(1991), 273 Max Lst Sq Error Cp @ 1300 K 0.42%. C10H2 T11/07C 10.H 2. 0. 0.G 200.000 6000.000 C 122.12288 1 2.01787996E+01 1.29490181E-02-4.70320293E-06 7.65049332E-10-4.60463930E-14 2 1.27450429E+05-7.25519527E+01-1.98080356E-01 1.14321283E-01-2.09917725E-04 3 1.90999806E-07-6.60616665E-11 1.31190452E+05 2.25338627E+01 1.34704270E+05 4 1335-88-2 C10H4Cl4 2,3,6,7-TetraChloroNaphthalene SIGMA=4 STATWT=1 IA=85.8298 IB=419.1085 IC=504.9382 Nu=3221(2),3218(2),1663,1621,1603,1517,1466,1418,1413, 1387,1307,1283,1258,1227,1149,1140,989,966,918,910,871,864,839,741,705,695,664, 661,622,553,527,488,436,428,387,368,309,295.5,272,216,204,193.8,150,138.6,68.5, 55.5 REF=Burcat B3LYP/6-31G(d) HF298=12.0 kcal REF=NIST 94 {HF298=50.1 kJ REF=Wang, Pillimg et al 2007 G3X/MP2; HF298=54.64 kJ REF=Burcat, Catoire's method IJCK 39,(2007),481; Energy & Fuels 21,(2007),2027} Max Lst Sq Error Cp @ 1300 K 0.49% C10H4Cl4 2,3,6,7 T04/07C 10.H 4.CL 4. 0.G 200.000 6000.000 B 265.94956 1 2.78270081E+01 2.25286031E-02-8.34817441E-06 1.37651044E-09-8.36423332E-14 2 -5.41395215E+03-1.16003852E+02 1.50484640E+00 8.89282436E-02-5.32063270E-05 3 -6.82030204E-09 1.28938440E-11 2.11481269E+03 2.13405342E+01 6.03859999E+03 4 312310-99-9 C10H6 Naphthyne SYMNO = 1 Ia = 25.100753 Ib = 67.174194 Ic = 92.274938 Nu = 3134,3133,3123,3110,3099,3095,1994,1610,1533,1410,1442,1401,1363,1326, 1286,1212,1203,1154,1127,1089,1082,1020,949,916,890,844,842,780,767,734,701, 677,562,544,499,489,407,398,384,359,196,165. REF = Curran Et al JPCRD 29, (2000),463 Hf(298)= 119.7 kcal/mole REF = Wang & Frenklach J. Phys. Chem. 98, (1994),11465. Max Lst Sq Error Cp @ 200 K 0.62% C10H6 Naphtyne T 7/98C 10.H 6. 0. 0.G 200.000 6000.000 B 126.15764 1 1.87728941E+01 2.48768793E-02-9.09940935E-06 1.48730676E-09-8.98228135E-14 2 5.15727443E+04-7.68608875E+01-1.50617131E+00 6.03325879E-02 1.09063952E-05 3 -6.91994009E-08 3.54144371E-11 5.80261788E+04 3.24494940E+01 6.02350349E+04 4 1785-61-1 C10H6 1,3-diethynylBenzene 1,3-C6H4(CCH)2 SIGMA=2 STATWT=1 IA=31.252 IB=92.9373 IC=124.1894 Nu=115,126,162,186,368,388,465,469,500,505,561,572,576, 629.5(2),646,702,718,812,916,921,925,983,1014,1122,1175,1205,1273,1313.5,1355, 1446,1525,1623,1649,2227.6(2),3197,3216,3223,3228,3494.3(2) HF298=131.96+/-2. kcal REF=Elke Goos G3B3 Max Lst Sq Error Cp @ 1300 K 0.47%. C10H6 1,3 diethy T10/15C 10.H 6. 0. 0.G 200.000 6000.000 B 126.15464 1 1.94890277E+01 2.35101034E-02-8.43787249E-06 1.36207463E-09-8.15578305E-14 2 5.80245053E+04-7.66298995E+01-1.92263481E+00 8.57578670E-02-7.03095425E-05 3 2.10427011E-08 1.27338464E-12 6.37450309E+04 3.30657524E+01 6.64044712E+04 4 10237-50-0 [F&W notation A2-2] C10H7 beta- Naphtyl radical STATWT = 2 Ia = 25.3426871 Ib = 68.4922226 Ic = 93.8348672 Nu=3129,3119,3117,3107,3106,3094,3093,2623,1599,1548,1487, 1446,1418,1384,1350,1339,1234,1218,1167,1146,1139,1106,1028,1017,949,925,913, 898,857,830,775,760,753,742,705,609,588,508,490,489,444,386,347,181,166. REF = Curran Et al JPCRD 29,(2000),463 Hf298=94.7 kcal/mole REF = Wang & Frenklach J. Phys. Chem. 98,(1994),11465. {HF298=95.7+/-1.4 kcal REF=Reed & Kass J. Mass Spectrom. 35,(2000),534 calcd. by Luo CRC BDE 2005; HF298=92.61 kcal REF Ervin et al JPC A 105,(2001),10822} Max Lst Sq Error Cp @ 200 K 0.81%. C10H7 Naphtyl rad T 7/98C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16558 1 1.83535073E+01 2.77474314E-02-1.00885968E-05 1.64229575E-09-9.89002001E-14 2 3.89261241E+04-7.48978150E+01-1.89559772E+00 5.83077290E-02 2.79388931E-05 3 -9.14375172E-08 4.46422302E-11 4.55409775E+04 3.52453263E+01 4.76546183E+04 4 862559-22-6 or 182180-78-5 C10H7 1-phenyl-2-buta-1-ene-3-yne. C6H4*CH=CH-CCH SIGMA=1 STATWT=2 IA=15.7115 IB=138.4481 IC=154.1596 Ir=5.111853 ROSYM=1 V(3)=1003.8 estim Nu=3495,3210, 3198,3185,3183,3173,3157,2214,1683,1642,1587,1490,1464,1355,1340,1329,1264,1234, 1186,1131,1053,1036,999,987,977,936,881,865,848,750,693,631,628,618,565,542,496, 447,414,374,247,225.2,112,96.66 REF=Burcat B3LYP/6-31G(d) HF298=150.72 kcal REF=Thergas Max Lst Sq Error Cp @ 6000 K 0.51%. C10H7 C6H4*-CH=C T05/06C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16258 1 1.94396980E+01 2.60076253E-02-9.44467622E-06 1.53367197E-09-9.21378427E-14 2 6.71739526E+04-7.38565069E+01 3.17609638E-01 6.44699051E-02-6.75477502E-06 3 -4.74898376E-08 2.69012791E-11 7.30254613E+04 2.80197850E+01 7.58448159E+04 4 N/A C10H7 phenyl-buta-1-ene-3-yne-4-yl C6H5-CH=CH-CC* SIGMA=1 STATWT=2 IA=16.3828 IB=133.1968 IC=149.7794 Ir=4.664397 ROSYM=1 V(3)=1003.8 cm-1 est Nu=3221,3215,3206,3197,3192,3188,3139,2005,1644,1620,1551,1534,1487,1375,1370, 1329,1301,1245,1213,1196,1118,1071,1051,1011,1006,975,957,932,895,864,847,771, 692,632,627,493,473,409,377,265,226,164.4,106.3,87.4 HF298=164.32 kcal REF=THERGAS {HF298=151.7 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.55% C10H7 C6H5CH=CHCH=T04/06C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16258 1 1.87722785E+01 2.68147298E-02-9.77387577E-06 1.59055724E-09-9.56887918E-14 2 7.41004379E+04-6.98900175E+01 3.37534999E+00 3.95365645E-02 5.24159566E-05 3 -1.05168524E-07 4.71486540E-11 7.96474067E+04 1.64267207E+01 8.26885625E+04 4 182180-76-3 C10H7 4-Ethenyl Phenyl-1-Vinyl Radical C6H4(C2H)C2H2* STATWT=2 Ia=36.8851 Ib=66.0711 Ic=102.9562 Ir(-CH=CH*)=2.73405 ROSYM=1 V(3)=1539. cm-1 Nu=3495,3259,3217,3206,3194,3181,3041,2210,1669,1652,1611,1528,1483,1351.5, 1320,1275,1231,1225,1197,1136,1073,986,952,919,898,848,804,774.5,769,722,648, 622,604,586,557,542.5,502,460,401,386,230,205.5,151.4,149 REF=Burcat G3B3 HF298=147.5 kcal/mole REF = Colomina et al, J. Chem. Thermo. 14,(1982),779. Max Lst Sq Error Cp @ 6000 K 0.48% C6H4(C2H)CH=CH* T05/12C 10.H 7. 0. 0.G 200.000 6000.000 B 127.16258 1 2.04426792E+01 2.50129660E-02-9.00495184E-06 1.45290488E-09-8.69170633E-14 2 6.52816584E+04-8.03889135E+01-9.54203636E-01 7.55438041E-02-2.99790148E-05 3 -2.70174891E-08 2.02235846E-11 7.14599747E+04 3.17842162E+01 7.42244582E+04 4 76279-71-5 C10H7I 1-IodoNaphthalene REF=NIST 94 Extrapolated 1000-5000 K using Wilhoit'S polynomials. HF298=234.+/-8.8 kJ REF=Smith Acta Chem Scand 10,(1956),884 Recalculated by Cox ^ Pilcher 1970 {HF298=55.2 kcal REF=NIST 94 HF298(liq)=162+/-6,3 kJ REF=Smith, ibid} Max Lst Sq Error Cp @ 1600 K 0.17%. C10H7I 1-Iodona T07/06C 10.H 7.I 1. 0.G 298.150 5000.000 F 254.06705 1 1.89060600E+01 3.27871081E-02-1.33178060E-05 2.46736780E-09-1.71269203E-13 2 1.91551449E+04-7.40257601E+01 4.93334468E+00 3.80082546E-02 6.07219596E-05 3 -1.12550445E-07 4.95583466E-11 2.46458951E+04 6.16017564E+00 2.81435707E+04 4 33490-95-8 C10H7O Naphtoxy radical STATWT = 2 Ia = 42.113955 Ib = 75.532463 Ic = 117.64642 NU=3134,3132,3124,3114,3110,3099,3098,1598,1555,1545,1511,1479, 1431,1419,1366,1353,1275,1234,1210,1151,1134,1116,1068,1044,1019,964,942,933, 866,865,855,787,767,747,706,701,639,563,524,516,458,453,445,401,279,225,167,120. REF = Curran et al, JPCRD 29,(2000),463 HF298= 27.6 kcal REF = NIST 1994 Max Lst Sq Error Cp @ 200 K 0.7% 1-C10H7O* Radical T 7/98C 10.H 7.O 1. 0.G 200.000 6000.000 143.16498 1 2.10591364E+01 2.82563070E-02-1.03328686E-05 1.68867034E-09-1.01974767E-13 2 4.09143507E+03-8.84963398E+01-1.15176448E+00 6.11354512E-02 3.20151083E-05 3 -9.94285290E-08 4.79990043E-11 1.14058756E+04 3.25584836E+01 1.38887800E+04 4 275-51-4 C10H8 AZULENE SIGMA=1 STATWT=1 A=0.095 B=0.042 C=0.029 NU=3244,3218,3188, 3159,3150,1650,1598,1507,1437,1314,1254,1092,969,916,831,682,413,997,883,798, 732,432,167,1007,981,937,787,747,611,575,324,172,3235,3180,3151,1661,1552,1505, 1445,1347,1334,1254,1198,1072,1041,750,499,337 REF=CCCBDB.NIST.gov 6/2013 G3B3/6-31G* HF298=308. kJ REF=Roth et al Angew Chem 95,(1983),1011 {HF298=66.9 kcal REF=STULL WESTRUM & SINKE 1969} MAX LST SQ ERROR Cp @ 6000 K 0.56 %. C10H8 AZULENE T 6/13C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17052 1 1.81549494E+01 3.04768832E-02-1.10453967E-05 1.79445523E-09-1.07921262E-13 2 2.80873231E+04-7.53802130E+01-4.21427480E-01 4.40246650E-02 7.10767994E-05 3 -1.36011813E-07 6.06047462E-11 3.48247774E+04 2.90892287E+01 3.70436743E+04 4 91-20-3 [F&W notation A2] C10H8 Naphthalene SIGMA = 4 Ia = 26.8532 Ib = 67.4189 Ic = 94.2721 Nu= 3092,3090,3065,3060(2),3058,3030,3027,1628,1595,1577,1509,1463,1443,1389, 1380,1361,1265,1242,1209,1168,1145,1144,1125,1025,1008,980,970,958,950,936, 877,876,841,782,778,761,725,617,581,512,506,472,466,386,359,191,176. REF = CHEN,KUDCHAKER & WILHOIT JPCRD 8,(1979),527. Hf(298)= 35.99 kcal REF = Colomina et al, J. Chem. Thermo. 14,(1982),779. {HF298=36.08 kcal REF=Stull Westrum & Sinke 1969 also RMG 2013} Max Lst Sq Error Cp @ 200 K 0.96% C10H8 Naphthalene T 7/98C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17352 1 1.86129884E+01 3.04494175E-02-1.11224825E-05 1.81615474E-09-1.09601281E-13 2 8.91578988E+03-8.00230396E+01-1.04919475E+00 4.62970781E-02 7.07591636E-05 3 -1.38408111E-07 6.20475407E-11 1.59848987E+04 3.02121626E+01 1.81107678E+04 4 13120-47-3 C10H8 2-phenyl-3-yn-but-1-ene (Benzene,(1-methylene-2-propynyl)-) CH2=C(Ph)CCH SIGMA=1 STATWT=1 IA=29.6485 IB=87.7309 IC=114.3980 Ir(C6H5)=4.959 ROSYM=2 V(3)=524.6 cm-1 Nu=3494,3273,3216,3210,3202,3191,3187,3182,2220,1670,1661,1634, 1544,1495,1451,1370,1349,1208.5,1219,1194,1135,1113,1058,1018,997,971,936,921.5, 919,860,794,743,734,706,651.5,634,631,612.5,575,484,422,417.5,402,301.5,258, 161.5,123 REF=Burcat B3LYP/6-31G(d) HF298=90.28+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 & 6000 K 0.53%. C10H8 CH2=C(Ph)CCHT12/13C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17052 1 1.91848586E+01 2.87589878E-02-1.03963128E-05 1.68318772E-09-1.00914415E-13 2 3.66312200E+04-7.52532599E+01-5.43667106E-02 6.40772669E-02 3.54450696E-06 3 -6.03800494E-08 3.19424492E-11 4.26715024E+04 2.80348160E+01 4.54304006E+04 4 91-12-3 C10H8 Penta Fulvalene C5H4=C5H4 SIGMA=4 STATWT=1 IA=19.9023 IB=96.2281 IC=116.1303 Nu=3266(2),3261,3258,3236.5(2),3225(2),1694,1632,1627,1551,1549, 1412,1399,1339,1336,1250,1135.5(2),1125,1119,1114,1035,1011,958,937,934,925,917, 906,838,819,805,791,781,724,719,667,614,578,522,445,400,246,159,120,101 HF298=89.489+/-2. kcal REF=Burcat G3B3 max Lst Sq Error Cp @ 200 K ***1.00%*** C10H8 PentaFulval T 7/14C 10.H 8. 0. 0.G 200.000 6000.000 B 128.17052 1 1.92175329E+01 2.92669226E-02-1.05499085E-05 1.70796833E-09-1.02475755E-13 2 3.58476932E+04-8.04839624E+01 9.97563082E-02 4.40385029E-02 7.50003535E-05 3 -1.44982463E-07 6.53838898E-11 4.26382603E+04 2.65554674E+01 4.50323562E+04 4 135-19-3 C10H7OH Naphtol Ia = 43.59471 Ib = 75.763548 Ic = 119.35822 Ir = 0.12236 ROSYM = 2 V(2) = 3.468 kcal NU = 3652,(3135),3067,2967,2923,2859,1946, 1905,1847,1828,1820,1718,1682,1634,1591,1520,1462,1404,1359,1277,1239,1189,1152, 1089,1081,1041,1014,(943,925,894),874,(848,819),790,766,(742),715,(704),583,570, 522,479,467,459,(453,411,286,255,220,170). REF = NIST Webbook 1997 Hf(298)= -7.36 kcal REF =Da Silva et al. J. Chem Thermo. 20,(1988),969 Max Lst Sq Error Cp @ 1300 K 0.63% NAPHTOL C10H8O I T 7/98C 10.H 8.O 1. 0.G 200.000 6000.000 B 144.17292 1 2.08930252E+01 3.10560066E-02-1.14407562E-05 1.87872866E-09-1.13823881E-13 2 -1.35886443E+04-8.88597101E+01-2.08768263E+00 7.68099506E-02-1.53593023E-05 3 -4.04657632E-08 2.33759779E-11-6.29056385E+03 3.43331051E+01-3.70367466E+03 4 12275-91-1 ? C10H9+ Protonated azulene cation SIGMA=1 STATWT=1 IA=29.8690 IB=69.4273 98.7817 Nu=3262,3244,3215,3207,3199,3191,3185.5,3065,3038.5,1657,1634,1616, 1582,1534,1498,1490,1431,1406,1371.1321,1287.5,1277,1233,1163,1162,1140,1069, 1064,1054.5,1014,987.6(2),971,955,903,894,840,803,747,725.5,687,673,577,500,423, 407,347,337,296,156,139 REF=Burcat B3LYP/6-31G(d) HF298=889. kJ thermal electron conv REF=Eraslan et al C&F 74,(1988),19 assumed stationary electron. Max Lst Sq Error Cp @ 1300 K 0.65%. C10H9+ protonat T01/12C 10.H 9.E -1. 0.G 298.150 6000.000 C 129.17791 1 1.76762290E+01 3.35488371E-02-1.21428913E-05 1.97092679E-09-1.18454146E-13 2 9.79668946E+04-7.27625078E+01-5.19885416E+00 8.15346866E-02-2.51749574E-05 3 -2.81977626E-08 1.79715350E-11 1.05117250E+05 4.93168847E+01 1.06921514E+05 4 862559-83-9 C10H9 2-Hydro-Naphthalene Radical STATWT = 2 Ia = 27.990458 Ib = 71.911452 Ic = 99.39347 NU= 3126,3110,3106,3095,3093,3090,3082,2851,2843,1636,1575,1528, 1473,1430,1416,1397,1375,1353,1319,1260,1218,1185,1150,1137,1135,1112,1029,1016, 949,928,900,899,891,886,831,764,761,734(2),678,667,594,525,491,484,445,390,344, 256,169,125. REF =Curran et al, JPCRD 29,(2000),463 Hf(298)= 54.86 kcal/mole REF = Marinov et al, Comb. Sci. Technol. 116-117,(1996), 211. Max Lst Sq Error Cp @ 200 K 0.87% C10H9 2-hydro Rad T 7/98C 10.H 9. 0. 0.G 200.000 6000.000 B 129.18146 1 1.96879334E+01 3.20520257E-02-1.16715110E-05 1.90182471E-09-1.14603906E-13 2 1.80099777E+04-8.29833882E+01-1.21356342E+00 5.48913745E-02 5.55281159E-05 3 -1.24860759E-07 5.75105005E-11 2.52575495E+04 3.28077928E+01 2.76064663E+04 4 126738-27-0 or 182180-84-3 C10H9 phenyl-butadienyl radical C6H5-CH=CH-CH=CH* SIGMA=1 STATWT=2 IA=17.2514 IB=140.1877 IC=157.4391 Ir(-CH=CH-CH=CH*)=7.03118 ROSYM=1 V(3)=1224. cm-1 est. Ir(-CH=CH*)=2.59427 ROSYM=1 V(3)524. cm-1 as in butadiene. Nu=3268, 3212,3204,3195,3186,3183,3176,3144,3040,1693,1661,1645,1631,1546,1497,1380,1372, 1343,1321,1253,1249,1218,1193,1162,1112,1060,1015,1013,991,964,927,889,859,852, 832(2),768,705,639,635,621,513,510,414,343,313,297,174.8,124.54 HF298=106.24 kcal REF=Thergas c(#1)&ch&ch&ch&ch&ch&1,1/ch//ch//ch//ch(.) {HF298=106.5 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.66% C10H9 fenylbutadieT05/06C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1 1.97227364E+01 3.05121625E-02-1.10537483E-05 1.79050874E-09-1.07387763E-13 2 4.42281159E+04-7.53736816E+01 2.29508183E+00 4.52323197E-02 5.98076375E-05 3 -1.21133405E-07 5.46626377E-11 5.04522033E+04 2.21435730E+01 5.34617386E+04 4 536738-49-5 C10H9 1-methyl-1-indenyl Radical SIGMA=1 STATWT=2 IA=32.0588 IB=66.8991 Ic=98.4347 Ir=0.549 ROSYM=3 V(3)=~760. cm-1 Nu=3227,3209,3198,3185,3173, 3168,3116,3055,3008,1633,1628,1504,1488,1476,1443,1438,1433,1387,1376,1312,1287, 1211,1186,1168,1102,1081,1036,1033,1019,987,952.950,895,876,863,794,765,756,733, 692,602,560,557,524,459,421,312,228,209,144 HF298=62.7 kcal REF=Lifshitz Dubnikova JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(cc-pVDZ) calc {HF298=60.264 kcal REF=MOPAC 2000 PM3} Max Lst Sq Error Cp @ 200 K 0.73%. C10H9 1-methyl A03/05C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1 1.90083931E+01 3.18459404E-02-1.15126596E-05 1.86706540E-09-1.12145139E-13 2 2.23250010E+04-7.80332683E+01 4.07035729E-01 4.80530672E-02 6.13610491E-05 3 -1.25042167E-07 5.63176095E-11 2.89729160E+04 2.60120139E+01 3.15516849E+04 4 N/A C10H9 7-methyl-1-indenyl Radical SIGMA=1 STATWT=2 IA=38.7666 IB=56.7866 IC=95.0325 Ir(CH3)=0.5214 ROSYM=3 V(3)=280. cm-1 Nu=3251,3234,3226,3204, 3187,3177,3126,3092,3042,1649,1619,1531,1518,1513,1488,1466,1440,1403,1384,1316, 1254,1225,1205,1191,1109,1089,1069,1042,1028,957,954,904.5,892,871,829,827,776, 745,726,657,576,571,544.5,500,494,456,268,260,207.5,170 REF=Burcat B3LYP/ 6-31G(d) HF298=62.64 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error @ 200 K 0.80%. C10H9 7-Me-1IndenyT 1/14C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1 1.85117250E+01 3.22522579E-02-1.16509462E-05 1.88860574E-09-1.13403375E-13 2 2.24059588E+04-7.51447730E+01 1.12520003E+00 3.99547394E-02 8.14423315E-05 3 -1.45223029E-07 6.35889967E-11 2.89475790E+04 2.38195774E+01 3.15214919E+04 4 536738-49-5 C10H9 1-Methenyl-Indene Radical SIGMA=1 STATWT=2 IA=31.7023 IB=66.6883 IC=93.8122 Ir=~0.2919 ROSYM=3 V(3)=~3880. cm-1 Nu=3255,3224,3197,3185,3174, 3167,3139,3102,1658,1642,1605,1488,1485,1432,1392,1342,1298,1284,1222,1198,1172, 1162,1128,1103,1074,1042,1003,996,964,957,947,889,867,809,778,756,745,727,614, 582,553,545,506,432,406,287,264,166,137 HF298=80.7+/-4-5 kcal REF=Lifshitz Dubnikova JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(cc-pVDZ) calc. Max Lst Sq Error Cp @ 200 K 0.85%. C10H9 1-methylen A03/05C 10.H 9. 0. 0.G 200.000 6000.000 B 129.17846 1 1.96314392E+01 3.20733859E-02-1.17484015E-05 1.91973968E-09-1.15848061E-13 2 3.10756124E+04-8.25158201E+01-1.20688639E+00 5.57000852E-02 5.32772173E-05 3 -1.23103519E-07 5.70934182E-11 3.82393435E+04 3.26628275E+01 4.06095849E+04 4 773148-91-7 C10H9 2-Methenyl-Indene SIGMA=1 STATWT=2 IA=22.8241 IB=84.2424 IC=101.8920 Ir=~0.2919 ROSYM=3 V(3)=~3880. cm-1 NU=3243,3205,3198,3186,3174,3167,3144, 3067,3144,3067,3031,1635,1614,1542,1501,1473,1424,1408,1393,1282,1215,1193,1179, 1160,1152,1113,1038,991,981,963,930,886,877,873,821,808,797,759,728,663,597(2), 546,488,469,448,427,278,269,199 HF298=63.7+/-4-5 kcal REF=Lifshitz Dubnikova JPC A 108,(2004),3430 DFT QCISD(T)//B3LYP/(cc-pVDZ) calc. Polynomial not calc. 447-53-0 C10H10 1,2-Dihydro-Naphthalene SIGMA = 1 Ia = 29.06046 Ib = 72.379179 Ic = 98.883363 Nu = 3123,3108,3106,3092,3087,3082,3007,3000,2930,2915,1644, 1606,1572,1480,1446,1440,1429,1388,1353,1328,1311,1268,1216,1201,1180,1154,1151, 1141,1105,1037,1014,998,945,936,919,902,879,851,795,773,738,732,682,672,574, 540,490,472,408,376,343,258,148,131. REF = Curran et al JPCRD 29,(2000),463. Hf(298)= 28. Kcal REF = Pedley & Rylance 1977 Max Lst Sq Error Cp @ 6000 K 0.59% 1-2-C10H10 T 7/98C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18940 1 1.92211178E+01 3.51247274E-02-1.27719042E-05 2.07903232E-09-1.25191968E-13 2 4.39595221E+03-8.19390283E+01-1.92135165E-01 4.50394780E-02 8.64482370E-05 3 -1.56640588E-07 6.88727900E-11 1.16587583E+04 2.82951960E+01 1.40900666E+04 4 21423-86-9 C10H10 1,1'-BiCyclo-2,4-Pentadiene 1,1'-(C5H5)2 SIGMA=2 STATWT=1 IA=26.1914 IB=89.7022 IC=89.9448 Ir=12.1181 ROSYM=1 V(3)=524.6 cm-1 (same as biphenyl) Nu=3247(2),3234(2),3219(2),3207(2),2992,2985,1662.5(2),1576(2),1420.5(2),1339, 1331,1311,1283,1209,1204,1145,1132,1121.5(2),1076,1045,1032,1015,1007,955(2), 952(2),926,880,857,823,813,803,781,727,719,698,656,561,548,398,304,246,129,98.2 REF=Burcat B3LYP calc HF298=291.625 kJ HF0=320.336 kJ REF=NIST 94 Max Lst Sq Error Cp @ 200 K ***1.2%***. C10H10 1,1'(C5H5)2A 5/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1 1.96542923E+01 3.33886286E-02-1.20413130E-05 1.94963753E-09-1.16973259E-13 2 2.53473433E+04-8.08051980E+01 1.92659259E+00 2.78897531E-02 1.32941165E-04 3 -2.10257150E-07 9.03339117E-11 3.24585081E+04 2.27839249E+01 3.50742016E+04 4 21423-87-0 C10H10 2,2'-BiCyclo-2,4-Pentadiene 2,2'-(C5H5)2 SIGMA=2 STATWT=1 IA=19.6196 IB=104.5829 IC=121.4567 Ir=4.9592 ROSYM=1 V(3)=524.6 cm-1 (same as biphenyl) NU=3049(2),3035,3032,3021(2),2879,2876,2852(2),1632,1621,1566,1553,1415,1412, 1357,1344,1312,1297,1244,1232,1185,1124.4(2),1093(2),975,969,960(2),931,923, 919(2),896,870,842,787,775(2),692.7(2),514,508,429,414,350,338,260,135,112.4 HF298=291.056 kJ HF0=318.773 kJ REF=Melius P81BZ BAC/MP4 calc 1987 {HF298=274.05 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.92% C10H10 2,2'-bicy A05/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1 1.99458236E+01 3.42958364E-02-1.25867035E-05 2.05828616E-09-1.24255710E-13 2 2.51825371E+04-8.24439577E+01 1.61705400E+00 3.92928205E-02 9.65351318E-05 3 -1.66381633E-07 7.25256141E-11 3.22188755E+04 2.25929681E+01 3.50057641E+04 4 767-59-9 C10H10 1-MethylIndene SIGMA=1 STATWT=1 IA=32.5366 IB=67.9524 IC=95.7494 Ir=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3217,3196,3193,3183,3171,3165,3113,3103, 3031,2991,1660,1645,1612,1488.7(2),1466(2),1398,1389,1348,1303,1293,1241,1221, 1180,1166,1127,1098,1076,1068,1043,1009,994,963,950,910,888,866,810,779,753,740, 728,617,577,552,526,443,411,289,275,243,166 HF298=44.2 kcal based on the value of 2-Methyl-Indene. REF=Lifshiz Dubnikova QCISD(T)//B3LYP/(cc-pDVZ) calc JPC A 108,(2004),3430 Max Lst Sq Error Cp @ 200 K 0.82%. C10H10 1-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1 1.87280048E+01 3.47483381E-02-1.25510575E-05 2.03419466E-09-1.22127557E-13 2 1.28512382E+04-7.85849238E+01 5.74094778E-01 4.29135235E-02 8.39134981E-05 3 -1.50478865E-07 6.59151013E-11 1.96885228E+04 2.47487601E+01 2.22421766E+04 4 2177-47-1 C10H10 2-MethylIndene SIGMA=1 STATWT=1 IA=22.7818 IB=88.3663 IC=110.1120 Ir=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3197,3195,3182,3171,3164,3112,3058,3044, 3015,3009,1672,1660,1627,1494,1491,1457,1448,1411,1401,1387,1333,1319,1248,1222, 1177,1167,1146(2),1113,1042(2),1001,994,955,935,894,878,876,854,803,773,737,651, 604,568,477,438,431,421,299,247,213,158 HF298=41.5 kcal based on the value of 2-Methyl-Indene. REF=Lifshiz Dubnikova QCISD(T)//B3LYP/(cc-pDVZ) calc JPC A 108,(2004),3430 Max Lst Sq Error Cp @ 200 K 0.72%. C10H10 2-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1 1.86540860E+01 3.48863580E-02-1.26166897E-05 2.04645995E-09-1.22929258E-13 2 1.15449258E+04-7.76150716E+01 1.18875957E+00 4.18832401E-02 8.16146240E-05 3 -1.44935702E-07 6.30963635E-11 1.82030553E+04 2.21078212E+01 2.08834916E+04 4 767-60-2 C10H10 3-MethylIndene SIGMA=1 STATWT=1 IA=33.5942 IB=67.1961 IC=99.74324 Ir=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3203,3196,3184,3172,3165,3116,3072,3042, 3020,3014,1679,1659,1626,1492,1489,1461,1449,1413,1404,1386,1343,1311,1259,1222, 1188,1166,1134,1127,1084,1054,1043,1012,995,962,958,936,877,845,793,773,753,738, 687,599,557,532,463,454,424,263,229,215,163 HF298=41.4 kcal REF=Lifshiz Dubnikova QCISD(T)//B3LYP/(cc-pDVZ) calc JPC A 108,(2004),3430 {HF298=30.38 kcal REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K 0.82%. C10H10 3-meIndene A03/05C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1 1.86534258E+01 3.48729778E-02-1.26087006E-05 2.04483255E-09-1.22817979E-13 2 1.14946902E+04-7.75807785E+01 1.10113789E+00 4.21733126E-02 8.14199002E-05 3 -1.45129384E-07 6.32747506E-11 1.81679841E+04 2.25601758E+01 2.08331700E+04 4 7372-92-1 C10H10 7-Methyl Indene SIGMA=1 STATWT=1 IA=39.6737 IB=57.8180 IC=96.4564 Ir(CH3)=0.5249 ROSYM=3 V(3)=760. cm-1 Nu=3236,3212,3202,3186,3174,3124,3084, 3044,3036,3022,1663,1652,1628,1529,1520,1514,1476,1462,1441,1408,1358,1305,1277, 1256,1201,1188,1155,1125,1105,1072,1047,970,968,959.5(2),950,898,843.5,824, 805,748,713,653,585,578,506,503,454.5,403,252,250,203,164 HF298=31.30+/-4. kcal REF=Green RMG 2013 Max Least Sq Error Cp @ 200 K 0.69%. C10H10 7-MeIndene T12/13C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1 1.83199847E+01 3.51347872E-02-1.26947855E-05 2.05788201E-09-1.23564240E-13 2 6.52979271E+03-7.56859377E+01 1.26084993E+00 4.16288880E-02 7.96965895E-05 3 -1.41149479E-07 6.12574560E-11 1.30703884E+04 2.18551346E+01 1.57506816E+04 4 75659-49-3 C10H10 o-Ethyl-Ethynyl Benzene o-C2H5-C6H4-CCH SIGMA=1 STATWT=1 IA=45.4887 IB=66.4651 IC=105.0639 Ir(CH3)=0.5214 ROSYM=3 V(3)=280. cm-1 Ir(C2H5)=4.4728 ROSYM=1 V(3)=980. cm-1 Nu=3494,3215,3203,3191,3177,3132,3118,3092,3053,3051, 2219,1657,1623,1539,1529,1527,1517,1492,1434,1377,1360,1316,1287,1240,1214,1196, 1147.5,1095.5,1082,1062,986,980,951,890,826,799,776,764.5,726,629,598,584.5, 555.5,545,523,458,387,357,308,226.5,161,148.5 REF=Burcat B3LYP/6-31G(d) HF298=62.08+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 6000 K 0.55%. C10H10 o-Et-Ethy T12/13C 10.H 10. 0. 0.G 200.000 6000.000 B 130.18640 1 1.88331059E+01 3.39169920E-02-1.22237768E-05 1.97473233E-09-1.18206754E-13 2 2.22487063E+04-7.27744638E+01 1.70512519E+00 5.53780045E-02 3.10723407E-05 3 -8.61579255E-08 4.03853018E-11 2.81466044E+04 2.16840400E+01 3.12396906E+04 4 40307-11-7 C10H10 p-Ethyl-Ethynyl Benzene p-C2H5-C6H4-CCH SIGMA=1 STATWT=1 IA=18.3270 IB=123.1368 IC=140.4721 Ir(CH3)=0.5214 ROSYM=3 V(3)=50. cm-1 Ir(C2H5)=4.4728 ROSYM=1 V(3)=580. cm-1 Nu=3495,3217,3210,3175,3201,3122,3118, 3052,3049,3025,2225,1670,1609,1556.5,1540,1533,1508,1461,1440,1391,1339,1327.5, 1314,1241,1223.5,1210,1154,1119,1081,1040,998,971,965,857,854,821.5,785,714,683, 659,625,574,541,538.5,473,432,413.5,369,301,230,224,133 REF=Burcat B3LYP/6-31Gd HF298=60.94+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 6000 K 0.57%. C10H10 p-Et-Ethy T12/13C 10.H 10. 0. 0.G 200.000 6000.000 130.18640 1 1.83466646E+01 3.44533605E-02-1.24404701E-05 2.01229549E-09-1.20562413E-13 2 2.17819140E+04-6.99099892E+01 1.63777342E+00 5.44644415E-02 3.09309618E-05 3 -8.33339481E-08 3.85520594E-11 2.76301572E+04 2.25947374E+01 3.06660236E+04 4 458-35-5 C10H12O3 Coniferol (Phenol,2-methoxy-4-(3-hydroxy-1-propenyl) SIGMA=1 STATWT=1 IA=50.21975 IB=250.7321 IC=295.5773 Ir(CH3)=0.54 ROSYM=3 V(3)=0. cm-1 [Ir(OH)=0.14 ROSYM=1 V(3)=100. cm-1]x2 Nu=3751,3743,3214(2),3174,3164,3157, 3137,3079,3022,3005,2961,1733,1660,1651,1578,1539,1534.5,1521,1506,1477,1456, 1409,1371,1345.5,1330.5,1324.5,1293,1261,1243.5,1230,1223,1201,1185,1152.5,1119, 1077,1057,1012,990,950,905,877,832,811,803.5,773,709,632,614,566,511,487.5,468, 400,367,352,320,306.5,290,269,234.5,207,170,119,92.4 REF=Burcat B3LYP/6-31G(d) HF298=-87.9 kcal REF=NIST 94 estim. Max Lst Sq Error Cp @ 1300 K 0.55% C10H12O3 ConiferylT10/12C 10.H 12.O 3. 0.G 200.000 6000.000 C 180.20048 1 2.44519893E+01 4.17627677E-02-1.49969478E-05 2.42161664E-09-1.45027396E-13 2 -5.58781149E+04-9.98134750E+01 4.66638811E+00 5.38319422E-02 7.40723187E-05 3 -1.40041177E-07 6.09649260E-11-4.84231489E+04 1.24669175E+01-4.42327449E+04 4 N/A C10H13 BiCyclo-Pentene-yl Radical C5H7-C5H6* SIGMA=1 STATWT=2 THERGAS Approx. c(#1)//CH/CH2/CH2/CH(.)/1,1/c(#2)//ch/ch2/ch2/ch2/2 HF298=47.12 kcal Extrapolated to 6000 K using Wilhoit's polynomials. {HF298=53.77 kcal REF=THERM PM3 HF298=42.22 kcal; AM1 HF298=45.11 kcal} Max Lst Sq Error Cp @ 1000 K 0.71% C10H13 T 5/06C 10.H 13. 0. 0.G 298.150 6000.000 F 133.21022 1 3.21920693E+01 1.82081598E-02-1.48259788E-06-4.39112030E-11 7.42036282E-15 2 8.54553734E+03-1.51861504E+02-1.15725842E+01 1.22099168E-01-8.68153853E-05 3 2.77245013E-08-2.90134329E-12 2.24485985E+04 8.07004504E+01 2.37115693E+04 4 62862-35-5 C10H14 3,3'-BiCycloPentene C5H7-C5H7 SIGMA=2 STATWT=1 IA=23.4395 IB=107.4740 IC=126.7020 Ir=10.44214 ROSYM=1 V(2)=524. cm-1 (biphenyl) Nu=3212(2),3187.5 (2),3068(2),3063(2),3026,3009,2999(3),2997.1703,1700,1525,1521,1517,1514,1416, 1394.1382,1363,1352,1345,1330,1308(2),1302,1254,1180,1174,1164,1147,1139,1127, 1123,1065,1063,1012,986,981,971(2),965,943,928(2),890,837,784,777,725,721,670, 562,403,398,395,343,320,139,123,88.65 REF=Burcat B3LYP/6-31G(d) calc HF298=26.0 kcal REF=Thergas {HF298=21.70 kcal REF=Therm; PM3 HF298=14.03 kcal; AM1 HF298=15.09 kcal} Max Lst Sq Error Cp @ 200 K **1.10%**. C10H14 C5H7-C5H7 T05/06C 10.H 14. 0. 0.G 200.000 6000.000 B 134.21816 1 1.88607346E+01 4.50238645E-02-1.62735506E-05 2.63801964E-09-1.58380499E-13 2 2.75104099E+03-7.83842854E+01 5.02948987E+00 6.93646096E-03 2.04240365E-04 3 -2.79971106E-07 1.13855478E-10 9.97085870E+03 1.06885913E+01 1.30836333E+04 4 1245563-39-6 or 1245563-38-5 C10H15 JP-10 RADICAL IN MIDAPEX POSITION STATWT=2 SIGMA=1 IA=30.37695 IB=70.70838 IC=80.0308 NU=164.3,190.2,247.6,309,347,401,502,574,601,837,689, 766,797,857,864,918,969,979,1013,1017,1029,1040,1069,1077,1104,1120,1132,1141, 1150,1158,1162,1165,1186,1193,1199,1230,1246,1251,1263,1288,1293,1328,1342,1357, 1367,1406,1407,1416,1419,1424,1429,1451,1494,1505,2963,2980,3048,3057,3061,3077, 3079,3124,3127,3128,3131,3137,3163,3179,3332 REF=AM1 calc HF298=25.251 kcal REF=Dissoc React=98.1 kcal Max Lst Sq Error Cp @ 200 K ***1.57%*** C10H15 JP10 RAD. S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 B 135.22910 1 1.77659083E+01 4.93981255E-02-1.78151191E-05 2.88413387E-09-1.73012768E-13 2 2.12676000E+03-7.93158625E+01 4.06425019E+00-8.85014262E-03 2.70737895E-04 3 -3.58057275E-07 1.44165309E-10 1.01359022E+04 1.35328228E+01 1.27067240E+04 4 1245563-30-7 C10H15 JP-10 RADICAL ON SIDE TERTIARI CARBON STATWT=2 SIGMA=1 IA=31.92075 IB=72.2657 IC=79.747 NU=165.4,192.8,247,319,400,493,554,570,617,668,756, 796,841,863,924,957,973,988,996,1005,1017,1045,1052,1077,1106,1121,1140,1149, 1150,1152,1159,1172,1187,1202,1227,1247,1264,1265,1283,1291,1318,1337,1350,1358, 1406,1411,1419,1423,1429,1437,1458,1471,1496,1533,2951,2968,3048,3061,3064,3077, 3081,3103,3124,3130,3131,3132,3140,3162,3169 REF=AM1 calc HF298=23.021 kcal REF=Dissoc React=95.87 kcal Max Lst Sq Error Cp @ 200 K ***1.68%*** JP-10 RADICAL ca S 4/01C 10.H 15. 0. 0.G 200.000 6000.000 B 135.22910 1 1.71750303E+01 5.00688372E-02-1.80894713E-05 2.93199618E-09-1.76025519E-13 2 1.10344712E+03-7.67084714E+01 4.09401552E+00-1.32979467E-02 2.82520168E-04 3 -3.69512358E-07 1.48106488E-10 9.11922658E+03 1.37914313E+01 1.15845509E+04 4 1245563-32-9 or 1245563-33-0 C10H15 Cy-c5h8*-Cy-C5H7 1-CYCLOPENTENE-2-Cyclopentane-1'-yl STATWT=2 SIGMA=1 IA=25.07255 IB=112.8448 IC=126.8629 Ir=26.394 V(3)=1116 cm-1 ROSYM=2 Nu=3215,3202,3109(2),3099,3071,3058,3054,3051(2),3030,3008(2),2956,2890,1722, 1539,1534,1520(2),1514,1502,1399,1375,1357,1345,1342,1339,1319,1306,1298,1277, 1244,1240,1235,1208,1163,1155,1132,1088,1076,1048,1041,1019,973,950,941,924,915, 913,888,883,853,832,821,736,654,614,560,503,372,351,309,231,219,159,112,83.22, REF=Burcat B3LYP/6-31G(d) HF298=41.0+/-30 kcal REF=Burcat estimation. Max Lst Sq Error Cp @ 200 K ***1.03%**, C10H15 c5h8*-c5 T12/10C 10.H 15. 0. 0.G 200.000 6000.000 B 135.22610 1 1.95694871E+01 4.67835951E-02-1.68422641E-05 2.72302575E-09-1.63186221E-13 2 1.00601163E+04-8.06235442E+01 4.96763991E+00 1.47965790E-02 1.89542954E-04 3 -2.66763278E-07 1.09526763E-10 1.72939850E+04 1.14431304E+01 2.06318833E+04 4 55-38-9 C10H15O3PS2 Fenthion (insecticide) SIGMA=1 STATWT=1 IA=104.219 IB=454.5792 IC=500.3646 [Ir(CH3)=0.51728 ROSYM=3 V(3)=340. cm-1]x3 [Ir(CH3O)=2.082 ROSYM=1 V(1)=1922. V(2)=83.5 V(3)=543.3]x2 Ir(CH3S)=2.7087 ROSYM=1 V(1)=1923. V(2)=551.7 V(3)=618.5 V(4)=75.3 cm-1 Nu=3235,3220.5,3212,3172(2), 3159,3147.6(2),3143,3132,3092,3067,3064.7(2),3041.5,1655,1626,1533,1530(2),1522, 1519(2),1511,1507.5,1500,1495(2),1451,1446,1389,1336,1310,1257,1209(2),1197, 1186.7(2),1165,1095,1076.5,1072(2),1036,1007,988.5(2),940,894,867,829(2),815, 740,724,713,649,602,573,541,508,458,445,426(2),366,344,314,290,266,241,229,221, 200,184,161(2),143,116.5,106,[83,56.2,54.34,38.8,34.82,14.63 internal rotation] REF=Burcat B3LYP/6-31G(d) HF298=688.77+/-20. kJ REF=Glaude et al JPC A 119(42),(2015),10527 Max Lst Sq Error Cp @ 6000 K 0.45%. WARNING!! Compound contains 5 elements and cannot be displayed on first line. For correct display use CHEMKIN format in file THERM.dat or 9 therm format in NEWNASA file. C10H15O3PS2 FenthiT 9/16 WARNING!! G 200.000 6000.000 E 278.33006 1 3.90284798E+01 4.33898506E-02-1.55559609E-05 2.50219687E-09-1.49444111E-13 2 -9.97487559E+04-1.73355629E+02 1.13696964E+01 5.81841373E-02 1.24252124E-04 3 -2.21081218E-07 9.64903826E-11-8.95219225E+04-1.66260025E+01-8.28395275E+04 4 6004-38-2 C10H16 exo TETRAHYDRO-DI-CYCLOPENTADIENE-exo also 4,7-Methano-1H-indene-octa- Hydeo-exo, SIGMA=1 STATWT=1 IA=31.2575 IB=71.1222 IC=81.9346 Nu=132.4, 176.58,262,313.6,316,395,492,532,554,672.5,740.5,756,794,833,868,873,896,900.5, 919,923,930,966,969,999,1008,1051,1059(2),1060.5,1005,1147,1164,1179.6,1206, 1217.5,1223,1243,1266,1275,1303,1315,1315,1318,1329,1334,1344,1348,1363,1370, 1382.5,1387,1518,1520,1523,1528,1541,1549,3036,3037,3041,3044,3052,3058,3061, 3063.5,3084,3089,3091(2),3096,3098,3106,3108 HF298=-76.6+/-8. kJ REF=Zehe & Jaffe JOC 75,(2010),4387 G3(MP2)/6-31G* isodesmic {HF298=-74. kJ REF=Smith & Good AIAA J 17,(1979),905} Max Lst Sq Error Cp @ 200 K ****1.55%**** C10H16 exo T10/10C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1 1.81657042E+01 5.17747340E-02-1.86809409E-05 3.02499547E-09-1.81483745E-13 2 -2.00506251E+04-8.24466452E+01 2.85948209E+00 2.35106377E-03 2.51225636E-04 3 -3.40666545E-07 1.38333372E-10-1.17815129E+04 1.76905061E+01-9.21280989E+03 4 6004-38-2 C10H16 endo TETRAHYDRO-DI-CYCLOPENTADIENE-endo also 4,7-Methano-1H-indene-octa- Hydro-endo, SIGMA=1 STATWT=1 IA=38.0826 IB=61.7966 IC=66.0706 Nu=159,223, 277,287,381,445,456,504,625,669,703,751,796,821,825,848,870,885,898,929,939,962, 969,981,984,1037,1041,1066,1082,1120,1134,1144,1157.5,1182,1199,1200.64,1238, 1255,1274,1281,1304,1308.4,1320.6,1362,1365,1372,1492,1498,1501,1508,1513,1536, 3022,3025,3032,3036,3038,3043,3050,3052,3062,3065,3072,3078,3080(2),3086,3098 HF298=-63.4+/-8. kJ REF= REF=Zehe & Jaffe JOC 75,(2010),4387 G3(MP2)/6-31G* isodesmic {HF298=-60.2 kJ REF=Boyd et al JPC 75,(1971),1264} Max Lst Sq Error Cp @ 200 K ****1.56%*** C10H16 endo T10/10C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1 1.86156697E+01 5.14366879E-02-1.85738818E-05 3.00925488E-09-1.80605388E-13 2 -1.86151524E+04-8.55638351E+01 1.72792263E+00 9.54500041E-03 2.37838259E-04 3 -3.29951533E-07 1.35147476E-10-1.00776945E+04 2.19331150E+01-7.62522386E+03 4 281-23-2 C10H16 Adamantane SIGMA=12 STATWT=1 IA=IB=IC=50.0965 Nu=342.6(3),416.4(2), 460.2(3),660.6(3),757,818(3),913(3),923(2),987(3),1062(4),1130(3),1142(4), 1251(2),1330.6(3),1355.6(3),1369(3),1410(3),1423(2),1515.5(2),1529(3),1551.5, 3020,3022.5(3),3024(2),3042(2),3054,3059(3),3064.5(3) HF298=-135.6+/-8 kJ REF=Zehe & Jaffe JOC 75,(2010),4387 G3B3 isodesmic {HF298=-133.0+/-0.3 kJ REF=Clark et al JACS 97,(1975),3835; HF298=-134.7 kJ REF=NIST 94} Maz Lst Sq Error Cp @ 200 K ***1.51%**** C10H16 Adamantane T10/10C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1 1.70167055E+01 5.30711741E-02-1.92105848E-05 3.11739712E-09-1.87302116E-13 2 -2.69156799E+04-8.12648384E+01 6.64418807E-01 1.15316668E-02 2.27563653E-04 3 -3.12957396E-07 1.27005047E-10-1.84714903E+04 2.34053218E+01-1.63088384E+04 4 2825-82-3 C10H16 JP-10 TETRAHYDRO-DI-CYCLOPENTADIENE also 4,7-Methano-1H-indene, octahydro Equilibrium mixture of endo 0.00342 and exo 0.99658 isomers in Mol%. According to calculations of B. McBride HF298=-76.555+/-8. kJ based on Zehe & Jaffe JOC 75,(2010),4387 G3B3 isodesmic calc. 5989-27-5 C10H16 +Limonene (Cyclohexene, 1-methyl-4-(1-methylethenyl)-) SIGMA=1 STATWT=1 IA=27.4944 IB=118.2965 IC=124.9320 [Ir(CH3)=0.5214 ROSYM=3]x2 V(3)=700 cm-1 V(3)=800 cm-1 Ir(C3H5)=~6.2 ROSYM=1 V(3)=1800 cm-1 Nu=3229,3154,3145,3126, 3119,3088,3082,3067,3053,3047,3041,3032,3024(2),3007,3002,1753,1729,1528.2(2), 1522,1514,1510(2),1506,1480,1444,1442,1416,1405,1385,1357,1344,1329,1311,1285, 1247,1187,1180,1127,1111,1090,1072,1063,1042,1034,1010,980,940.5,932,924,896, 825,806,768,738,647,553,530,497,476,437,340,326,289,255,204,185,181 REF=Burcat B3LYP/6-31G(d) HF298=3.09+/-1.09 kJ REF=Steele et al JCEngData 47,(2002),667 HF298(solid)=-46.48+/-1.02 kJ REF=Steele et al. ibid. Max Lst Sq Error Cp @ 1300 K 0.62%. C10H16 Limonene T 1/15C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1 1.98788385E+01 4.85686819E-02-1.75196619E-05 2.83448106E-09-1.69897959E-13 2 -1.01634545E+04-8.23198279E+01 5.00966823E+00 3.45229254E-02 1.23380996E-04 3 -1.85676248E-07 7.63551003E-11-3.41560918E+03 7.69384943E+00 3.71639459E+02 4 99-86-5 C10H16 alfa-Terpinene CH3-C6H6-CH-(CH3)2 SIGMA=1 STATWT=1 IA=27.6391 IB=118.7763 IC=125.7211 [Ir(H3)=0.51728 ROSYM=3 V(3)=480.cm-1] Ir(-CH(CH3)2)=5.32464 ROSYM=2 V(3)=1200 cm-1 Nu=3171,3156,3120,3117.1(2), 3110,3164,3075,3064,3059,3042,3037,3029,3014,2992,2979,1729,1675,1525,1517,1508, 1503(2),1493,1489,1480,1431,1427,1412,1408,1404,1370,1353,1346,1317,1267,1232, 1201,1187,1173,1117,1098,1077.5,1067,1043.5,1018,970,964,951.5,934,915,887,857, 771,767,679,587,538,519,455,428,372,341,290,255,5,249,226,202,[192,146,84,62 int rotation] REF=Burcat B3LYP/6-31G(d) HF298=1.3+/-3.5 kcal REF=Catoire et al Comput. Theoret Chem 1073,(2015),27 {HF298=-2.5 kcal NIST 94} Max Lst Sq Error Cp @ 6000 K 0.61%. C10H16 A-TerpineneT 2/16C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1 1.89868821E+01 4.88596453E-02-1.75939064E-05 2.84222956E-09-1.70161298E-13 2 -9.47694622E+03-7.62259997E+01 7.75367209E+00 1.91799346E-02 1.50729284E-04 3 -2.08359549E-07 8.36213476E-11-3.46946812E+03-3.65890267E+00 6.54181666E+02 4 99-85-4 C10H16 gama-Terpinene CH3-C6H6-CH-(CH3)2 SIGMA=2 STATWT=1 IA=27.8469 IB=116.2837 IC=132.9214 [Ir(CH3)=0.51728 ROSYM=3 V(3)=480.cm-1] Ir(-CH(CH3)2)=5.32464 ROSYM=2 V(3)=1200 cm-1 Nu=3174,3148,3120(3),3112,3105, 3066,3044,3039,3020,2994.4(2),2981,2974.5(2),1778,1739,1527,1519,1506.5(2),1502, 1491,1485,1482,1429.5(2),1421,1414,1408.5,1375,1343,1338,1326,1231,1227,1217, 1184,1142,1129,1110,1073,1051,1036,993,982,976,966,934,924,883,860,800,766,675, 593,542,489,439,426.5,358,330,303,280,250,232,195,[182,175,59.6,42.6 intern rot] REF=Burcat B3LYP/6-31G(d) HF298=2.8+/-3.6 kcal REF=Catoire et al Comput Theore Chem 1073,(2015),27 {HF298=-2.2 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.62%. C10H16 G-TerpineneT 2/16C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1 1.89208007E+01 4.90063489E-02-1.76665644E-05 2.85606991E-09-1.71076263E-13 2 -8.70827218E+03-7.65686600E+01 7.75285061E+00 1.95751436E-02 1.48852763E-04 3 -2.05684105E-07 8.24489272E-11-2.72011869E+03-4.39326121E+00 1.40900666E+03 4 586-62-9 C10H16 Terpinolene CH3-C6H7=C(CH3)2 SIGMA=1 STATWT=1 IA=31.2199 IB=108.3771 IC=128.1175 [Ir(CH3)=0.51728 ROSYM=3 V(3)=900. cm-1]x3 Nu=3158.3(2),3148, 3123,3118,3081,3066.3(2),3062,3041,3030,3023.6(2),3013,3006,2966,1758,1743,1533, 1528,1523(2),1512,1509(2),1505,1494.5,1453,1443,1440,1415,1379,1370,1346,1293, 1263,1246,1211,1185,1166,1149,1114,1088,1071,1043,1020,1008,980.5,972.5,959, 930.5,896,819,781,740,649,564,510,480,436(2),368.5,361,336,274,249,187,155,144, [122,86.44,48.5 int. rot] REF=Burcat B3LYP/6-31G(d) HF298=4.8+/-3 kcal REF=Catoire et al Comput Theoret Chem 1073,(2015),27 {HF298=-3.72 kcal RMG Green 2013; HF298=-3.73 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.62%. C10H16 TerpinoleneT 5/16C 10.H 16. 0. 0.G 200.000 6000.000 B 136.23404 1 1.92623065E+01 4.90119956E-02-1.75757192E-05 2.83386357E-09-1.69496013E-13 2 -7.73842196E+03-7.95298766E+01 4.26776655E+00 4.76098033E-02 8.00255677E-05 3 -1.35081503E-07 5.65413157E-11-1.43986894E+03 8.44437032E+00 2.41544000E+03 4 1636-39-1 C10H18 1,1'-Bicyclopentyl C5H9-C5H9 SIGMA=2 STATWT=1 IA=27.8284 IB=113.4167 IC=116.9496 Ir(C5H9)=7.116 ROSYM=2 V(3)=524.6 cm-1 Nu=3065.5(2),3060.5(2), 3056(2),3045,3042,2986(2),2973.6(2),2964.6(2),2951(2),2875,2869,1488,1430(2), 1424,1418,1409(2),1405,1400,1355,1335,1321,1317,1313,1309,1300,1284,1257(2), 1222,1180,1166,1149,1146,1141,1133(2),1128,1116(2),1094,1088,1070,1039,1036, 1025,1020,1008,1005,987,965,951,894,819,812,769,766,665,653,647,553,550,373,347, 218,116,83(2),20.6 REF=MOPAC PM3 HF298=-127.8 kJ REF=NIST 94 + Webbook HF298(liq)=-179.3+/-1.0 kJ REF=Good & Lee JCT 8,(1976),643 Max Lst Sq Error Cp @ 200 K ***1.5%*** C10H18 Bicyclope T 8/09C 10.H 18. 0. 0.G 200.000 6000.000 B 138.24992 1 1.97984156E+01 5.53781964E-02-2.00955182E-05 3.26491599E-09-1.96288303E-13 2 -2.70115398E+04-8.48035641E+01 7.79910724E+00-2.08425057E-02 3.16305793E-04 3 -4.08027776E-07 1.62915103E-10-1.88347561E+04 2.42448407E+00-1.53707194E+04 4 764-93-2 C10H18 1-Decyne HCC-C8H17 SIGMA=1 STATWT=1 IA=14.1906 IB=267.5195 IC=274.0006 Ir(CH3)=0.52574 ROSYM=3 V(3)=200. cm-1 Ir(C2H5)=4.47 ROSYM=1 V(3)=340. cm-1 Ir(C3H7)=6.2 ROSYM=1 V(3)=700. cm-1 Ir(C4H9)=~8. ROSYM=1 V(3)=1000. cm-1 Nu=3491,3116,3107,3092,3078,3066,3061,3057,3051,3045.6(2),3040, 3025,3021.4(2),3018,3014,3010,2239,1523.1(2),1517,1512,1506,1502,1498,1495,1486, 1431,1417,1411,1393,1386,1359,1349,1337,1386,1359,1349,1337,1331,1326,1301,1286, 1266,1231,1202,1143,1135,1094,1069,1062,1048,1034,1010,962,956,909,893,864,798, 762,744,732,623,610,557,487,406,361,360,286,276,224,203,137,125,120,[101,59,41, 27.47 int. rot] REF=Burcat B3lyp/6-31G(d) HF298=41.9+/-3.4 kJ REF=Rogers & Dagdagan JACS 101,(1979),671 {HF298=42.26 kJ REF=NIST 94} Max Lst Sq Error Cp @ 6000 K 0.63%. C10H18 1-Decyne T 4/15C 10.H 18. 0. 0.G 200.000 6000.000 B 138.24992 1 1.97388646E+01 5.32127297E-02-1.92298071E-05 3.11059107E-09-1.86316500E-13 2 -5.55249276E+03-7.22800642E+01 9.57837212E+00 1.53024214E-02 1.69079069E-04 3 -2.28427416E-07 9.11136145E-11 4.18043861E+02-3.98364564E+00 5.03938296E+03 4 N/A C10H19 1,Decenyl-4/5 CH2=CH-CH2-CH*-C5H11 Estimated using NIST-94. EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.37% HF298=67.9 KJ C10H19 1-deceny T 3/00C 10.H 19. 0. 0.G 298.150 5000.000 D 139.26086 1 2.37590285E+01 5.13629059E-02-1.91904058E-05 3.36468639E-09-2.24370651E-13 2 -3.77181269E+03-8.85479830E+01 4.94076996E+00 6.39894278E-02 5.64163880E-05 3 -1.18883384E-07 5.24354590E-11 3.56097203E+03 1.85984224E+01 8.16644637E+03 4 N/A C10H19 1,Decenyl-3 CH2=CH-CH*-C6H11 Estimated using NIST-94. EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. MAX LST SQ ERROR CP @ 1500 K 0.76% HF298=2.6 KJ C10H19 1-decenyl T 3/00C 10.H 19. 0. 0.G 298.150 5000.000 D 139.26086 1 2.47482587E+01 5.14076858E-02-1.95828774E-05 3.47928330E-09-2.34079322E-13 2 -1.20167044E+04-9.35125879E+01-2.43834540E+01 2.82492767E-01-4.99496066E-04 3 4.71514086E-07-1.70502072E-10-1.41157149E+03 1.41304170E+02 3.12706341E+02 4 872-05-9 C10H20 n-1-DECENE SIGMA=1 STATWT=1 IA=18.5711 IB=279.7036 IC=289.1558 Ir(CH4)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=4.4728 ROSYM=1 V(3)=580. Ir(C3H7)=~7.0 ROSYM=1 V(3)=700 cm-1 Ir(CH2=CH-)=3.2859 ROSYM=1 V(3)=620. cm-1 Nu=3333,3155,3134,3110,3105,3077.5(2),3064,3056,3094,3041.5(2),3032,3029, 3027,3022(2),3015,3011(2),1733,1543,1536,1528.5(2),1526,1516(2),1511(2),1476, 1441,1425,1421,1408,1391,1355(2),1345,1342,1337,1326,1315,1293,1276,1245,1234, 1200,1146,1098,1086,1074,1054.5(2),1037,1026,1011,972,942,939,934,898,876,801, 769,744,737,647,518,436,425,385,260,252,245,230,154,132,121,97 REF=Burcat B3LYP/6-31G(d) HF298=-123.9 kJ REF=NIST 94 {HF298=-124.1 kJ REF=TRC 1952} MAX LST SQ ERROR Cp @ 6000 K 0.64%. C10H20 1-Decene T 8/14C 10.H 20. 0. 0.G 200.000 6000.000 B 140.26580 1 1.89650758E+01 5.93926672E-02-2.14114701E-05 3.45572523E-09-2.06636733E-13 2 -2.57148018E+04-6.92798597E+01 1.29057771E+01-9.54856631E-03 2.39509398E-04 3 -2.97895831E-07 1.15224583E-10-1.99068641E+04-1.73501936E+01-1.49016599E+04 4 20063-97-2 C10H20 2-DECENE-trans SIGMA=1 STATWT=1 IA=11.7067 IB=315.1458 IC=318.7772 [Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1]x2 Ir(C2H5)=4.4728 V(3)=580. cm-1 Ir(C3H7)=~7.0 ROSYM=1 V(3)=700. cm-1 Ir(CH3CH=CH-)=4.19524 ROSYM=1 V(3)=200. Nu=3136,3123,3111(2),3106,3079,3074,3068,3056,3049,3041,3038,3032,3029(2),3025, 3017,3011.5(2),3007,1759,1544,1538,1529.5(2),1523,1520,1515.2(2),1509.5(2), 1442.6(2),1423(2),1401,1372,1354,1351,1345,1343,1336,1318,1303,1276,1252,1232, 1192,1146,1099,1081,1076(2),1068,1049,1034,1019,1013,997,945,915,903,844,790, 769,745,739,542,483,426,370,289,248,245,234,211,163,149,136 REF=Burcat B3LYP/ 6-31G(d) HF298=-136.2 kJ REF=NIST 94 MAX LST SQ ERROR Cp @ 6000 K 0.65%. C10H20 2-Decene T 8/14C 10.H 20. 0. 0.G 200.000 6000.000 B 140.26580 1 1.82009818E+01 5.97763928E-02-2.16078885E-05 3.49412274E-09-2.09204047E-13 2 -2.69739853E+04-6.43937960E+01 1.44527752E+01-2.21660015E-02 2.66198188E-04 3 -3.22280255E-07 1.23449698E-10-2.14781263E+04-2.27860118E+01-1.63810014E+04 4 19398-37-9 C10H20 3-DECENE-trans SIGMA=1 STATWT=1 IA=20.6171 IB=248.0091 IC=259.8303 [Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1]x2 Ir(C2H5)=4.4728 ROSYM=1 V(3)=580. Ir(C3H7)=7. ROSYM=1 V(3)=700. cm-1 Ir(C2H5CH=CH-)=8. ROSYM=1 V(3)=200. cm-1 Nu=3126,3118(2),3110.5(2),3105,3081,3069,3066,3062,3057,3044.6(2),3040,3028, 3023,3015.7(3),3011,1753,1541,1537,1529.5(3),1525,1516,1512.5(2),1509,1442,1437, 1426,1419,1404,1372,1365,1355,1345,1342,1333,1326,1295,1283,1248,1227,1195,1138, 1124,1101,1095,1071,1049,1028,1018,1013,1001,954,915,899,868,842,816,773,756, 739,552,480,467,353,327,290,263,259,239,212,150,112 REF=Burcat B3LYP/6-31G(d) HF298=-135.5 kJ REF=NIST 94 MAX LST SQ ERROR Cp @ 6000 K 0.65%. C10H20 3-Decene T 8/14C 10.H 20. 0. 0.G 200.000 6000.000 B 140.26580 1 1.84975697E+01 5.92549816E-02-2.14184227E-05 3.46626051E-09-2.07715230E-13 2 -2.70061508E+04-6.62531188E+01 1.33389362E+01-1.59715191E-02 2.53402055E-04 3 -3.10711602E-07 1.19534804E-10-2.12451310E+04-1.80119547E+01-1.62968112E+04 4 293-96-9 C10H20 Cyclodecane SIGMA=20. STATWT=1 IA=60.3939 IB=69.1800 IC=110.8431 Nu=3125,3092,3080,3071.5(2),3066(2),3060,3053,3045(2),3042,3037,3032(2),3027, 3022(2),3017,3009,1551,1641,1530,1527,1523(2),1519(2),1514,1509,1424(2),1413, 1408(2),1396(2),1391,1375,1368,1349,1336,1327,1314,1281(2),1243,1232,1202, 1156(2),1124.5,1115,1102,1097,1044,1036.5(2),1015,968,959,912,893,875,843,797, 774,759,731,681,478,473,422,399,382,331,303.5,273,225,193,183.5,149,122,68.4 REF=Burcat B3LYP/6-31G(d) HF298=154.4+/-1.7 kJ REF=Peddley Rylance 1977 {HF298=-153.1 kJ REF=9ist 94} Max Lst Sq Error Cp @ 200 K 0.80%. C10H20 CycloDecan T11/11C 10.H 20. 0. 0.G 200.000 6000.000 C 140.26580 1 1.84411804E+01 6.19690699E-02-2.22814886E-05 3.59907824E-09-2.15534939E-13 2 -2.98306895E+04-8.29717106E+01 7.46866133E+00 4.93584605E-04 2.47935376E-04 3 -3.20472358E-07 1.26087041E-10-2.24353722E+04-4.36101330E+00-1.85699458E+04 4 334-48-5 C10H20O2 Capric (cis-n-Decanoic) acid C9H19C(O)OH SIGMA=1 STATWT=1 IA=80.4851 IB=247.9458 IC=303.0885 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 Ir(OH)=0.13901 ROSYM=1 V(3)=280. cm-1 Ir(COOH)=4.40586 ROSYM=1 V(3)=1200. cm-1 Ir(C2H5)=5.6081 ROSYM=1 V(3)=2100. cm-1 Nu=3754,3129,3116,3107,3100.5, 3078,3066,3060(2),3053,3051,3048,3043,3040,3028,3023,3021,3018,3014,3010,1847, 1523(2),1520,1517,1505(2),1503,1497,1494,1489,1432,1418,1406,1396,1392, 1385.5(2),1361,1346,1337(2),1321,1304,1299.5,1279,1249,1227,1214,1190,1138,1112, 1097,1087,1076,1046,1043,1013,984,980,944,891,874,863,835,808,767,748,743,727, 624,588,475,457,434,362,318,311,262,253,187,142.7,122,118.5,106.4,90.43 REF=Burcat B3LYP/6-31G(d,p) HF298=-141.9+/-3 kcal REF=Osmont et al IJCK 39, (2007),481 {HF298=-624.2+/-5.1 kJ REF=Webbook 2009; HF298=-598.3 kJ REF=NIST 94} HF298(liq)=-714.1 kJ REF=Webbook 2009 Max Lst Sq Errpr Cp @ 200 K 0.66%. C10H20O2 cis-acid T 7/09C 10.H 20.O 2. 0.G 200.000 6000.000 B 172.26460 1 2.43930564E+01 6.01826195E-02-2.17409003E-05 3.51755289E-09-2.10770638E-13 2 -8.44161123E+04-1.00176079E+02 1.10285300E+01 8.14097577E-03 2.36101586E-04 3 -3.14707361E-07 1.25577827E-10-7.65797505E+04-1.01089783E+01-7.14064449E+04 4 71941-71-4 ?? N-C10H21 N-DECYL-1 RADICAL TRC 8/83 DATA TO 3000. K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. HF298=-43.8 kJ HF0=+8.426 kJ REF=NIST 94 estim {HF298=-57.74 kJ HF0=-5.51 kJ REF=TRC 8/83; HF298=-45.35 kJ REF=RMG Greene 2013} MAX LST SQ ERROR Cp @ 400 K 0.30%. C10H21-1 n-decyl T 3/16C 10.H 21. 0. 0.G 200.000 6000.000 C 141.27374 1 2.33758749E+01 5.75359680E-02-2.10967257E-05 3.46308793E-09-2.09433499E-13 2 -1.70891847E+04-8.68821108E+01 1.48509982E+01-3.85329086E-03 2.43709387E-04 3 -3.17546124E-07 1.25907801E-10-1.11095267E+04-2.35343842E+01-5.26789913E+03 4 54915-72-9 N-C10H21 N-DECYL-2 RADICAL SIGMA=1 STATWT=2 IA=16.3727 IB=297.4765 IC=306.7797 [Ir(CH3)=0.52574 ROSYM=3 V(3)=820. cm-1]x2 Ir(C2H5-)=3.1546 ROSYM=1 V(3)=600. cm-1 Ir(C3H7)=5.327 ROSYM=1 V(3)=1080 cm-1 Ir(CH3CH-)=3.06886 ROSYM=1 V(3)=270. cm-1 Nu=3163,3110,3105,3102,3076,3070, 3062,3043.6(3),3036(2),3025.4(2),3017,3014,3008(8),3004,2955,2917,1524.5(2), 1514,1509.7(2),1500(2),1499,1496,1489,1481,1430,1427,1418.3(2),1412,1400.6,1363, 1350,1339,1336,1331,1313,1303,1284,1257.5,1246,1201,1167,1144,1129,1095,1088.6, 1047,1040,1031,1021,989,970,943,909,870,855,804,755,738,732,530,472,420,395,338, 268,250,237,214,156,137,118,109,[84.5,65.6,62.4,48,34.15 intern. rotation] REF=Burcat B3LYP/6-31G(d) HF298=-58.1 kJ REF=NIST 94 {HF298=-56.44 kJ REF=RMG Greene 2013} MAX LST SQ ERROR CP @ 6000 K 0.62%. C10H21 n-Decyl-2 T 4/16C 10.H 21. 0. 0.G 200.000 6000.000 B 141.27374 1 2.02819691E+01 6.04932528E-02-2.17509386E-05 3.50236435E-09-2.09067061E-13 2 -1.82125216E+04-7.54873889E+01 1.21565346E+01 4.71773061E-03 2.10335561E-04 3 -2.71092255E-07 1.06200010E-10-1.21946529E+04-1.46973325E+01-6.98778401E+03 4 112320-15-7 N-C10H21 N-DECYL-3 or 4 RADICAL Estimated using NIST 94 EXTRAPOLATED from 1600 K USING WILHOIT'S POLYNOMIALS. HF298=-58.2 KJ {HF298=56.44 kJ REF=RMG Greene 2013} MAX LST SQ ERROR CP @ 1500 K 0.38% C10H21 3/4-decyl T 3/00C 10.H 21. 0. 0.G 298.150 5000.000 D 141.27674 1 2.44433242E+01 5.56583435E-02-2.07686906E-05 3.63847992E-09-2.42490501E-13 2 -1.94765658E+04-9.31425601E+01 6.86951665E+00 5.57425508E-02 8.72153686E-05 3 -1.51902528E-07 6.46180282E-11-1.20263999E+04 9.80863792E+00-6.99981117E+03 4 124-18-5 C10H22 liq. Decane REF=I.Barin 1987 HF298liq=-301.038 kJ C10H22(L) B01/00C 10.H 22. 0. 0.L 298.150 446.830 C 142.28468 1 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 0.00000000E+00 0.00000000E+00 3.77595368E+01 5.43284903E-04-1.44050795E-06 3 1.25634293E-09 0.00000000E+00-4.74783720E+04-1.64025285E+02-3.62064632E+04 4 124-18-5 N-C10H22 N-DECANE Bureau of Mines Bull 666 1974 DATA TO 1500. K EXTRAPOLATED USING WILHOIT'S POLYNOMIALS HF298=-59.64 kcal MAX LST SQ ERROR Cp @ 1300 K 0.70% N-C10H22 DECANE T 5/99C 10.H 22. 0. 0.G 200.000 6000.000 B 142.28468 1 2.94782956E+01 4.90518943E-02-1.70317179E-05 2.72919300E-09-1.63370772E-13 2 -4.43022624E+04-1.24062121E+02 1.54328173E+01-1.32979232E-02 2.82480581E-04 3 -3.65923298E-07 1.45372117E-10-3.58632831E+04-2.79454341E+01-3.00118419E+04 4 16747-44-7 C10H22 2,2,3,3,4-PentaMethylPentane SIGMA=1 STATWT=1 IA=49.8697 IB=80.9869 IC=90.0058 [Ir(CH3)=0.54 ROSYM=3 V(3)=620. cm-1]x6 Nu=3170,3152,3148,3139, 3136,3129(3),3118,3113,3110,3106,3101.5(2),3066,3058(2),3055,3050(2),3046,3033, 1568,1560,1556,1547.7(2),1545,1540,1533.5,1526.6(2),1524,1519,1512.2(2),1472, 1454,1447,1436,1433,1424,1425.5,1379.5,1367,1274,1261,1255,1220,1209.5,1200, 1170,1119,1095,1055,1043,1024,975.3(2),949.5,945,941,933,931,901,848,760,641, 537,519,487,454,443,402,393,369,360(2),337,323,320,314,297,274 REF=Burcat B3LYP /6-31G(d) HF298=-58.46+/-0.60 kcal REF=Tanjin He average of 10 homodesmic reactions at CBS-QB3 level {HF298=-64.2 kcal REF=NIST 94 est; HF298=-62.8 kcal REF=Greene RMG est} Max Lst Sq Error Cp @ 1300 K 0.63% C10H22 5MePentane T 4/16C 10.H 22. 0. 0.G 200.000 6000.000 B 142.28168 1 1.98729471E+01 6.22479067E-02-2.21142395E-05 3.54268603E-09-2.10920045E-13 2 -4.02792625E+04-8.20722034E+01 7.16217793E+00 5.55252870E-02 7.04022767E-05 3 -1.16335960E-07 4.65845983E-11-3.44354644E+04-5.54428968E+00-2.94180463E+04 4 112-30-1 C10H22O 1-Decanol SIGMA=1 STATWT=1 IA=26.6933 IB=281.5471 IC=399.3235 Ir(OH)=0.13901 ROSYM=1 V(3)=180. cm-1 Ir(CH3)=0.5249 ROSYM=3 V(3)=760. Ir(-CH2OH)=3.9407 ROSYM=1 V(3)=270. cm-1 Ir(C2H5)=4.8 ROSYM=1 V(3)=380. cm-1 Nu=3753,3110,3105,3096,3079,3068,3054,3049,3045(2),3041,3037,3031,3028,3028, 3017(2),3013,3009.5(2),2998,2974,1558,1544,1538,1531,1529(2),1521,1516(2), 1512.5(2),1480,1439,1425(2),1416,1407,1371,1356,1351,1341(2),1337,1327,1320, 1309,1288,1262,1257,1233,1225,1186,1147,1109,1091,1079,1074,1065,1045,1035,1024, 1017,993,955,911,905,862,826,776,758,741.5,738,519,472,442,387,325,286,249,235, 214,199,149,136,130,94.2,88.0 REF=Burcat B3LYP/6-31G(d) HF298=395.+/-10. kJ REF=NIST Webbook 2010 {HF298=-95.5 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 & 6000 K 0.64% C10H22O n-Decanol T12/13C 10.H 22.O 1. 0.G 200.000 6000.000 B 158.28108 1 2.06395014E+01 6.59840036E-02-2.37411283E-05 3.82967515E-09-2.28969095E-13 2 3.55352484E+04-7.88647472E+01 1.47195774E+01-2.04404477E-02 2.94196260E-04 3 -3.61564960E-07 1.39572652E-10 4.20766029E+04-2.36677977E+01 4.75073095E+04 4 20324-33-8 C10H22O4 TriPropyleneGlycolMethylEster TPGME SIGMA=1 STATWT=1 IA=40.9703 IB=458.4347 IC=489.5287 Ir(OH)=0.14246 ROSYM=1 V(3)=200. [Ir(CH3)=0.51387 ROSYM=3 V(3)=640 cm-1]x4 Ir(CH3O)=2.082 ROSYM=1 V(3)=900 cm-1 Nu=100,122, 147,152,204,215,235,247,253,257,268,288,305,346.5,398,410,445,461,480.5,503,570, 579,850,864,876,945(2),949,960(2),979,1000,1086,1094,1118,1136,1146,1161(2), 1168,1176,1184.5(2),1198,1210.5,1242,1252,1273.1(2),1292,1342,1361,1387,1400, 1403,1413.5,1427 1431,1438,1441,1455,1467,1504,1515,1522.6(2),1526.3(3),1534(2), 1555(2),1558,2980,2989(2),2996(3),3002,3024,3035,3044,3048(2),3059(2),3108, 3125.3(2),3136,3140,3144.2(2),3753,[21.93,27.69,36.74,58.79,59.11,92.95 INT.ROT] REF=Burcat B3LYP/6-31G(d) HF298=-812.1 kJ REF=NIST 94 {HF298=-815.2 kJ extracted from CURRAN'S THERM Calcul. Comb Flame 162,(2015),2916 Supplement 4; HF298=-821.5 kJ REF=Thergas Benson HF298=-815.1 kJ REF=Thergas Yoneda} Max Lst Sq Error Cp @ 1300 K 0.61%. C10H22O4 TPGME H T 9/15C 10.H 22.O 4. 0.G 200.000 6000.000 B 206.27928 1 2.74128958E+01 6.68590254E-02-2.39220007E-05 3.84941680E-09-2.29928651E-13 2 -1.11748619E+05-1.15097070E+02 1.40009452E+01 3.02187891E-02 1.72769605E-04 3 -2.35263286E-07 9.22433563E-11-1.04296900E+05-2.75702503E+01-9.76743548E+04 4 136250-46-9 C11 linear Singlet Sigma SIGMA=2 STATWT=1 B0=0.00776408 Nu=2274,2236,2125, 2114,1948,1711,1406,1086,970(2),804.6(2),746,641(2),525(2),383,333(2),252(2), 168.4(2),94.35(2),36.34(2) HF0=424.268+/-2. kcal REF=Elke Goos G3B3 calc Max Lst Sq Error Cp @ 1300 K 0.51%. C11 linear SINGl EG8/09C 11. 0. 0. 0.G 200.000 6000.000 B 132.11770 1 1.87252961E+01 1.23291396E-02-4.66007265E-06 7.77713938E-10-4.76289198E-14 2 2.08429983E+05-6.50383883E+01 4.06491662E+00 6.56230883E-02-8.94845675E-05 3 6.89622187E-08-2.20412080E-11 2.12070809E+05 8.12045063E+00 2.15534791E+05 4 140858-33-0 C11H linear radical SIGMA=1 STATWT=2 IB=372 Nu=3321,2237,2210,2165,2106, 2050,1346,1204,968,675,346,625(2),541(1),516(2),473(2),412(2),331(2),246(2), 162(2),88(2) HF298=1530 +/-45. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53. Max Lst Sq Error Cp @ 1300 K 0.44%. C11H T11/07C 11.H 1. 0. 0.G 200.000 6000.000 C 133.12564 1 2.14528759E+01 1.21382334E-02-4.48845641E-06 7.38741485E-10-4.48224972E-14 2 1.76328553E+05-7.60462962E+01 1.36746123E+00 1.09201636E-01-1.98845543E-04 3 1.80917454E-07-6.28444360E-11 1.80183206E+05 1.84543060E+01 1.84015655E+05 4 78950-25-1 C11HN Undecanepentaynenitrile HC10-CN linear SIGMA=1 STATWT=1 IB=495.77 Nu=3330,2256,2218,2204,2177,2146,2116,1340,1172,933,647,331,624(2),490(2), 440(2),425(2),392(2),337(2),290(2),207(2),135(2),73(2),22(2) HF298=1270.+/-100. kJ REF=Dorofeeva & Gurvich 178,(1991),273 Max Lst Sq Error Cp @ 1300 K 0.44%. HC11N T11/07H 1.C 11.N 1. 0.G 200.000 6000.000 C 147.13238 1 2.30823937E+01 1.33492935E-02-4.92020936E-06 8.07975292E-10-4.89440913E-14 2 1.44583835E+05-8.18640746E+01 2.73326096E+00 1.17167656E-01-2.22211128E-04 3 2.08432066E-07-7.38513452E-11 1.48308550E+05 1.27724218E+01 1.52745020E+05 4 104680-84-4 C10H7C*O Naphthaldehyde radical STATWT = 2 Ia = 51.315652 Ib = 100.57912 Ic = 151.92712 NU=3128,3126,3118,3114,3107,3099,3097,1809,1622,1584,1562,1507, 1447,1434,1374,1379,1360,1243,1222,1194,1155,1149,1133,1071,1022,994,962,948, 927,905,854,846,791,782,763,727,723,624,612,523,511,494,459,430,392,327,213,178, 170,153,78.3 REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 41.8 kcal REF = Marinov et al, Comb. Sci. Technol, 116-117,(1996),211. Max Lst Sq Error Cp @ 1300 K 0.55% 1-C10H7C*O Radic T 7/98C 11.H 7.O 1. 0.G 200.000 6000.000 B 155.17598 1 2.27592940E+01 2.95236092E-02-1.08144575E-05 1.76929286E-09-1.06921871E-13 2 1.06007552E+04-9.54682191E+01 2.47024671E-01 6.23078127E-02 3.25268900E-05 3 -9.98773421E-08 4.79264315E-11 1.80787951E+04 2.74600245E+01 2.10344566E+04 4 66-99-9 C10H7CHO Naphthaldehyde Ia = 50.406846 Ib = 104.13646 Ic = 154.54331 Ir = 0.148 ROSYM = 2 V(2) = 4.9 kcal/mole NU=3399,3069,2837,2724,2355,2322, 1945,1811,1775,1713,1631,1588,1579,1517,1460,1411,1404,1373,1347,1252,1221,1218, 1172,1155,1141,1079,1058,1027,971,955,947,921,888,862,806,789,770,758(2),713, 651,616,527,507,492,463,421,389,342,227,206,180,112. REF =NIST Webbook 1997 Hf(298)= 7.3 kcal REF = NIST 1994 Max Lst Sq Error Cp @ 1300 K 0.66% 1-C10H7CHO T 7/98C 11.H 8.O 1. 0.G 200.000 6000.000 B 156.18392 1 2.42593357E+01 3.16036997E-02-1.18467358E-05 1.96728679E-09-1.20096869E-13 2 -7.83388781E+03-1.07718994E+02-3.75140208E-01 6.11007395E-02 4.92528177E-05 3 -1.17296000E-07 5.31810720E-11 8.41138142E+02 2.88322573E+01 3.67348166E+03 4 N/A (74010-34-7 for 2-Ethynyl-1H-Indene) C11H8 1-Ethynyl 1-H-Indene SIGMA=1 STATWT=1 IA=39.7311 IB=87.3606 IC=119.4172 No Internal Rotor Nu=3496,3248,3217,3209,3198,3189,3181,2988, 2239,1662(2),1624,1509,1504,1404,1358,1312,1300,1236.5,1214,1192,1180,1144,1092, 1051,1046,982,972,960,941,897,870.5,852,788,753,746.5,722.5,640,620,609,590,554, 509,493,421,378,357,240.5,219,107,83.20 REF=Burcat B3LYP/6-31G(d) HF298=99.37 kcal REF=Green RMG 2013 C11H8 1-Ethynyl T12/13C 11.H 8. 0. 0.G 200.000 6000.000 B 140.18122 1 2.07862779E+01 3.06761218E-02-1.10873864E-05 1.79807597E-09-1.08007711E-13 2 4.02770719E+04-8.67247863E+01-1.14736767E+00 6.53382081E-02 2.41556204E-05 3 -9.14486432E-08 4.51672639E-11 4.73886308E+04 3.22673016E+01 5.00046401E+04 4 N/A C11H8 7-Ethynyl-1H-Indene SIGMA=1 STATWT=1 IA=48.9186 IB=73.3239 IC=121.7279 Nu=3494,3238,3215(2),3200,3185,3060,3036,2223,1658,1639,1622,1513,1472,1457, 1408,1357,1299,1261,1257,1203,1189,1153,1125,1085,997,971,961,959,954,907,845, 821,813,744,715,638,630(2),611,556,535,527,455,407,384,365,222,199,125.5,120 REF=Burcat B3LYP/6-31G(d) HF298=93.28 kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.58%. C11H8 7-EthynylI T12/13C 11.H 8. 0. 0.G 200.000 6000.000 B 140.18122 1 2.07396738E+01 3.07482657E-02-1.11200609E-05 1.80405060E-09-1.08393522E-13 2 3.72572334E+04-8.65766576E+01-1.18149551E+00 6.81370698E-02 1.36237599E-05 3 -7.82147869E-08 3.96989883E-11 4.42792934E+04 3.18098012E+01 4.69400506E+04 4 7419-60-5 [F&W notation A2CH2-] C11H9 1-C10H7CH2* 1- Naphtyl Methylene radical STATWT = 2 Ia = 41.8986174 Ib = 74.3823227 Ic = 116.2722486 Nu=3193,3128,3121,3118,3106,3105,3099,3096, 3094,1610,1559,1537,1500,1486,1439,1433,1395,1362,1347,1282,1230,1214,1168, 1151,1135,1090,1075,1032,943,941,927,907,862,850,834,779,775,753,718,710,701, 619,566,547,493,492,467,436,433,396,303,232,169,95.8 REF = Curran et al, JPCRD 29,(2000),463 Hf (298)= 65.2 kcal REF = NIST 94 estimate Max Lst Sq Error Cp @ 200 K 0.71% 1-C10H7-CH2* T 7/98C 11.H 9. 0. 0.G 200.000 6000.000 141.19246 1 2.18977539E+01 3.26102636E-02-1.18401218E-05 1.92574628E-09-1.15903442E-13 2 2.24571098E+04-9.41050741E+01-2.53234304E+00 7.32920338E-02 2.02974707E-05 3 -9.36547823E-08 4.70753594E-11 3.02906705E+04 3.79638513E+01 3.28097266E+04 4 N/A C11H9 1-Naphthyl-3-Methyl Radical 1-C10H6*-3-CH3 SIGMA=1 STATWT=2 IA=42.1205 IB=75.0224 IC=117.1429 Ir(CH3)=0.52443 ROSYM=3 V(3)=~700. cm-1 Nu=3277, 3216,3204.5(2),3190.5(2),3186,3181,3178,1665,1610,1586,1547,1538,1491,1483,1434, 1385,1373,1320.5,1265,1241,1202.5,1189,1171,1125,1110.5,1060.5,984,978,964,946, 890,886,868,811,799.5,783,742,737,722,639,585,566,514,508.5,481,454,449,414,316, 242,174 REF=Burcat B3LYP/6-31G(d) HF298=87.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.60%. C11H9 MeNaphthal T11/13C 11.H 9. 0. 0.G 200.000 6000.000 B 141.18916 1 2.06757697E+01 3.29978114E-02-1.19213860E-05 1.93272353E-09-1.16069177E-13 2 3.42587802E+04-8.79526119E+01-2.07498418E+00 6.80090538E-02 2.63761043E-05 3 -9.53060559E-08 4.65647314E-11 4.17116175E+04 3.57867673E+01 4.41824233E+04 4 N/A C11H9 1-Methyl-3-Naphthyl Radical 1-CH3-3-C10H6* SIGMA=1 STATWT=2 IA=43.2308 IB=73.5122 IC=116.2217 Ir(CH3)=0.5214 ROSYM=3. V(3)=980. cm-1 Nu=3216,3204, 3190,3185.5(2),3180,3130,3092,3041,1670,1637,1603,1558.5,1525,1514,1487,1465, 1441,1406,1380,1367,1293.5,1514,1487,1465,1441,1406,1380,1367,1293.5,1255,1223, 1195,1174,1100,1084,1073,1054,1005,989,955,889.5,869,856,842.5,784(2),750,713, 619,575,523,514,483.5(2),445,421,282,250,197,172 REF=Burcat B3LYP/6-31G(d) HF298=87.8 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.60%. C11H9 1-Methyl-3 T 1/14C 11.H 9. 0. 0.G 200.000 6000.000 B 141.18916 1 2.01814719E+01 3.36138496E-02-1.21824834E-05 1.97906412E-09-1.19014231E-13 2 3.43958424E+04-8.47491528E+01-3.88506372E-01 5.81359369E-02 4.40837227E-05 3 -1.08470542E-07 5.01122764E-11 4.15155183E+04 2.89467456E+01 4.41824233E+04 4 90-12-0 [F&W notation A2CH3A] 1-C10H7CH3 1-Methyl-Naphthalene Ia= 43.9442164 Ib= 74.3379622 Ic= 117.7309994 Ir = 0.51387 ROSYM = 3 V(3) = 0.01 kcal/mole Nu= 3107,3074,3016,2982, 2956,2978,2749,2321,1924,1856,1820,1795,1744,1680,1601,1512,1470,1447,1398, (1360),1261,(1252),1211,1166,1109,1102,1084,1077,1049,(1026,1022),960,(948,934, 914,874),858,(846,840),787(2),771,711,699,(616),537,532,490,(462),460,(427,404, 269,241,179,161). REF = NIST Webbook 1997 spectrum HF(298)= 27.75 kcal REF = Speros & Rossini J. Phys. Chem. 64,(1960),1723. Max Lst Sq Error Cp @ 200 K 0.68% 1-C10H7-CH3 T 7/98C 11.H 10. 0. 0.G 200.000 6000.000 B 142.20040 1 2.17939213E+01 3.60214098E-02-1.33228698E-05 2.19304403E-09-1.33071380E-13 2 3.16261439E+03-9.48675403E+01-1.03043715E+00 6.03358177E-02 5.45655719E-05 3 -1.22769251E-07 5.54507327E-11 1.13241014E+04 3.22970611E+01 1.39642625E+04 4 1961-98-4 C11H10 Phenyl-1-Cyclopentadiene C6H5-1-C5H5 SIGMA=1 STATWT=1 IA=27.5177 IB=121.5673 IC=129.1708 Ir(C5H5)=4.9592 ROSYM=2 V(3)=524.6 cm-1 Nu=3247, 3242,3221,3209(2),3199,3191,3181,3173,3005,1662(2),1643,1576,1545,1501,1415, 1371,1360,1322,1261,1232,1214,1210,1192,1133,1122.5,1108,1060,1039,1020,1015, 993,965,953.3(2),945,922,869,859,840,811,776.5,729,721,712,639.5,634,579,507, 417,361,299,288,117,99.4 REF=Burcat B3LYP/6-31G(d) HF298=56.9 kcal NIST 94 Max Lst Sq Error Cp @ 200 K ***1.05%*** C11H10 Phenyl-CPD T10/13C 11.H 10. 0. 0.G 200.000 6000.000 B 142.19710 1 2.04611603E+01 3.59493258E-02-1.30564286E-05 2.12114153E-09-1.27492472E-13 2 1.84334173E+04-8.57209274E+01 1.59197480E+00 3.44021032E-02 1.24037934E-04 3 -2.01415890E-07 8.67315853E-11 2.58905358E+04 2.37537377E+01 2.86330283E+04 4 935459-37-3 (almost) C11H11 1,2-DiHydro-1-Methyl-2-yl-Naphthalene Radical SIGMA=1 STATWT=2 IA=51.4149 IB=68.2726 IC=118.6512 Ir(CH3)=0.52387 ROSYM=3 V(3)=780. cm-1 Nu=3204,3198,3189,3184,3174,3168(2),3131,3118,3044,2969.5,1642,1610,1569,1528, 1510,1507,1479,1449,1414,1398,1367,1325,1298,1284,1241,1210,1186,1181,1147,1103, 1089,1063,1057,988,980,963,947,938,880.5,864,797,791,766,760,723,688,618,569, 515,504,489,470,383,373,279,250.4,201,148.4 REF=Burcat B3LYP/6-31G(d) HF298=49.946 kcal REF=Burcat MOPAC 2000 PM3 Max Lst Sq Error Cp @ 200 K 0.71% C11H11 1,2-DiH-1MeT 1/14C 11.H 11. 0. 0.G 200.000 6000.000 B 143.20504 1 2.08314261E+01 3.82233295E-02-1.38023261E-05 2.23658412E-09-1.34261849E-13 2 1.47618085E+04-8.93521075E+01-8.20807656E-02 5.52057014E-02 7.09959750E-05 3 -1.42508066E-07 6.37432221E-11 2.23286948E+04 2.80106037E+01 2.51336596E+04 4 N/A C11H11 1,7-Dimethyl-1-Indenyl Radical SIGMA=1 STATWT=2 IA=51.4149 IB=68.2726 IC=118.6512 [Ir(CH3)=0.52387 ROSYM=3 V(3)=920. cm-1]x2 Nu=3237,3219,3201, 3183,3174,3125,3121,3100,3076.5,3044,3028,1644,1612,1524,1516,1506,1499,1484, 1476.5,1459,1435,1424,1415,1378,1315.5,1277,1239,1207.5,1191,1118,1081,1059.5, 1057,1041,1031,976,960,949,903,877,823,800,767,734,695,643,605,576,558,496.1(2), 479,320.5,315,247,232,214,191 REF=Burcat B3LYP/6-31G(d) HF298=51.22 kcal REF=Burcat PM3 MOPAC 2000 Max Lst Sq Error Cp @ 1300 K 0.56%. C11H11 1,7-Dimet T 1/14C 11.H 11. 0. 0.G 200.000 6000.000 B 143.20504 1 2.11522722E+01 3.73911716E-02-1.34779884E-05 2.18136059E-09-1.30833012E-13 2 1.55296613E+04-8.93524923E+01 3.63669337E-01 6.34044111E-02 3.89384204E-05 3 -1.04207585E-07 4.86170672E-11 2.26871645E+04 2.53046515E+01 2.57747576E+04 4 766-47-2 C11H12 1-Methyl-1,2-DiHydroNaphthalene SIGMA=1 STATWT=1 IA=45.9767 IB=78.0980 IC=120.8702 Ir(CH3)=0.52387 ROSYM=3 V(3)=920. cm-1 Nu=3211.5, 3201,3189.5,3186,3174,3166,3119,3112,3068,3048,2989,2973,1710,1659,1626,1538, 1531,1526,1505,1498,1439,1435,1393,1372,1348.5,1331,1314,1251,1226,1218,1196.5, 1192,1154,1131.5,1102.5,1074,1043,1009.5,990,978,944,940.6,901,889,845,804.5, 767.6(2),704(2),575(2),521,486,443,414,403,366,295,244,203,144.6 REF=Burcat B3LYP/6-31G(d) HF298=24.97+/-4 kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.70%. C11H12 1Me1,2H,NapT12/13C 11.H 12. 0. 0.G 200.000 6000.000 B 144.21298 1 2.01743849E+01 4.15193368E-02-1.49951597E-05 2.43000405E-09-1.45873091E-13 2 2.16933155E+03-8.74198222E+01 5.99808450E-01 4.88978926E-02 9.06206699E-05 3 -1.60852932E-07 6.97172537E-11 9.69746212E+03 2.45719543E+01 1.25653201E+04 4 18636-55-0 C11H12 1,1-DiMethyl Indene SIGMA=1 STATWT=1 IA=41.0438 IB=84.6528 IC=107.5595 [Ir(CH3)=0.52387 ROSYM=3 V(3)=920. cm-1]x2 Nu=3223,3203,3200, 3190,3178.5,3171,3127.5(2),3111,3106,3042,3038,1658.5(2),1622,1521,1517.5, 1501.8(2),1498(2),1427,1405(2),1354,1312,1282,1233,1209,1185,1161,1149,1107.5, 1091,1048,1035,982,964.5,958,953,939,905.5,888,862,810,769,752,742,682.5,585.5, 573,562,542,459.5,437,323,305,290,279,253,233 REF=Burcat B3LYP/6-31g(d,p) HF298=107.11 kJ REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.60%. C11H12 1,1DiMeIndeT12/13C 11.H 12. 0. 0.G 200.000 6000.000 B 144.21298 1 2.10536751E+01 4.00449942E-02-1.44070989E-05 2.32871095E-09-1.39543240E-13 2 2.44208349E+03-9.10808961E+01-2.26720924E-01 6.35295119E-02 5.04598727E-05 3 -1.20062176E-07 5.51802503E-11 9.89165981E+03 2.69678823E+01 1.28823466E+04 4 N/A C11H12 1,7-DiMethyl Indene SIGMA=1 STATWT=1 IA=51.8718 IB=69.9272 IC=115.2350 [Ir(CH3)=0.52387 ROSYM=3 V(3)=920. cm-1]x2 Nu=3227,3204,3198, 3183,3170,3137,3120.5,3094,3051,3038,2998,1665.5,1637(2),1520,1516(2),1506,1500, 1461,1426.5,1418,1404,1356,1304,1294,1269,1246,1196,1183,1122,1106,1097,1077, 1059,1043,1010,971,967,960,917,902,822,819,786,757,734,652.5,604,581,562,503, 492,465.5,326,299,262,248,203,175 REF=Burcat B3LYP/6-31G(d,p) HF298=99.597 kJ REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.60%. C11H12 1,7DiMeIndeT12/13C 11.H 12. 0. 0.G 200.000 6000.000 B 144.21298 1 2.08432337E+01 4.03138851E-02-1.45224086E-05 2.34931816E-09-1.40858827E-13 2 1.58108175E+03-8.93362603E+01 9.22866894E-01 5.59335352E-02 6.65184813E-05 3 -1.34430676E-07 5.98989622E-11 8.86502788E+03 2.27120397E+01 1.19765566E+04 4 25601-41-6 C11H20O2 Methyl-9-Decenoate CH2=CH(CH2)7COOCH3 SIGMA=1 STATWT=1 IA=27.9549 IB=526.0841 IC=542.3685 Ir(CH3)=0.51387 ROSYM=3 V(3)=480. cm-1 Ir(CH2=CH-)=3.28 ROSYM=1 V(3)=640. cm-1 Ir(CH3O-)=2.082 ROSYM=1 V(3)=700. cm-1 Ir(CH3O-CO-)=13.2174 ROSYM=1 V(3)=270. cm-1 REF=Burcat B3LYP/6-31G(d) Nu=3232,3172,3148,3139,3132,3097,3077,3073,3068,3063,3055.5,3052,3047,3041,3037, 3023.5(2),3019,3012,3009,1826,1729,1524,1511(3),1499,1497,1495.5(2),1482,1474, 1464,1421,1416,1397,1389,1350,1342,1335,1332,1322,1319,1297,1275,1259,1232, 1215,1202,1193,1178,1140,1115,1082,1078,1062,1051,1036,1027,1009,997,957.5,939, 924,911.5,901,830.5,777,748,732,705,646,579,508.5,493,433,370,347,294,235,220, 179,178,135,125.5,116,109,79.2,58.7,[51.2,44.1,29.0,14.8 internal rotation] HF298=-448.32 kJ REF=Green RMG 2013 {HF298=-452.3 kJ REF=NIST 94} Max Lst Sq Error Cp # 6000 K 0.60%. C11H20O2 MethylD T 3/16C 11.H 20.O 2. 0.G 200.000 6000.000 B 184.27530 1 2.52138587E+01 6.16656086E-02-2.21591758E-05 3.57166594E-09-2.13504549E-13 2 -6.71323945E+04-9.84876077E+01 1.44481813E+01 9.63916917E-04 2.44275593E-04 3 -3.15839660E-07 1.24230421E-10-5.98634146E+04-2.12771750E+01-5.39201949E+04 4 112-37-8 C11H22O2 cis-n-Undecanoic acid C10H21C(O)OH SIGMA=1 STATWT=1 IA=108.8774 IB=289.2577 IC=371.2754 Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1 Ir(CH3)=0.52443 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=6.19566 ROSYM=1 V(3)=1200. cm-1 Ir(-COOH)=7.0126 ROSYM=1 V(3)=2100. cm-1 Nu=3753,3128,3110,3106,3099, 3076,3069,3066,3059,3054,3049(2),3045,3041,3037,3026(2),3021,3016(2),3011(2), 1847,1525,1519(2),1515,1509,154.5(2),1500,1497.7(2),1489,1428,1417,1408(2),1395, 1392,1384,1361,1351,1342,1340,1334,1319,1312,1298,1288,1274,1243,1226,1210,1189, 1142,1112,1098,1088,1083,1059,1044,1036,1014,988(2),945,895,884,864,847,824,793, 752,745,735,727,624,588,508,475,434,362,327,304,270,247(2),209,146,123,112,104, 77,72.43 REF=Burcat B3LYP/6-31G(d,p) HF298=-146.5+/-3 kcal REF=Osmont IJCK 39,(2007),481 {HF298=-618.9 kJ REF=NIST 94} HF298(liq)=-736.2 kJ REF=Webbook 2009 Max Lst Sq Error Cp @ 200 K 0.67% C11H22O2 cis-n-U T 7/09C 11.H 22.O 2. 0.G 200.000 6000.000 B 186.29118 1 2.67727282E+01 6.59158045E-02-2.38175225E-05 3.85739192E-09-2.31367545E-13 2 -8.80420210E+04-1.12283280E+02 1.23468495E+01 5.94755698E-03 2.66411984E-04 3 -3.52501588E-07 1.40292232E-10-7.93901624E+04-1.41239189E+01-7.37212415E+04 4 110-42-9 C11H22O2 Methyl-Decanoate C10H19(O)OCH3 SIGMA=1 STATWT=1 IA=16.1139 IB=611.7382 IC=622.6777 [Ir(CH3)=0.51387 ROSYM=3 V3=640. cm-1]x2 Ir(C2H5)=3.1546 ROSYM=1 V(3)=920. cm-1 Ir(CH3O-)=2.082 ROSYM=1 V(3)=900. cm-1 Ir(-COOCH3)=13.2174 ROSYM=1 V(3)=1200. cm-1 Nu=98.34,111,124,136,160, 167,179,183,187,246,279,339,357.5,426,486,513,582,705,739.5(2),752,786,841,902, 904.5,908,981,999,1006,1031,1050(2),1069,1073.5(2),1099,1149.5(2),1185.5,1206, 1224,1227,1254,1260,1297(2),1330,1337,1341,1346,1356.5(2),1375,1407,1425,1428, 1432,1441,1493.2(2),1514(2),1517.3(3),1526(2),1529,1534,1541,1546,1826.5,3011, 3014(3),3025,3032(3),3039.5,3043.2(3),3055,3064,3071,3074.5(2),3098,3106,3110, 3147,3179,[25.35,32.53,36.62,60.96,73.38 int rot] REF=Burcat B3LYP/6-31G(d) HF298=-584.1+/-12.5 kJ REF=Osmont Catoire Golckap IJCK 39,(2007),481 {HF298=-607.1+/-0.5 kJ REF=Freedman Bagby et al M.O.JAOCS 66(11),(1984),1601} Max Lst Sq Error Cp @ 1300 K 0.61%. C11H22O2 MeDecanoaT 9/15C 11.H 22.O 2. 0.G 200.000 6000.000 B 186.29118 1 2.56955245E+01 6.60112903E-02-2.36865362E-05 3.81439655E-09-2.27872656E-13 2 -8.38134569E+04-1.03948341E+02 1.35951758E+01 1.51436946E-02 2.16662053E-04 3 -2.87020812E-07 1.13226691E-10-7.63776173E+04-2.10873640E+01-7.02506822E+04 4 55101-35-4 C11H23-1 n-Undecyl-1 REF=NIST 94 up to 1500 K extrapolated using Wilhoit's polynomials 1600-5000 K. HF298=-64.4 kJ {HF298=-65.98 kJ REF=Greene RMG 2013} Max Lst Sq Error Cp @ 1500 K 0.71%. C11H23 UNDECYL-1 T 4/16C 11.H 23. 0. 0.G 298.150 5000.000 E 155.30032 1 2.91374528E+01 5.77344905E-02-2.13302911E-05 3.71660663E-09-2.46830710E-13 2 -2.22963797E+04-1.17498165E+02 3.20066059E+00 9.25079059E-02 2.21228799E-05 3 -9.49158706E-08 4.60958524E-11-1.28411028E+04 2.64586687E+01-7.74549553E+03 4 1120-21-4 N-C11H24 UNDECANE REF=TRC11/75 TO 1000 K. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. HF298=-64.60 kcal N-UNDECANE T 5/99C 11.H 24. 0. 0.G 200.000 6000.000 C 156.31156 1 3.41070654E+01 5.07865991E-02-1.73797396E-05 2.76048145E-09-1.64248726E-13 2 -4.88486250E+04-1.47546600E+02 1.67589055E+01-1.35771822E-02 3.08216871E-04 3 -4.00562662E-07 1.59274225E-10-3.89076869E+04-3.15628516E+01-3.25077966E+04 4 112-42-5 C11H24O 1-Undecanol C11H23OH NIST 94 data to 1000 K extrapolated to 5000 K using Wilhoit's Polynomials HF298=-100.4 kcal {HF298=-100.9 kcal REF=Zavitsas et al JOC 75,(2010),6502} Max Lst Sq Error Cp @ 700 & 1000 K 0.44% C11H24O 1-undeca T11/10C 11.H 24.O 1. 0.G 298.150 5000.000 E 172.30766 1 2.83483225E+01 6.49591900E-02-2.40242971E-05 4.18478825E-09-2.78079701E-13 2 -6.49916636E+04-1.10733231E+02 2.32573613E+00 1.08965856E-01-1.10003509E-05 3 -5.95482286E-08 3.21188568E-11-5.58598588E+04 3.16508936E+01-5.05229532E+04 4 140841-49-2 C11N CyanoUndecyl Radical *C10-CN SIGMA=1 STATWT=2 IB=490. Nu=2329,2325(2), 2312,2299,2255,1344,1186,954,667,343,488(2),364(2),354(2),350(2),322(2),287(2), 206(2),137(2),75(2),28(2) HF298=1500.+/-150. kJ estim REF=Dorofeeva & Gurvich Thermochim. Acta 197,(1992),53 Max Lst Sq Error Cp @ 1300 K 0.44%. C11N Cyanoundecy T11/07C 11.N 1. 0. 0.G 200.000 6000.000 C 146.12444 1 2.19552035E+01 1.17600198E-02-4.36484250E-06 7.19810622E-10-4.37223031E-14 2 1.72807909E+05-7.41286382E+01 5.58922724E+00 9.87215360E-02-1.93152416E-04 3 1.85919095E-07-6.70509731E-11 1.75723948E+05 1.37450899E+00 1.80407504E+05 4 140415-80-1 C12 linear singlet SYMNO=2 STATWT=1 IB=469.7074 Nu=2215,2185,2124,2006,1997, 1827,1573,1293,998,994,907,867,776,692,684,620,570,525,433,399,350,305,280,227, 217,149,144.5,82.19,80.0,31.65 REF=Elke Goos B3LYP/6-31G(d) HF0=453.+/-3. kcal REF=Burcat linear extrapolation of C5-C11 {HF298=309.9 kcal REF=NIST 94} Max Lst Sq Error Cp @ 1300 K 0.51% C12 linear singletT 8/09C 12. 0. 0. 0.G 200.000 6000.000 B 144.12840 1 2.07582392E+01 1.33209845E-02-5.04845835E-06 8.43988026E-10-5.17485840E-14 2 2.22294125E+05-7.44917729E+01 4.11713131E+00 7.44613365E-02-1.03688590E-04 3 8.11766777E-08-2.62435509E-11 2.26400288E+05 8.41102898E+00 2.30169333E+05 4 140415-80-1 C12 linear triplet SIGMA=2 STATWT=3 IB=469.4454 Nu=2210,2186,2112,2001,1983, 1817.5,1570,1292,998,901(2),797.4(2),684,636.7(2),533.8(2),414.4(2),351, 296.2(2),221(2),146.8(2),80.58(2),30.31(2) REF=Elke Goos B3LYP/6-31G(d) HF0=465.+/-3. kcal REF=Burcat linear extrapolation of C2-C10 Max Lst Sq Error Cp @ 1300 K 0.50% C12 linear TripletT 8/09C 12. 0. 0. 0.G 200.000 6000.000 B 144.12840 1 2.09468283E+01 1.31410541E-02-4.98096867E-06 8.32784821E-10-5.10651127E-14 2 2.28318550E+05-7.42485558E+01 3.77676176E+00 7.82630274E-02-1.13361504E-04 3 9.10352536E-08-2.98249057E-11 2.32458625E+05 1.08023269E+01 2.36227494E+05 4 N/A C12D9 O-BIPHENYL RADICAL D9 STATWT=2 SIGMA=1 IA=33.21 IB=170.83 IC=194.34 IR=8.285 ROSYM=2 V(2)=1500 cal NU=2287,2280,1571,1412,1188,960,869,835,688,300, 2286,2218,1531,1328,1266,1010,826,790,565,110,832,744,627,540,466,160,790,652, 346,2288,2284,2281,1568,1346,983,846,816,590,2285,2279,1566,1345,1272,1070,840, 835,589,355,775,646,539,500,393,232,660,300 HF298=386.5 KJ REF=BURCAT ZELEZNIK & MCBRIDE NASA TM-83800 1985 Max Lst Sq Error Cp @ 1300 K 0.66% O-C12D9 Biphenyl T 1/10C 12.D 9. 0. 0.G 200.000 6000.000 B 162.25532 1 2.90782056E+01 3.03358844E-02-1.15655516E-05 1.94001026E-09-1.19199100E-13 2 3.35774001E+04-1.29481885E+02-5.22993331E+00 1.21119874E-01-9.03793429E-05 3 1.95114373E-08 4.64731487E-12 4.34186486E+04 4.90844779E+01 4.64850003E+04 4 1486-01-7 C12D10 BIPHENYL D10 STATWT=1 SIGMA=4. IA=34.79 IB=171.43 IC=196.03 IB=8.697 ROSYM=2 V(2)=1500. cal NU=SAME AS FOR C12D9 AND ADDITIONAL 2284, 952,783 HF298=138.41 KJ REF=BURCAT ZELEZNIK & MCBRIDE NASA-TM-83800 1985. Max Lst Sq Error Cp @ 1300 K 0.66%. C12D10 Biphenyl T12/09C 12.D 10. 0. 0.G 200.000 6000.000 B 164.26942 1 2.98176585E+01 3.24490116E-02-1.23507696E-05 2.06973935E-09-1.27092748E-13 2 3.26535939E+03-1.36506693E+02-5.89373392E+00 1.24809073E-01-8.68838863E-05 3 1.13987406E-08 8.42835415E-12 1.35977538E+04 4.98368352E+01 1.66468018E+04 4 140841-48-1 C12H linear radical SIGMA=1 STATWT=2 IB=483. Nu=3321,2238,2216,2178,2127, 2075,2048,1301,1134,900,622,318,624(2),541(2),520(2),484(2),432(2),361(2), 306(2),216(2),140(2),75(2),28(2) HF298=1670.+/-50 kJ REF=Dorofeeva & Gurvich Thermochim Acta 197,(1992),53. Max Lst Sq Error Cp @ 1300 K 0.45%. C12H linear T11/07C 12.H 1. 0. 0.G 200.000 6000.000 C 145.13634 1 2.30806117E+01 1.34206335E-02-4.96333240E-06 8.16922532E-10-4.95654519E-14 2 1.92591470E+05-8.29343931E+01 1.27723160E+00 1.20980448E-01-2.23986699E-04 3 2.06179835E-07-7.21455457E-11 1.96701199E+05 1.91995806E+01 2.00853688E+05 4 32597-33-4 C12H2 Dodecahexayne linear SIGMA=2 STATWT=1 IB=492. Nu=3321(2),2238,2174, 2059,1300,896,316,2214,2120,2044,1131,619,625(4),542(2),482(2),354(2),213(2), 73(2),520(2),428(2),310(2),137(2),27(2) HF298=1340+/-100. kJ REF=Dorofeeva & Gurvich Thermochim. Acta 278,(1991),273 Max Lst Sq Error Cp @ 1300 K 043%. C12H2 T11/07C 12.H 2. 0. 0.G 200.000 6000.000 C 146.14428 1 2.39896191E+01 1.50480758E-02-5.49346013E-06 8.96602897E-10-5.40893491E-14 2 1.52533908E+05-8.93766685E+01-1.43788613E-01 1.34590515E-01-2.47397494E-04 3 2.25496083E-07-7.81585665E-11 1.57001800E+05 2.34002099E+01 1.61164037E+05 4 58802-20-3 C12H4OCl4 2,3,6,7 Tetra-Chloro-Dibenzo-Furan SIGMA=1 IA=96.411819 IB= 613.4173648 IC=709.82918 NU=3052(3),3051,1623,1595,1584,1551,1488,1473, 1412,1379,1330,1311,1262,1244,1232,1215,1125,1099,1036,981,975,948,926,903,836, 822,796,777,760,732,709,685,676,654,629,577,565,506,473,442,407,392,369,330,282, 260,234,218,186,173,168,126,118,58,53 REF=Dorofeeva private communication HF298=-50.+/-10. kJ REF=Dorofeeva, Iorish, Moiseeva J. Chem. Eng. Data (1999) 44,516-523. Max Lst Sq Error Cp @ 1300 K 0.50 %. C12H4Cl4O 2367 T 7/02C 12.H 4.O 1.CL 4.G 200.000 6000.000 B 305.97036 1 3.37203056E+01 2.59531836E-02-9.73623386E-06 1.61792141E-09-9.88243946E-14 2 -1.99774739E+04-1.46328547E+02 8.35008122E-01 1.05239112E-01-5.23532685E-05 3 -2.50611331E-08 2.27966335E-11-1.04387906E+04 2.60267825E+01-6.01358348E+03 4 64560-17-4 C12H4Cl4O 2,4,6,8 Tetra-Chloro-Dibenzo-Furan SIGMA=2 IA=197.9089427 IB=445.5922441 IC=653.5011868 NU=3053(2),3051,3050,1624,1588,1582,1542,1489, 1474,1404,1378,1333,1309,1265,1254,1244,1214,1129,1086,1000,967,952,910,890,884, 879,851,825,815,769,768,742,701,683,640,574,568,568,547,401(2),392,386,367,363, 315,231,219,209,194,170,166,145,105,78,39 REF=Dorofeeva private communication HF298=-58.+/-10. kJ REF=Dorofeeva, Iorish, Moiseeva J. Chem. Eng. Data (1999) 44,516-523. Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.50 %. C12H4Cl4O 2468 T 7/02C 12.H 4.O 1.CL 4.G 200.000 6000.000 B 305.97036 1 3.37653037E+01 2.59089918E-02-9.71934006E-06 1.61507981E-09-9.86493891E-14 2 -2.09499311E+04-1.46904227E+02 1.21277591E+00 1.03027906E-01-4.71999359E-05 3 -3.02796418E-08 2.47102816E-11-1.14514343E+04 2.40113931E+01-6.97575684E+03 4 33423-92-6 and 42430-90-0 C12H4O2Cl4 1,3,6,8 Tetra-Chloro-Dibenzo-Dioxin SIGMA=2 STATWT=1 IA=179.4697 IB=533.1979 IC=712.6965 NU=3249(2),3247(2),1670,1652,1619(2),1516,1511,1459, 1444,1355,1340,1327,1270,1249,1243,1218,1196,1115.5(2),989,964,867.5(2),866, 857,852(2),826,702(2),682,669,590,576(2),564,538,535,486,463,409,402,371,357, 351,298,248,223,203,198,159,156,155,128,105,49,21 HF298=-174.10 kJ HF0=-158.93 REF=Janoshck Comb. & Flame 145,(2006),282 {HF298=-173.0+/-15. kJ REF=Dorofeeva, Iorish, Moiseeva J. Chem. Eng. Data 44,(1999),516-523. HF298=128.7+/-17 kJ REF= Dorofeeva et al. JPC 107 (2003) 2848} Max Lst Sq Error Cp @ 1300 K 0.49 %. C12H4Cl4O2 1368 T 6/06C 12.H 4.O 2.CL 4.G 200.000 6000.000 B 321.96976 1 3.55053985E+01 2.68390630E-02-1.00113651E-05 1.65787133E-09-1.01035932E-13 2 -3.54737800E+04-1.53759005E+02 1.29813987E+00 1.15771869E-01-7.76579930E-05 3 2.21455916E-09 1.22633571E-11-2.57960988E+04 2.41502142E+01-2.09392977E+04 4 62470-53-5 C12H4O2Cl4 1,3,7,9 Tetra-Chloro-Dibenzo-Dioxin SIGMA=2 STATWT=1 IA=174.1332 IB=533.1301 IC=707.2904 NU=3248(2),3246(2),1669,1652,1625,1613,1519,1509, 1459,1442,1355,1339,1327,1273,1250,1240,1220,1193,1116(2),994,946,897,866(2), 852,851(2),790,772,682,669,639,589,576(2),567,541,535(2),421,416,392,383,363, 343,300,257,215,208,187,162,161,145,141,103,43,24 HF298=-174.13 kJ HF0=-158.96 REF=Janoshck Comb. & Flame 145,(2006),282 {HF298=127.5 kJ REF= Dorofeeva et al. JPC 107 (2003) 2848} Max Lst Sq Error Cp @ 1300 K 0.49 %. C12H4Cl4O2 1379 T 6/06C 12.H 4.O 2.CL 4.G 200.000 6000.000 B 321.96976 1 3.55069442E+01 2.68393811E-02-1.00118671E-05 1.65799366E-09-1.01044957E-13 2 -3.54788626E+04-1.53818727E+02 1.29548075E+00 1.15738400E-01-7.75000794E-05 3 2.00768429E-09 1.23499211E-11-2.57984538E+04 2.41214720E+01-2.09429058E+04 4 1746-01-6 C12H4O2Cl4 2,3,7,8 Tetra-Chloro-Dibenzo-Dioxin SIGMA=4 STATWT=1 IA=96.39084 IB=752.11956 IC=847.4184 NU=3235.5(4),1683,1648,1629,1613,1531,1519,1427,1401, 1349,1346,1320,1269,1261,1244,1192,1188,1135,1132,992,938,900,884(2),852(2),794, 762,693,668,664,652,645,625(2),559,542,499,459,451,448,392.5(2),382,328,286,258, 230,222,200,185.3,173,138.3,113.35(2),49.43,20.07 REF=Mhin, Choi & Choi JACS 123, (2001),3584-supplement. { HF298=-164.0+/-15. kJ REF=Dorofeeva, Iorish, Moiseeva J. Chem. Eng. Data (1999) 44,516-523.} HF298=136.1+/-10. kJ REF= DOROFEEVA et al JPC 107 (2003),2848 Max Lst Sq Error Cp @ 1300K .49 %. C12H4O2Cl4 2378 T 8/03C 12.H 4.O 2.CL 4.G 200.000 6000.000 C 321.97336 1 3.55551539E+01 2.68113836E-02-1.00051732E-05 1.65726833E-09-1.01016088E-13 2 -3.09230657E+04-1.55001248E+02 8.42161972E-01 1.18543424E-01-8.34715750E-05 3 7.54873814E-09 1.04548677E-11-2.11713374E+04 2.51859725E+01-1.63689742E+04 4 591755-80-5 C12H4Cl4O3 Dibenzo-p-Dioxine 1,3,6,8-tetrachloro-2-ol SIGMA=1 STATWT=1 Ia=183.06492 Ib=587.55552 Ic=770.61573 Ir(OH)==0.13643 V(2)=1116.8 cm-1 ROSYM=2 Nu=3855,3062,3058,3057,1800,1795,1766,1761,1637,1611,1598,1555,1512, 1426,1404,1337,1330,1326,1289,1241,1174,1114,1105,1033,957,940,932,922,902,839, 800,768,729,725,690,661,626,587,565,535,527,514,452,403,401,378,362,343,314, 299,289,274,203(2),198,169,158.4,149.2,112.4,106.3,92.9,41.9 REF=PM3 HF298=-295.37 kJ REF=DOROFEEVA J.CEData 44,(1999),516 + Bozzelli's increments Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.51%. C12H4Cl4O3 1368 T 7/02C 12.H 4.O 3.CL 4.G 200.000 6000.000 B 337.97276 1 3.65131711E+01 2.81939174E-02-1.05065989E-05 1.73890011E-09-1.05936213E-13 2 -5.03536098E+04-1.58210338E+02 1.91091018E+00 1.26862273E-01-1.12283816E-04 3 4.42202105E-08-4.87612341E-12-4.08260774E+04 2.00659755E+01-3.55246431E+04 4 177182-71-7 C12H4Cl5O2 Radical 2',4,4',6,6'-pentachlorosporol[1,3-benzodioxole-2,1'- cyclohexa[2,5]diene]-4'-yl SIGMA=1 STATWT=2 IA=192.7335 IB=640.2686 IC=650.6940 Nu=3255,3246,3238,3237,1664,1651,1595,1515,1492,1457,1385,1384, 1387,1282,1268,1236,1218,1160,1132,1117,1102,1051,988,904,885,883,872,857,840, 835,809,787,760,701,674,646,580,579,565,535,524,523,457,421,412,384,370,346,300, 262,256,251,212,193,188,183.158,141,140,101,53,27,23 HF298=-95.55+/-10. kJ REF=Janoshck Comb & Flame 145,(2006),282 G3MP2B3 calc {HF298=-50.2 kJ AM1 UHF REF=Tuppurainen Chemosphere 32,(1996),1349} Max Lst Sq Error Cp @ 1300 0.46%. C12H4CL5O2 radicalT 6/06C 12.H 4.O 2.CL 5.G 200.000 6000.000 B 357.42246 1 3.90488533E+01 2.63532964E-02-9.83705879E-06 1.62981266E-09-9.93615690E-14 2 -2.71547701E+04-1.68020684E+02 2.17883527E+00 1.25031549E-01-8.92998192E-05 3 6.87135977E-09 1.23136174E-11-1.69292741E+04 2.28710780E+01-1.14919580E+04 4 574003-31-9 C12H4O2Cl5 2,4-dichloro-phenoxy-1'3'5'-trichloro-phenyl-6-2'-ether Radical Cl2C6H2(O*)-O-C6H2Cl3 SIGMA=1 STATWT=2 IA=210.7749 IB=661.5680 IC=673.9480 [Ir(tcb)=84.51393 Ir(dcp)=74.007 (V(2)=1116. cm-1)x2 REF=PM3] Nu=3249,3247,3242,3241,1624,1609,1599,1547,1494,1484,1451,1423,1381,1336,1316, 1274,1242,1231,1175,1151,1099,1097,971,877,872,870,868,865,850,814,791,742,736, 705,641,580,572,566,523,505,483,455,434,404,377,376,345,321,310,286,223,210,198, 195,186,152,148,136,92,82,34 HF298=125.9 kJ REF=Janoshck Comb & Flame 145, (2006),282 {HF298=-30.62+/-6. kcal REF=NIST 94 est+ Dorofeeva 1,3-Cl correction Burcat et al JPCRD 32 (2003),443} Max Lst Sq Error Cp@ 1300 K 0.44%. C12H4CL5O2 Radic T 6/06C 12.H 4.O 2.CL 5.G 200.000 6000.000 B 357.42246 1 3.86927487E+01 2.46951402E-02-9.19368398E-06 1.52063929E-09-9.26000752E-14 2 -3.03897231E+04-1.61484909E+02 3.06138139E+00 1.26333861E-01-1.06851676E-04 3 3.01580152E-08 2.92066254E-12-2.07870486E+04 2.15390241E+01-1.51422032E+04 4 574003-32-0 C12H4O2Cl6 2,4,6 trichloro-cyclohexa-3,5-diene-1-quinol-2,2-1',3',5' trichloro- phenyl-ether SYMNO=1 STATWT=1 IA=263.4686 IB=634.0764 IC=694.3572 [Ir(TCP)=72.5050 Ir(TCP-O-)=133.1776 ROSYM=2 (V(2)=1116. cm-1)x2 REF=PM3] NU=3249(2),3248,3235,1793,1693,1620(2),1620,1603,1478,1421,1372,1333,1312,1275, 1238,1229,1159,1154,1135,1098,1063,939,919,880,869,867,855,815,812,802,764,731, 703,638,621,579,569,545,527,476,448,436,404,378,376,359,348,335,322,292,223,209, 206,196,190,171,159,154,141,107,89,58,37 HF298=-201.95+/-10 kJ REF=Janoshck Comb & Flame 145,(2006),282 {HF298=~-35.0 kcal REF=PM3 + PM3-UHF HF very rough estimation. Burcat et al JPCRD 32 (2003),443} Max Lst Sq Error Cp @ 1300 K .42% C12H4CL6O2 tric T 6/06C 12.H 4.O 2.CL 6.G 200.000 6000.000 B 392.87516 1 4.14556431E+01 2.49088520E-02-9.27108761E-06 1.53320420E-09-9.33551984E-14 2 -4.03861398E+04-1.74310475E+02 3.28452396E+00 1.41318786E-01-1.38658405E-04 3 5.99058625E-08-7.31751084E-12-3.04392153E+04 1.99984853E+01-2.42888637E+04 4 244037-23-8 C12H4CL6O2 C6HCL3OH-C6HCL3OH 2,4,6,2',4',6'-hexachloro-biphenyl-3,3'-diol. SIGMA=2 IA=225.75674 IB=649.18009 IC=662.57204 (Ir(OH)=0.14248 ROSYM=2 V(2)=1116.8 cm-1)x2 Ir(tcp-tcp)=66,590 ROSYM=2 V(2)=1116 cm-1 NU=3622,3617, 3005,3003,1776,1751,1737,1732,1657,1566,1563,1539,1484,1431,1418,1382,1265,1263, 1227,1182,1167,1125,1081,955,953,905,818,814,802,773,730,726,700,694,628,612, 609,596,561,543,539,455,413,392,378,370,358(2)327,326,303,300,234,198,195,188, 168,167,138.7,106.3,105.7,93.3,90.8 HF298=-76.94+/-8.kcal REF=THERM ESTIMATE. Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.45% C12H4CL6O2 T 7/02C 12.H 4.CL 6.O 2.G 200.000 6000.000 B 392.87876 1 4.05461312E+01 2.56337627E-02-9.51429616E-06 1.57080093E-09-9.55422998E-14 2 -5.44633251E+04-1.75242091E+02 1.01096879E+00 1.60030359E-01-1.94327598E-04 3 1.24220560E-07-3.27934340E-11-4.46448886E+04 2.31584095E+01-3.87174903E+04 4 591755-81-6 C12H5Cl3O3 DIBENZO-DIOXINE-2,4,7-TRICHLORO-9-OL SIGMA=1 STATWT=1 IA=139.99955 IB=516.76912 IC=656.57445 Ir(OH)=0.1425 V(2)=1116. ROSYM=2 NU=38804,3129, 3053,3041,1811,1802,1770,1763,1663,1629,1597,1552,1485,1448,1412,1385,1353,1344, 1311,1277,1202,1169,1144,1109,1003,945,933,926,921,908,898,854,763,732,721,713, 621,580,569,567,563,533,531,501,463,392,368,356,344,302,271,257,205(2),195,173, 172,154.2,119.3,113.1,53.9 REF=PM3 calc HF298=-348.99 kJ REF=Dorofeeva J.CEData,44,(1999),516 + Bozzelli's increments. Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.53%. C12H5OCl3O3 T 7/02C 12.H 5.O 3.CL 3.G 200.000 6000.000 B 303.52800 1 3.39369877E+01 3.03479314E-02-1.12471012E-05 1.85475240E-09-1.12714824E-13 2 -5.61302876E+04-1.47572708E+02 1.31429187E+00 1.16707532E-01-8.54167896E-05 3 1.75329916E-08 4.64182974E-12-4.68346313E+04 2.20874195E+01-4.19733021E+04 4 591755-82-7 C12H5Cl4O2 Radical 2,4-dichlorophenoxy-1'4'-dichlorophenyl-6-2'-ether STATWT=2 SIGMA=1 IA=187.95423 IB=618.62154 IC=651.94394 Ir(dcp)=79.988 ROSYM=2 V(2)=1116 cm-1. Ir(dcb)=48.609 ROSYM=2 V(2)=1116 cm-1 NU=3069,3060,3054, 3048,3036,1879,1773,1760,1674,1644,1576,1523,1432,1409,1382,1312,1300,1273,1186, 1170,1159,1128,1095,1065,994,974,935,928,913,905,879,857,787,768,745,722,664, 617,571,540,534,502,482,444,410,393,391,368,343,320,284,257,214,195,174,161,155, 130,111,52.4,33.79 REF=PM3 HF298=-20.44+/-6 kcal REF=NIST 94 estimate + Dorofeeva's 1,3-Cl increments. Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.49%. C12H5CL4O2 RAD T 7/02C 12.H 5.O 2.CL 4.G 200.000 6000.000 B 322.98130 1 3.52447272E+01 2.79218605E-02-1.03851978E-05 1.71610191E-09-1.04418334E-13 2 -2.45877120E+04-1.44677645E+02 3.38993539E+00 1.11904345E-01-7.74499372E-05 3 6.65933244E-09 9.88939812E-12-1.56038201E+04 2.07711496E+01-1.02857486E+04 4 N/A C12H5Cl4O3 Benzo-p-Dioxine-hexa-3,5,-diene-2-yl-1-ol-1,3,6,8-tetrachloro Radical STATWT=2 SIGMA=1 IA=190.5625 IB=565.80715 IC=723.24222 IR(OH)=0.1364 ROSYM=2 V(2)=1116. cm-1 NU=3887,3068,3061,3057,3056,1788,1784,1775,1672,1608, 1565,1497,1440,1412,1379,1361,1327,1317,1274,1247,1194,1173,1125,1103,1101,993, 943,930,925,913,885,878,855,765,731,712,685,621,607,566,564,541,536,511,485,460, 414,401,373,352,343,303,294,275,247,217,194,177.4,168.6,153.4,131,108.2,98.9, 78.9,31.5 REF=PM3-UHF HF=-103.35+/-15. kcal very rough estimation combination Dorofeeva J.CEData,44,(1999),516 + Bozzelli's increments. Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.49% C12H5CL4O3 Rad T 7/02C 12.H 5.O 3.CL 4.G 200.000 6000.000 B 338.97710 1 3.78627024E+01 2.95127522E-02-1.09455092E-05 1.80598949E-09-1.09795646E-13 2 -6.73987047E+04-1.64422619E+02 1.68663349E+00 1.30749832E-01-1.08062036E-04 3 3.28510707E-08 9.00638451E-13-5.74323575E+04 2.21930259E+01-5.20074424E+04 4 591768-88-6 ? C12H5Cl4O3 Benzo-p-Dioxine-hexa-1,4-diene-2-yl-1,3,6,8-tetrachloro Radical STATWT=2 SIGMA=1 IA=187.92913 IB=582.17979 IC=756.07331 IR(OH)=0.1364 ROSYM=2 V(2)=1116. cm-1 NU=3888,3062,3059,3051,2852,1791,1785,1745,1653,1616, 1565,1514,1415,1370,1359,1348,1335,1325,1308,1301,1204,1174,1111,1090,1044,1014, 1011,953,941,922,917,900,839,804,735,727,716,666,623,623,620,576,566,535,512, 474,449,401,372,365,349,344,309,274,264,227.9,203.6,198.2,191.8,166.3,155.9, 148.6,119.2,92.1,58.29,43.59 REF=PM3 HF298=-76.91+/-15. kcal very rough estimate from Dorofeeva J.CEData,44,(1999),516 + Bozzelli's increments. Burcat et al JPCRD 32 (2003),443 Max Lst Sq Error Cp @ 1300 K 0.49% C12H5O3CL4 DOH2 T 7/02C 12.H 5.O 3.CL 4.G 200.000 6000.000 B 338.97710 1 3.77083528E+01 2.97513020E-02-1.10549800E-05 1.82623859E-09-1.11115340E-13 2 -5.41069240E+04-1.63825524E+02 2.53394872E+00 1.22701309E-01-8.73952730E-05 3 1.16842390E-08 8.59557448E-12-4.41665971E+04 1.89081184E+01-3.87023938E+04 4 94888-09-2 C12H5Cl5O2 2,4-dichloro-phenol-trichloro-1',3',5'-phenyl-6-6'ether Cl2C6H2(OH)-O-C6H2Cl3 SIGMA=1 STATWT=1 IA=229.0456 IB=614.6635 IC=700.9105 [Ir(tcb)=84.797 Ir(dcp)=73.905 Ir(OH)=0.1364 (V(2)=1116.cm-1)x3 REF=PM3] Nu=3692,3249(2),3246(2),1648,1623,1619,1599,1517,1478,1448,1421, 1362,1321,1311,1280,1257,1232,1174,1154,1117,1099,955,887,883,871,869,865, 855,808,767,749,707,700,634,595,577,571,548,523,491,446,436,432,407,379,376,351, 332,298,279,237,208,206,200,190,158,145,143,111,88 HF298=-265.59 kJ REF=Janoshck Comb & Flame 145,(2006),282 {HF298=-59.79+/-5. kcal REF=NIST 94 est + Dorofeeva 1,3-Cl correction + Bozzelli ortho-Cl-OH correction. Burcat et al JPCRD 32 (2003),443} Max Lst Sq Error Cp @ 1300 K 0.42%. C12H5CL5O2 PD G T 6/06C 12.H 5.O 2.CL 5.G 200.000 6000.000 B 358.43040 1 3.93301185E+01 2.59457621E-02-9.55020170E-06 1.56833926E-09-9.50503885E-14 2 -4.74285426E+04-1.68151046E+02 8.48844554E-01 1.44016817E-01-1.41332334E-04 3 6.10017313E-08-7.33609050E-12-3.74655584E+04 2.74873182E+01-3.19429527E+04 4 133617-92-2 ?? C12H6Cl2O 1,6 DiChloroDibenzoFuran SIGMA=1 STATWT=1 IA=93.59345 IB=245.04105 IC=338.6345 NU=3237,3230,3224,3220,3202,3200,1677,1645,1632,1620,1524,1511, 1462,1454,1394,1370,1307,1282,1264,1226,1199,1172,1166,1093,1084,1050,972,967, 941,907,893,865,861,795,785,750,729,710,673,593,589,577(2),540,506,487,411,386, 336,330,304,228,180,179,133,99,66 HF298=5.2+/-24.7 kJ HF0=25.245 kJ REF=Zhu & Bozzelli JPCRD 32,(2003), 1713-1735. Max Lst Sq Error Cp @ 1300 K .53% 1,6-dichlorodibe T03/04C 12.H 6.CL 2.O 1.G 200.000 6000.000 B 237.08084 1 2.81578763E+01 3.03232866E-02-1.11703384E-05 1.83469653E-09-1.11185273E-13 2 -1.18306517E+04-1.22613443E+02-2.21247366E-01 8.28615357E-02 5.27378281E-06 3 -8.18593533E-08 4.29796179E-11-2.89667449E+03 2.97876049E+01 6.25412682E+02 4 38178-38-0 C12H6Cl2O2 1,6-DiChloroDibenzoDioxin SIGMA=2 STATWT=1 IA=100.29268 IB=291.14376 IC=391.43551 NU=3232(2),3225(2),3208,3207,1673,1660,1630,1625, 1529,1516,1506,1488,1366,1340,1336,1277,1252,1250,1215,1196,1175,1165,1096,1090, 964,959(2),924,892,891,857,830,775,774,705,693,681,666,617,558,550,546,537,533, 517,432,415,367,356,307,280,248,214,174,155,136,57,31 HF298=-89.3+/-26.6 kJ HF0=-67.92+/-26.6 kJ REF=Zhu & Bozzelli JPCRD 32,(2003),1713 {HF298=-86.2+/- 30.0 kJ REF=Dorofeeva & Youngman JPC-A,107,(2003),2848} Max Lst Sq Error Cp @ 1300 K 0.53 %. C12H6CL2O2 T02/04C 12.H 6.CL 2.O 2.G 200.000 6000.000 B 253.08024 1 3.05265612E+01 3.09553854E-02-1.14148452E-05 1.87613213E-09-1.13750031E-13 2 -2.40176018E+04-1.33835136E+02-4.61821759E-01 9.62418938E-02-2.03839914E-05 3 -5.84410503E-08 3.48744532E-11-1.46011026E+04 3.07817718E+01-1.07402601E+04 4 70870-59-6 C12H6Cl4O2 2,4-Dichlorophenol-6-2'-1',4'-Dichlorophenyl Ether SIGMA=1 STATWT=1 IA=182.571414 IB=604.682426 IC=676.9218 Ir(dcp)=48.6075 Ir(dcb)=79.9177 Ir(OH)=0.1369 (V(2)=1116 cm-1)x3 NU=3854,3071,3062,3061,3055,3046,1780,1773, 1769,1761,1622,1581,1566,1525,1450,1427,1383,1348,1328,1289,1187,1174,1171,1129, 1106,1067,1001,987,939,936,923,904,895,860,788,746,736,720,663,615,576,563,548, 524,474,442,411,399,392,375,353,321,302,268,258,221,199,189,164,154,142,107,85.8 HF298=-49.61 kcal REF=estimated from NIST94 + Dorofeeva & Bozzelli corrections. Burcat et al JPCRD 32 (2003),443Max Lst Sq Error Cp @ 1300 K 0.48%. C12H6CL4O2 T 7/02C 12.H 6.O 2.CL 4.G 200.000 6000.000 C 323.98564 1 3.56559433E+01 2.93270279E-02-1.07879184E-05 1.77037207E-09-1.07228492E-13 2 -3.94205538E+04-1.49929054E+02 2.02056763E+00 1.25248291E-01-1.05426156E-04 3 3.37523170E-08 2.63176879E-13-3.02692977E+04 2.30604963E+01-2.49645788E+04 4 304905-17-7 C12H7 C10H7CC* 1-Ethynyl Naphthalene Radical STATWT = 2 Ia = 56.378083 Ib = 87.350853 Ic = 143.58234 NU=3143,3132,3123,3122,3113,3103,3102,1805, 1604,1558,1541,1503,1438,1429,1393,1374,1324,1255,1221,1198,1163,1151,1132,1076, 1030,1015,967,948,934,895,861,848,788,779,755,723,648,628,557,526,523,471,452, 437,411,328,306,184,165,118,92.2 REF = Curran et al. 29,(2000),463. Hf(298)= 166.1 kcal REF = NIST 1994 Max Lst Sq Error Cp @ 200 K 0.56 1-C10H7-CC* Radi T 7/98C 12.H 7. 0. 0.G 200.000 6000.000 B 151.18758 1 2.28546479E+01 2.94181299E-02-1.07719402E-05 1.76194604E-09-1.06462481E-13 2 7.31301345E+04-9.62295750E+01-1.91438001E-01 6.57353329E-02 2.42664513E-05 3 -9.15358223E-08 4.48817973E-11 8.06649452E+04 2.89829391E+01 8.35842882E+04 4 943317-46-2 [F&W notation A3R5-] C12H7 5-Acenaphthynyl radical SIGMA=1 STATWT=2 IAIBIC=463. Nu=3224,3204, 3191,3177,3173,3164,3159,1650,1632,1603,1531,1488,1478,1443,1413,1376,1356,1326, 1259,1218,1210,1188,1119,1100,1060,1032,1015,982,943,933,924,867,825,808,795, 778,729,690,674,667,610,561,559,608,472,445,429,380,236,212,155 HF298=525.3 kJ REF=Blanquart & Pitsch JPC A 111 (2007),6510 G3(MP2) calc {HF298=522.2 kJ REF=Rossi IJCK 40,(2008),395; HF298=538.27 kJ REF=Burcat PM3 MOPAC 2000} Max Lst Sq Error Cp @ 200 K 0.82%. C12H7 AcenaphtynylT01/08C 12.H 7. 0. 0.G 200.000 6000.000 C 151.18398 1 2.16586138E+01 3.04696316E-02-1.11497201E-05 1.82316781E-09-1.10144488E-13 2 5.28451416E+04-9.73300058E+01-2.23704309E+00 6.20074173E-02 4.69635631E-05 3 -1.20874263E-07 5.68318739E-11 6.08867652E+04 3.38045560E+01 6.31787081E+04 4 208-96-8 [F&W notation A3R5] C12H8 ACENAPHTHYLENE SIGMA=2 STATWT=1 IAIBIC=463 E-114 HF298=259.7 kJ REF=DOROFEEVA & Gurvich IVTAN Preprint # 1-263 1989. Nu=3222,3202,3184,3183, 3170,3169,3160(2),1658,1649,1633,1535,1513,1487,1456,1446,1418,1384,1331,1273, 1246,1224,1203,1176,1113,1102,1056,1034,1027,982,974,936,930,918,879,837,817, 786,765,737,696,670,668,616,518,471,456,423,374,227,211,159 REF=Blanquart & Pitsch JPC A 111,(2007),6510 G3(MP2)B3 calc {HF298=258+/-5.9 kJ REF=NIST Webbook; HF298=244.2 kJ REF=Rossi IJCK 40,(2008),395; HF298=227.36+/-17. kJ REF=Green RMG 2013} Max Lst Sq Error Cp @ 200 K 0.91 % C12H8 Acenaphtyl T01/08C 12.H 8. 0. 0.G 200.000 6000.000 B 152.19192 1 2.15561639E+01 3.31444907E-02-1.20903392E-05 1.97278991E-09-1.19007513E-13 2 2.07186570E+04-9.76752478E+01-2.14921587E+00 5.89101361E-02 6.42492047E-05 3 -1.41293714E-07 6.47476866E-11 2.89379865E+04 3.36791245E+01 3.12345526E+04 4 259-79-0 C12H8 Biphenylene SIGMA=4 STATWT=1 IA=29.826 IB=125.0277 IC=154.8542 Nu=3212(2),3205.5(2),3196.5(2),3184(2),1722,1657,1649,1643,1521,1496,1493,1478, 1450,1322,1318,1305,1201,1120,1192,1156,1143,1076,1057,1023,1001,999,971(2),924, 919,903,885,825,784,763,751,737,719,628,615,586,568,466,451,402,382,325,215,150, 108 REF=NIST CCCBDB HF298=417.20+/-1.9 kJ REF=Roux, Temprado et al JPCRD 37, (2008),1855 Max Lst Sq Error Cp @ 200 K 0.90%. C12H8 biphenylene T 8/14C 12.H 8. 0. 0.G 200.000 6000.000 B 152.19192 1 2.14943346E+01 3.31238854E-02-1.20651081E-05 1.96677465E-09-1.18566034E-13 2 3.97273863E+04-9.46644256E+01-9.26510662E-01 5.29144662E-02 7.56324038E-05 3 -1.51364316E-07 6.81452776E-11 4.77004412E+04 3.06183525E+01 5.01773406E+04 4 15727-65-8 [F&W notation A2C2HA] C12H8 C10H7CCH 1-Ethynyl Naphthalene Ia = 57.461762 Ib = 89.485562 Ic = 146.94732 Ir = 0. NU=3413,3132,3129,3120,3117,3107,3099,3096,2142,1621, 1586,1574,1510,1451,1433,1393,1384,1344,1255,1224,1215,1163,1153,1139,1073,1029, 1013,954,938,922,822,850,848,787,781,762,724,686,635,596,571,565,532,507,479, 462,441,431,359,337,200,171,132,102. REF = Curran et al. JPCRD 29,(2000), Hf(298)= 90.6 kcal REF = Wang & Frenklach J. Phys. Chem 98,(1994),11465. Max Lst Sq Error Cp @ 1300 K 0.53% C10H7-CCH T 7/98C 12.H 8. 0. 0.G 200.000 6000.000 B 152.19552 1 2.34108373E+01 3.12979308E-02-1.13777419E-05 1.85217551E-09-1.11546889E-13 2 3.49196941E+04-1.00594596E+02-2.59169367E+00 8.63306190E-02-1.76590976E-05 3 -5.26006488E-08 3.15924760E-11 4.27720678E+04 3.73574503E+01 4.55914299E+04 4 220347-94-4 or 264285-13-4 or 220348-27-6 C12H8Cl2O2 6,6-(C6H3ClOH)2 Di-orthoChloroPhenol HF298=55.4 kcal REF=NIST 94 298-1000 K Extrapolated to 5000 K using Wilhoit's polynomials Max Lst Sq Error Cp @ 200 K 0.81%. C12H8Cl2O2 6,6-( T 9/07C 12.H 8.CL 2.O 2.G 298.150 5000.000 F 255.09612 1 3.67109350E+01 2.80174051E-02-1.08621687E-05 1.96815436E-09-1.34722703E-13 2 -4.32671037E+04-1.61064920E+02-5.72668835E+00 1.55871413E-01-1.58004772E-04 3 7.90550768E-08-1.57801029E-11-3.18516043E+04 5.60167945E+01-2.78782033E+04 4 132-64-9 C12H8O DIBENZOFURAN SIGMA = 2 IA=31.1705 IB=139.72989 IC=176.8996 NU=3053(4),3050(4),1622,1601,1584,1564,1510,1499,1444,1416,1389,1385,1305,1290, 1261,1247,1209,1171(2),1123,1107,1048,1011,1010,1007,986,970,949,888,842,832, 823,796,752,738,705,674,623,617,597,579,518,500,458,,430,406,322,289,244,138,118 REF=Dorofeeva, Private communication HF298=55.3+/-0.3 kJ REF=Dorofeeva et al Struct Chem 22,(2011),1303; {HF298=47.3+/-4.8 kJ REF=NIST WEBBOOK 2000 Sabbah & Antipine 1987} Max Lst Sq Error Cp @ 200 K 0.79%, Cp @ 1300 K 0.59% C12H8O DiBenzoFu T 5/12C 12.H 8.O 1. 0.G 200.000 6000.000 B 168.19132 1 2.38920518E+01 3.42247501E-02-1.25919439E-05 2.06597572E-09-1.25092468E-13 2 -4.81278402E+03-1.07323610E+02-1.94560629E+00 6.63036054E-02 5.55840459E-05 3 -1.35441751E-07 6.29654469E-11 4.01894017E+03 3.50530326E+01 6.63899616E+03 4 262-12-4 C12H8O2 Dibenzo-p-Dioxin SIGMA=4 IA=39.2555 IB=176.1272 IC=215.3827 NU=3053(4),3051(4),1634,1593,1586,1572,1505,1502,1438,1429,1407,1399,1316,1310, 1293,1263,1245,1222,1172,1171,1136,1112,1031,1019,1008(2),954,953,873,859,847, 842,829,737,727(2),690,689,653,645,583,547,478,459,457,455,436,373,298,254.5, 246.5,219,114.7,50.96 REF=Dorofeeva unpublished results, {HF298=-59.2+/-3.8 kJ. REF=Chirico et.al J.Chem.Termodynam 22,(1990),1075-1096 HF298(Solid)=-148.7 +/-4.4 kJ NIST WEBBOOK 2000, Lukyanova, Kolesov et al Zh. Fiz. Khim,71 (1997), 406-408} HF298=50.1+/-2.2 kJ REF=Pimenova et al J.Chem. Thermo 34 (2002),385. Max Lst Sq Error Cp @ 1300 K 0.56%. C12H8O2 T 8/03C 12.H 8.O 2. 0.G 200.000 6000.000 B 184.19432 1 2.60370044E+01 3.50780491E-02-1.29210307E-05 2.12161308E-09-1.28529989E-13 2 -1.82365905E+04-1.17407370E+02-1.48214627E+00 7.51205359E-02 3.87198163E-05 3 -1.19145352E-07 5.69742514E-11-9.05611402E+03 3.29719044E+01-6.02561065E+03 4 132-65-0 C12H8S Dibenzothiophen SIGMA=2 STATWT=1 IA=52.6687 IB=145.7836 IC=198.4523 Nu=3214(2),3205(2),3194.5(2),3186.3(2),1655,1647,1622,1615,1521,1508,1491,1471, 1362(2),1349,1303,1261,1195.6(2),1163.5,1157.5,1094,1085.5,1057,1053,1018,981, 978,939(2),870,868,788,782,759.5,741,721,716,711,629,576,506(2),498,441,433,422, 411,278,224,213,137,103 REF=Burcat B3LYP/6-31G(d) HF298=211.3+/-4.5 kJ REF=Dorofeeva et al Struct. Chem 22,(2011),1303 {HF298=213.2+/-0.7 kJ REF=Chirico Knipmeyer et al JCT 23,(1991),431} Max Lst Sq Error Cp @ 200 K 0.69% C12H8S DiBenzoTh T 6/12C 12.H 8.S 1. 0.G 200.000 6000.000 B 184.25792 1 2.40524143E+01 3.35910056E-02-1.22513443E-05 1.99892597E-09-1.20580585E-13 2 1.40893588E+04-1.06241546E+02-1.32115864E+00 6.82757360E-02 4.49369334E-05 3 -1.22660133E-07 5.80390429E-11 2.25906473E+04 3.27671316E+01 2.54134038E+04 4 444160-65-0 [F&W notation A2C2H2] C12H9 1-C10H7CH=CH* 1-Naphtyl-Vinyl radical STATWT = 2 Ia = 52.035181 Ib = 97.671628 Ic = 148.44918 Ir = 2.73405 ROSYM = 2 V(2)= 4.4 kcal NU = 3173,3130,3124,3120,3110,3106,3097,3094,3030,1621,1607,1590,1568,1512,1452, 1433,1393,1378,1353,1256,1228,1220,1206,1161,1154,1139,1079,1032,1003,948,934, 915,886,876,863,843,832,782,779,762,719,695,661,610,576,528,506,480,462,427,403, 321,255,193,172,116. REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 112.3 kcal REF = Wang & Frenklach J. Phys. Chem 98,(1994),11465. {HF298=109.2 kcal REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.72% 1-C10H7-CH=CH* T 7/98C 12.H 9. 0. 0.G 200.000 6000.000 B 153.20346 1 2.44441957E+01 3.26961470E-02-1.18995546E-05 1.93488254E-09-1.16386321E-13 2 4.52471489E+04-1.05926333E+02-1.42935703E+00 7.39465043E-02 2.97653847E-05 3 -1.09318395E-07 5.40951470E-11 5.35782225E+04 3.42505526E+01 5.65112316E+04 4 304905-16-6 C10H7C*=CH2 1,-Vinyl Naphthalene STATWT = 2 Ia = 58.410493 Ib = 92.899705 Ic = 150.72887 Ir =3.231365 ROSYM = 2 V(2) = 4.6 kcal NU = 3132,3126, 3116,3114,3104,3101,3095,3052,2998,1882,1607,1555,1524,1494,1435,1429,1413,1374, 1358,1304,1254,1215,1166,1159,1146,1130,1075,1034,1013,948,947,922,917,852,847, 838,818,776,767,749,706,683,611,578,532,524,483,474,431,419,402,339,257,176,163, 125. REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 98.52 kcal REF = Marinov et al, Comb. Sci. Technol, 116-117,(1996),211. Max Lst Sq Error Cp @ 200 K 0.65 %. 1-C10H7-C*=CH2 T 7/98C 12.H 9. 0. 0.G 200.000 6000.000 B 153.20346 1 2.45125261E+01 3.26372895E-02-1.18731749E-05 1.93107796E-09-1.16216496E-13 2 3.83327553E+04-1.05844161E+02-1.43370275E+00 7.71544298E-02 1.83225763E-05 3 -9.54787152E-08 4.85269141E-11 4.65789858E+04 3.40801712E+01 4.95769059E+04 4 324541-52-8 C12H9 8-C10H6*-CH=CH2 8-Naphthyl-1-Ethylene SIGMA=1 STATWT=2 IA=60.8504 IB=82.4883 IC=143.3308 Ir(-CH=CH2)=3.39278 ROSYM=1 V(3)=480. cm-1 Nu=3242, 3206.5,3202,3190.5,3187,3180,3179,3160.5,3146,1708,1666,1645,1601,1527,1489, 1476.5,1465,1412,1386,1368,1349,1270.5,1248.5,1210,1197,1175,1120,1102,1058, 1027,997,979,964,929,920.5,885,872,830,800,777,758,706,700,597,577,565,540,487, 468,444.5,419,360,243,199,180,144 REF=Burcat B3LYP/6-31G(d) HF298=111.2 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.65%. C12H9 8-C10H6CHCH2T 1/14C 12.H 9. 0. 0.G 200.000 6000.000 B 153.19986 1 2.19179681E+01 3.48544174E-02-1.26697694E-05 2.05828431E-09-1.23704963E-13 2 4.54388112E+04-9.11797043E+01 7.72748032E-01 5.45224457E-02 6.47557694E-05 3 -1.34705913E-07 6.06921454E-11 5.29693834E+04 2.68896066E+01 5.59576932E+04 4 3474-38-2 [F&W notation P2-] C12H9 O-BIPHENYL RAD SIGMA=1 STATWT=2 IA=27.88 IB=154.77 IC=174.50 Ir=6.965 ROSYM=2 V(2)=524.63 cm-1 NU=3080(2),3072,1612,1507,1285,1190,1030, 1003,742,315,838,400,609,1595,1452,1376,1316,1156,1090,608,407,970,903,736,698, 4847,174,980,897,780,545,441,260,965,838,400,3069(2),3068(2),1570,1432,1383,1283, ,1156,1074,626,116,1597,1482,1176,1008,965 HF298=427.73 kJ HF0=451.89 kJ REF=BURCAT ZELEZNIK AND MCBRIDE NASA TM-83800 1985 MAX LST SQ ERROR Cp @ 200 K 0.84 %. C12H9,o-bipheny g 8/00C 12.H 9. 0. 0.G 200.000 6000.000 B 153.19986 1 2.25692222E+01 3.45619984E-02-1.27020877E-05 2.08111819E-09-1.25849407E-13 2 4.05907457E+04-9.57787051E+01 4.07668089E-01 5.42794698E-02 7.12515775E-05 3 -1.44404112E-07 6.48497982E-11 4.85351870E+04 2.81980814E+01 5.14438013E+04 4 2051-62-9 C12H9Cl p-CHLOROBIPHENY SIGMA=2 STATWT=1 IA=29.4002 IB=284.7022 IC=307.7669 Ir=7.166 ROSYM=2 V(3)=524.6 cm-1 Nu=3223.5(2),3212,3205,3201(2),3197,3188, 3182,1663,1652,1640,1616,1555,1531,1495.5,1441,1371,1347,1334.5,1313(2),1223, 1214,1194,1142.5,1115,1114(2),1070,1040.4,1022,1017,997,966(2),931,861.5,847, 841.5,776.5(2),723,714,672,650,632,557,509,480,424,417,409,335,267,261,182,101, 70.27 REF=Burcat B3LYP/6-31G(d) HF298=35.8 kcal REF=NIST 94 {HF298=148.55 kJ REF=THERM} Max Lst Sq Error Cp @ 200 K 0.72%. p-C12H9Cl p-Clo T10/13C 12.H 9.CL 1. 0.G 200.000 6000.000 B 188.65256 1 2.47276637E+01 3.59365812E-02-1.31406180E-05 2.14640103E-09-1.29541861E-13 2 6.29452818E+03-1.06615354E+02 1.57271086E+00 5.29449385E-02 8.77013214E-05 3 -1.66699016E-07 7.40205315E-11 1.47126622E+04 2.36483541E+01 1.80151566E+04 4 86-74-8 C12H9N CARBAZOLE, 9-AZAFLUORENE, DIBENZO-PYRROLE SIGMA=2 IAIBIC=938534.8 NU=3421,3094,3084,3077,3055,3050,3039,3030,2940,1625,1594,1576,1490,1481,1452, 1449,1380,1334,1320,1288,1233,1205,1204,1158,1152,1136,1118,1107,1022,1012,995, 989,939,926,910,893,880,856,835,771,747,741,737,722,691,658,616,566,548,505,467, 445,425,410,310,299,222,220,139,104. HF298=200.7+/-4.9 kJ REF= Das et al JPCRD 22 (1993),659 Max Lst Sq Error Cp @ 200 K 0.79% C12H9N CARBAZOLE T 5/99C 12.H 9.N 1. 0.G 200.000 6000.000 B 167.21020 1 2.55905657E+01 3.50572236E-02-1.28150596E-05 2.09379140E-09-1.26416159E-13 2 1.21368335E+04-1.15714967E+02-2.39694034E+00 7.70529957E-02 3.99731799E-05 3 -1.26020660E-07 6.11915294E-11 2.12953973E+04 3.66013145E+01 2.41385241E+04 4 826-74-4 [F&W notation A2C2H3] C12H10 1-C10H7CH=CH2 Vinyl 1-Naphthalene Ia = 52.618944 Ib = 100.59202 Ic = 152.02459 Ir = 3.39278 ROSYM = 2 V(2) = 3.06 kcal Nu = 3168,3130, 3124,3120,3110,3105,3096,3093,3083,3074,1644,1620,1591,1576,1513,1455,1435,1416, 1393,1379,1348,1295,1250,1226,1217,1164,1154,1139,1089,1035,1021,1000,989,948, 935,915,886,883,847,843,788,780,768,722,702,685,587,527,498,482,462,428,397,334, 250,199,175,119. REF =Curran et al. JPCRD 29,(2000),463 Hf(298)= 51.4 kcal REF = NIST 1994 Max Lst Sq Error Cp @ 200 K 0.75% 1-C10H7CH=CH2 T11/98C 12.H 10. 0. 0.G 200.000 6000.000 B 154.21140 1 2.36421335E+01 3.60544766E-02-1.31138294E-05 2.13119639E-09-1.28115416E-13 2 1.46625473E+04-1.02784235E+02-1.19668570E+00 7.06115758E-02 4.27863652E-05 3 -1.21989834E-07 5.83744402E-11 2.29191651E+04 3.30370914E+01 2.58653366E+04 4 257-24-9 C12H10 Heptalene SIGMA=4. STATWT=1 IA=41.9304 IB=114.0479 IC=145.2197 Nu=3186.5(2),3167(2),3162(2),3147(2),3143.5(2),1713,1685,1652(2),1592,1578, 1496(2),1472,1434,1427,1365,1294,1288,1275,1262,1234,1135,1069,1056,1002,997, 990.5(2),973,943,925,904,897,884,826,823,789,755,733,664,650,597,581,581,430, 426,392,363,358,301,286,163,127,67 REF=NIST CCCBDB 2014 HF298=411.4 kJ REF=NIST Polycyclic Aromatic Hydrocarbon Structure Max Lst Sq Error Cp @ 200 K 0.70%. C12H10 heptalene T 8/14C 12.H 10. 0. 0.G 200.000 6000.000 B 154.20780 1 2.19939847E+01 3.78512849E-02-1.37215278E-05 2.22941415E-09-1.34082263E-13 2 3.86783860E+04-9.62720599E+01-8.79262575E-02 5.82856553E-02 6.69133454E-05 3 -1.39944405E-07 6.30524046E-11 4.65709782E+04 2.71072212E+01 4.94797649E+04 4 92-52-4 [F&W notation P2] C12H10 BIPHENYL SIGMA=4 IA=28.67 IB=155.08 IC=175.34 IR=7.166 ROSYM=2 V(2)=524.63 cm-1 NU=3083(2),3052(2),3031,1583(2),1497(2),1275,1151,1025, 1019,996,733,969,841,399,1603,1448,1357,1185,1145,1032,606(2),302,904,778,695, 543,487,120,955,775,696,531,470,246,3086(2),3067(2),1608,1440,1397,1182,1162(2), 1077,140,970,834,397,3038,1046,1012,993,738 REF=KATON AND LIPPINCOTT Specto- chim. Acta 11,(1959),627 HF298=182.13 KJ. REF=BURCAT ZELEZNIK & MCBRIDE NASA TM- 83800 (1985); Chirico et al J. Chem Thermodyn 21,(1989),1307 MAX LST SQ ERROR @ 1300 K 0.85 % C12H10,biphenyl g 8/00C 12.H 10. 0. 0.G 200.000 6000.000 B 154.20780 1 2.28963620E+01 3.68453189E-02-1.35016357E-05 2.20802787E-09-1.33358137E-13 2 1.07395923E+04-1.00509573E+02 1.94600056E-01 5.35259888E-02 8.55000841E-05 3 -1.63903525E-07 7.29975666E-11 1.90021492E+04 2.72148992E+01 2.19050792E+04 4 2143-67-1 C12H10N BiPhenylAmine Radical (C6H5)2N* SIGMA=2 STATWT=2 IA=33.3468 IB=198.2715 IC=220.5257 [Ir(C6H5)=6.965 ROSYM=2 V(3)=534.6 cm-1]x2 Nu=3220, 3215(3),3204(2),3188.5(2),3180(2),1630,1620,1598,1595,1512,1496,1486,1477.5, 1366,1360,1341,1331,1306,1234,1186(2),1181,1178,1114,1104,1044.5(2),1003,1001, 995(2),980,974,931.5,919.5,896,851,841,810,773,769,701,692,642,624,615,575,511, 493,429,414,359.5,317,236.5,223,104 REF=Burcat G3B3 HF298=354.5+/-3.3 kJ REF=Marochkin & Dorofeeva Comp Theor Chem 991,(2012),182 {HF298=366.0+/-6.3 kJ REF=Luo Comprehn Handbook Chem Bond Energy CRC 2007} Max Lst Sq Error Cp @ 200 K 0.81%. C12H10N BiPhN* T 1/13C 12.H 10.N 1. 0.G 200.000 6000.000 B 168.21454 1 2.42840270E+01 3.74779746E-02-1.37321861E-05 2.24461333E-09-1.35497431E-13 2 3.09352817E+04-1.03905901E+02 1.56312337E+00 4.89681864E-02 1.03436048E-04 3 -1.85050715E-07 8.12222879E-11 3.94072762E+04 2.50625413E+01 4.26363069E+04 4 304905-13-3 C12H11 1-C10H7CH2CH2* - Ethyl 1-Naphthalene Radical STATWT = 2 Ia = 51.627582 Ib = 105.1585 Ic = 155.5285 Ir(-CH2CH2*) = 3.68853 ROSYM = 2 V(3)=3.0 kcal Ir(-CH2*)=0.276085 ROSYM = 3 V(3) = 3.0 kcal Nu=3193,3128,3119,3118,3104, 3103,3094,3092,3088,2954,2859,1623,1599,1581,1514,1456,1435,1429,1411,1397,1380, 1362,1289,1246,1220,1217,1180,1159,1154,1139,1083,1075,1031,1022,975,946,936, 913,887,850,836,806,781,778,757,717,692,617,589,527,514,508,472,462,426,400,319, 233,202,170,154. REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 70. Kcal REF = THERM estimate Max Lst Sq Error Cp @ 200 K 0.64%. C10H7-CH2CH2* T 7/98C 12.H 11. 0. 0.G 200.000 6000.000 B 155.21934 1 2.47911542E+01 3.71007852E-02-1.34341683E-05 2.17751785E-09-1.30703605E-13 2 2.36520512E+04-1.07491651E+02-1.76566815E+00 8.31852329E-02 1.56729046E-05 3 -9.56306134E-08 4.90427294E-11 3.20816383E+04 3.56277471E+01 3.52251666E+04 4 95591-52-9 C12H11 1-C10H7CH*CH3 - Ethyl 1-Naphthalene Radical STATWT = 2 Ia=51.627582 Ib=105.1585 Ic=155.5285 Ir(-CH*CH3)= 4.03467 ROSYM = 2 V(3)=2.9 kcal Ir(-CH3)= 0.417138 ROSYM = 3 V(3)=2.8 kcal Nu = 3193,3128,3119,3118, 3104,3103,3094,3092,3088,2954,2859,1623,1599,1581,1514,1456,1435,1429,1411,1397, 1380,1362,1289,1246,1220,1217,1180,1159,1154,1139,1083,1075,1031,1022,975,946, 936,913,887,850,836,806,781,778,757,717,692,617,589,527,514,508,472,462,426,400, 319,233,202,170,154. REF = Curran et al. JPCRD 29,(2000),463 Hf(298)= 52.7 kcal REF = NIST 94 Max Lst Sq Error Cp @200 K 0.63% 1-C10H7-CH*-CH3 T11/98C 12.H 11. 0. 0.G 200.000 6000.000 B 155.21934 1 2.45873044E+01 3.73929821E-02-1.36001742E-05 2.21047875E-09-1.32883841E-13 2 1.49850894E+04-1.05426141E+02-1.14973681E+00 7.78725206E-02 2.87023997E-05 3 -1.08719393E-07 5.37519164E-11 2.33370112E+04 3.42336399E+01 2.65195183E+04 4 1127-76-0 [F&W notation A2C2H5A] C12H12 1-C10H7CH2CH3 1- Ethyl Naphthalene Ia = 61.540903 Ib = 92.900467 Ic = 147.16558 Ir(C2H5)= 4.472813 ROSYM = 2 V(3) = 2.8 kcal Ir(CH3)= 0.417138 ROSYM = 3 V(3)=2.8 kcal. Nu= 3353,3265,3229,3172,3074, 2981,2950,2894,1919,1863,1832,1796,1682,1636,1600,1512,1476,1460,1458,1456,1437, 1399,1382,1369,1366,1326,1259,1246,1226,1216,1172,1154,1140,1087,1069,1048,1031, 1017,960,938,933,914,893,862,838,786,784,768,734,703,641,630,578,553,572,478, 462,429,421,316,289,203,186,171. REF = NIST Webbook 1997 Hf(298)= 23.16 kcal REF=Stull, Westroom & Sinke 1969. Max Lst Sq Error Cp @ 1300 K 0.64% 1-C10H7-C2H5 T 7/98C 12.H 12. 0. 0.G 200.000 6000.000 B 156.22728 1 2.53697727E+01 4.04594180E-02-1.49784208E-05 2.46402471E-09-1.49382751E-13 2 -8.20299732E+02-1.14459910E+02 1.98405802E-02 6.20844325E-02 7.79624479E-05 3 -1.55438421E-07 6.85371120E-11 8.47514808E+03 2.80182938E+01 1.16544980E+04 4 575-41-7 C12H12 1,3-DiMethylNaphthalene C10H6-(CH3)2 SIGMA=1 STATWT=1 IA=53.5083 IB=103.0909 IC=155.5585 [Ir(CH3)=0.51387 ROSYM=3 V(3)=620. cm-1]x2 Nu=3214, 3202,3188,3177,3172.5,3166,3126(2),3089(2),3039.3(2),1687,1666,1634,1563,1536, 1525,1514(2),1501,1465,1445(2),1438,1412,1394,1314,1275,1256,1212,1195,1165, 1094,1077.5(2),1058,1046.5,1007,987,978.5,953.5,907,885,881,867,790.5,765,756, 652,643,556(2),534,518,476,439,432,299,285,260.5,221,180,155 REF=Burcat B3LYP /6-31G(d,p) HF298=20.02 kcal REF=Green RMG 2013 {HF298=20.0 kcal REF=Stull Westroom & Sinke 1969; HF298=24.9 kcal REF=MOPAC 2000 PM3} Max Lst Sq Error Cp @ 1300 K 0.60%. C12H12 1,3DiMeNaphT11/13C 12.H 12. 0. 0.G 200.000 6000.000 B 156.22368 1 2.15998303E+01 4.24837488E-02-1.53438963E-05 2.48657605E-09-1.49271857E-13 2 -7.61676588E+02-9.24465780E+01 2.60935285E+00 5.04456218E-02 8.11315113E-05 3 -1.45860292E-07 6.27507926E-11 6.59609917E+03 1.62593557E+01 1.00743976E+04 4 773-99-9 C10H7CH2CH2OH 1-Naphtyl-ethanol Ia= 65.973401 Ib=130.12903 Ic=178.19701 Ir(-CH2CH2OH)=20.2848 ROSYM = 2 V(3)=2.87 kcal/mole Ir(-CH2OH)=4.75277 ROSYM=2 V(3)=2.75 kcal Ir(-OH)=0.139517 ROSYM=1 V(3)=1.03 kcal Nu=3642,3129,3121,3120,3106,3102,3095,3094,3024,3012,2975,2902,1622,1597,1579, 1515,1469,1455,1448,1435,1396,1383,1380,1368,1347,1303,1248,1226,1221,1183, 1170,1159,1154,1140,1078,1060,1037,1029,984,948,934,916,913,876,858,836,826, 782,779,764,720,686,642,577,548,505,482,463,447,426,407,374,318,249,176,170. REF = Curran et al. JPCRD 29,(2000),463 HF298= -12.6 kcal REF = NIST 1994 Max Lst Sq Error Cp @ 200 K 0.68% 1-C10H7CH2CH2OH T11/98C 12.H 12.O 1. 0.G 200.000 6000.000 B 172.22668 1 2.58268752E+01 4.06457048E-02-1.47684231E-05 2.39996250E-09-1.44280394E-13 2 -1.85903264E+04-1.11344593E+02 1.48378862E-01 7.18508197E-02 5.76461168E-05 3 -1.42124444E-07 6.64389673E-11-9.83811550E+03 3.01527814E+01-6.34052999E+03 4 87-85-4 C12H18 HexaMethylBenzene (Melitene) NIST Webbook Tables Cp of Dreager JCT 17, (1985),263; S298=108.7 cal REF=Stull Westrum & Sinke 1969 HF298=-77.4+/-2.5 kJ REF=Colomina et al JCT 11,(1989),275 {HF298=87.86+/-3. kJ REF=Pedley & Rilance 1977.} Max Lst Sq Error Cp @ 1300 K 0.47%. C12H18 HexaMeth T 9/13C 12.H 18. 0. 0.G 200.000 5000.000 D 162.27132 1 2.25340154E+01 5.87280391E-02-2.27830381E-05 4.10749001E-09-2.80030125E-13 2 -2.06793655E+04-9.52261516E+01 8.56247507E+00 6.21066182E-02 4.67337762E-05 3 -9.42345140E-08 3.91381210E-11-1.48675154E+04-1.39250260E+01-9.30902723E+03 4 N/A C12H20O10 Cellobiose biradical Approximated by adding the polynomials of cellulose cell and subtracting from the enthalpy of formation twice the C-O bond energy of the cellulose molecule estimated as 385+/-50. kJ REF=Blanksby and Ellison Acc. Chem. Res. 36,(2006),255 HF298=-1392.7+/150. kJ REF=Burcat estim The polynomial was adjusted for the estimated HF298. C12H20O10 Cellobi T12/12C 12.H 20.O 10. 0.G 200.000 6000.000 E 324.28120 1 4.66260450E+01 6.86167866E-02-2.55169222E-05 4.21974148E-09-2.56944736E-13 2 -1.88827209E+05-2.25277332E+02 8.32197590E+00 6.28814040E-02 2.71753114E-04 3 -4.29458608E-07 1.80190821E-10-1.74415425E+05-4.13432324E+00-1.67503120E+05 4 528-50-7 or 13299-27-9 C12H22O11 Cellobiose/Maltose Approximated by adding twice the polynomials of cellulose cell and adding the polynomial of H2O gas. HF298=-2162.7+/-30. kJ REF=Burcat estimate. C12H22O11 Cellobi T12/12C 12.H 22.O 11. 0.G 200.000 6000.000 E 342.29648 1 4.93030839E+01 7.15899682E-02-2.62906911E-05 4.31417499E-09-2.61213735E-13 2 -2.82240912E+05-2.18394782E+02 1.25206111E+01 6.08450023E-02 2.78273456E-04 3 -4.34946535E-07 1.81962789E-10-2.68236960E+05-4.98333225E+00-2.60114667E+05 4 C12H23 see JET-A N/A C12H23O2 O=CH(CH2)10CH2O* Radical SIGMA=1 STATWT=2 Estimated by NIST-94 to 1000 K and extrapolated to 5000 K using Wilhoit's polynomials. HF298=-303.2 kJ REF=NIST 94 Max Lst Sq Error Cp @ 1000 K 0.51% C12H23O2 T 5/09C 12.H 23.O 2. 0.G 298.150 5000.000 F 199.30982 1 3.17282625E+01 6.57676191E-02-2.47588062E-05 4.36737771E-09-2.92802346E-13 2 -5.21805961E+04-1.23815892E+02 2.72033532E+00 1.26724515E-01-5.65612605E-05 3 -6.33058878E-09 9.83998571E-12-4.24023647E+04 3.24602457E+01-3.64663702E+04 4 N/A C12H23O2 C6H13C(O)CH2CHO*C3H7 Radical SIGMA=1 STATWT=2 Estimated by NIST-94 to 1000 K and extrapolated to 5000 K using Wilhoit's polynomials. HF298=-351. kJ (-83.9 kcal) REF=NIST 94 Max Lst Sq Error Cp @ 1000 K 0.48% C12H23O2 C6H12C T 57/0C 12.H 23.O 2. 0.G 298.150 5000.000 F 199.30982 1 3.08789431E+01 6.68262235E-02-2.48456449E-05 4.33699615E-09-2.88543169E-13 2 -5.73922228E+04-1.19862468E+02-2.12963756E+00 1.62421300E-01-1.41506204E-04 3 7.76995449E-08-1.99735443E-11-4.76979641E+04 5.12381001E+01-4.22198783E+04 4 294-62-2 C12H24 CycloDoDecane SIGMA=1 STATWT=1 IA=85.4651 IB=106.5759 IC=156.9653 Nu=61.3,98.445,120,148,169,182,206,236,280,285,296,313.6,331,398,426,443,500.5, 531,696,714,720,746,778,802,826,830,850,880,914,936,955,974,1031,1036,1048,1056, 1066,1109,1120,1124.5,1146,1149,1168,1194,1223,1231,1249,1283,1294,1328,1331, 1335.5,1350.5,1360,1362.5,1381,1392,1397,1406(2),1414,1417,1421,1425.5,1432, 1436,1505,1509(2),1518(4),1525.2(2),1531,1547.7(2),3007,3011.3(2),3018(2),3022, 3029.5,3032,3036,3039,3042(2),3046(2),3048,3055(2),3059,3094,3100,3107,3129, 3145.5,3163 REF=Burcat B3LYP/6-31G(d) HF298=-54.6 kcal REF=NIST 94; Thergas {HF298=-55.0+/-0.5 kcal Pedley-Rylance 1977} Max Lst Sq Error Cp @ 200 K 0.76% C12H24 CyDoDecane T 3/12C 12.H 24. 0. 0.G 200.000 6000.000 B 168.31896 1 2.25085734E+01 7.43279801E-02-2.67130607E-05 4.31361011E-09-2.58272593E-13 2 -4.10804231E+04-1.02562317E+02 8.60295525E+00 6.18010403E-03 2.83599160E-04 3 -3.70254404E-07 1.46051015E-10-3.21581278E+04-5.23526106E+00-2.74756300E+04 4 143-07-7 C12H24O2 n-Dodecanoic (Lauric) acid C11H23COOH STATWT=1 SIGMA=1 IA=17.6164 IB=822.9313 IC=834.8809 Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1 Ir(CH3)=0.52443 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=6.19566 ROSYM=1 V(3)=900. cm-1 Ir(-COOH)=7.0126 ROSYM=1 V(3)=1800. cm-1 Nu=3752,3110,3105,3097.5, 3076,3072,3068,3060,3053,3050,3041.15(2),3036.25(2),3032.2(2),3027,3024,3018.5, 3012.4(2),3010,3008(2),1845,1530.5,1527,1522,1516,1513,1509,1504,1502,1501, 1498.5(2),1474,1432,1427,1420,1417,1415,1399,1376,1350,1348(2),1341,1337,1330, 1325,1320,1302,1292,1271,1263,1240,1232,1216,1162,1142(2),1096,1072(2),1070, 1060,1054,1045,1028,1003.5(2),990,944,901,885,882,831,786,755,740,736.5(2),671, 635,525,520,497,458,413,344,306,246,237,172.2(2),165,148,144,137,104,94.2,80,65 HF298=-151.3+/-3. kcal REF=Osmont et al IJCK 39,(2007),481 {HF298=-153.5+/-0.4 kcal REF=Adrianse et al Rec Trav Chim Pays-Bas 84,(1965),393 HF298=-152.8 kcal REF=NIST 94} HF298(liq)=-775.1 kJ REF=Webbook 2009 Max Lst Sq Error Cp @ 200 & 6000 K 0.65% C12H24O2 n-acid T 3/11C 12.H 24.O 2. 0.G 200.000 6000.000 B 200.31776 1 2.84832016E+01 7.23710199E-02-2.61279490E-05 4.22933080E-09-2.53585544E-13 2 -9.14802235E+04-1.20598155E+02 1.43952423E+01 1.50034578E-03 2.96479708E-04 3 -3.86572144E-07 1.52898866E-10-8.24229343E+04-2.17360888E+01-7.61366815E+04 4 34977-49-6 C12H25 Dodecyl-1 SIGMA=1 STATWT=2 IA=11.7277 IB=563.4803 IC=568.9401 Ir(CH3)=0.51387 ROSYM=3 V(3)=640. cm-1 Ir(-CH2*)=0.28943 ROSYM=2 V(3)=900. cm-1 Ir(C2H5-)=3.1546 ROSYM=1 V(3)=480. cm-1 Ir(C3H7-)=5.325 ROSYM=1 V(3)=270. cm-1 Nu=85.46,96.419,100,112,139,151.5,171,177(2),187,246,272,335, 379,425,489,496,541,740.1(3),751,773,809,857,904,913,969(2),993,1022(2),1027, 1054,1067(2),1074(2),1078.5,1096.5,1149,1213,1229.5,1234,1259,1268,1290.5,1303, 1313,1335.5,1339.8(2),1347,1351,1358.5(2),1363,1387,1408,1422,1427(2),1441,1490, 1513.5(2),1515.7(2),1519.3(2),1526,1529,1532,1538,1543,1547,3010.5(2),3013(2), 3016(2),3020,3026,2031(3),3035(2),3040.5(2),3047,3051,3059,3068,3076,3083,3106, 3110,3160.5,3257,[28.84,36.39,57.82,63.54 int rot] REF=Burcat B3LYP/6-31G(d) HF298=-84.93 kJ REF=NIST 94 {HF298=-86.6 kJ REF=RMG Greene 2013} Max Lst Sq Error Cp @ 6000 K 0.63%. C12H25 Dodecanyl T 3/16C 12.H 25. 0. 0.G 200.000 6000.000 C 169.32690 1 2.38379070E+01 7.37302760E-02-2.64893614E-05 4.26956711E-09-2.55157994E-13 2 -2.37473030E+04-9.57316107E+01 1.52861595E+01-7.17742271E-03 2.89629293E-04 3 -3.64201762E-07 1.41556963E-10-1.63591828E+04-2.64391140E+01-1.02146729E+04 4 112-40-3 N-C12H26 DODECANE REF=TRC11/75 TO 1000 K. EXTRAPOLATED USING WILHOIT'S POLYNOMIALS. HF298=-69.52 kcal N-DODECANE T 5/99C 12.H 26. 0. 0.G 200.000 6000.000 C 170.33844 1 3.70187925E+01 5.54721488E-02-1.92079548E-05 3.08175574E-09-1.84800617E-13 2 -5.26984458E+04-1.61453501E+02 2.13264480E+01-3.86394002E-02 3.99476113E-04 3 -5.06681097E-07 2.00697878E-10-4.22475053E+04-4.85848300E+01-3.49836226E+04 4 112-53-8 C12H26O 1-DODECANOL REF=NIST 94 Estimate extrapolated 1100-5000 K using Wilhoit's polynomials. HF298=-440.99 kJ HF0=-313.926 kJ {HF298=-436.5+/-1. kJ REF=NIST-Webbook; HF298=443.08 kJ REF=Zavitas et al JOC 75,(2010),6502; HF298(liq)=-528.5+/-0.5 kJ REF=Mosselman & Dekker, JCS Faraday Trans I (1975), 417} Max Lst Sq Error Cp @ 1000 K 0.53%. C12H26O 1-dodeca T 6/06C 12.H 26.O 1. 0.G 298.150 5000.000 186.33424 1 3.27700954E+01 6.80648957E-02-2.55409326E-05 4.50916052E-09-3.02762681E-13 2 -6.96221694E+04-1.33530414E+02 7.08893486E+00 8.60583175E-02 6.62158854E-05 3 -1.41733118E-07 6.14412236E-11-5.93115534E+04 1.33083575E+01-5.30390366E+04 4 114840-71-0 C13H9 1-Phenalenyl Radical SIGMA=2 STATWT=2 IA=IB=75.6702 IC=151.3404 Nu=3206,3204(2),3191(2),3188,3282,3180(2),1606(2),1593(2),1566,1514,1462(2), 1436,1428,1364(2),1263(2),1228,1213(2),1179,1132(2),1122,1062(2),973,962(2), 888(2),858,852,834(2),789,773,761(2),648(2),627,585,493(2),489,480(2),429(2), 290,214,165(2) HF298=264.3+/-8. kJ REF=Rossi Int J Chem Kin 40,(2008),395-415. Max Lst Sq Error Cp @ 200 K 0.83%. C13H9 Phenalene T06/07C 13.H 9. 0. 0.G 200.000 6000.000 B 165.21056 1 2.35179709E+01 3.67313078E-02-1.33789423E-05 2.18093517E-09-1.31476181E-13 2 2.03004536E+04-1.05863041E+02-2.43578513E+00 6.64744455E-02 6.43511201E-05 3 -1.47288149E-07 6.78181636E-11 2.92499630E+04 3.76466027E+01 3.17878023E+04 4 260-94-6 C13H9N ACRIDINE, 10-AZAANTHRACENE, DIBENZO[b,c]PYRIDINE SIGMA=2 STATWT=1 IAIBIC=1456147.2 E-117 NU=3085(2),3075,3055(2),3037(2),3014(2),1627,1622,1578, 1556,1516,1480,1464,1441,1402,1397,1373,1360,1317,1274,1266,1232,1168,1158,1140, 1121,1109(3),999,974,965,955,934,939,905,901,861,851,814,785,744,735,712,655, 617,600,581,523,477,469,417,401,275,240,217,156,139,106. HF298=273.9+/-4.1 kJ REF= Das et al JPCRD 22 (1993),659 Max Lst Sq Error Cp @ 200 K 0.89% C13H9N ACRIDINE T 5/99C 13.H 9.N 1. 0.G 200.000 6000.000 B 179.22120 1 2.58635113E+01 3.78898227E-02-1.39284598E-05 2.28395317E-09-1.38235768E-13 2 2.04600506E+04-1.17880104E+02-8.48162121E-01 6.17087256E-02 8.87124926E-05 3 -1.77383638E-07 7.97811734E-11 2.99816376E+04 3.14075642E+01 3.29424103E+04 4 229-87-8 C13H9N PHENANTHRIDINE, 9-AZAPHENANTHRENE, 3,4-BENZOQUINOLINE SIGMA=2 STATWT=1 IAIBIC=1612079.0 E-117 NU=3082,3072,3064,3037,3047,3037,3034,3019,3002,1615, 1600,1587,1575,1525,1485,1455,1445,1425,1405,1390,1345,1290,1245,1227,1190,1173, 1163,1135,1110,1094,1046,1035,1001,970,943,895,876,874,832,819,791,775,750,725, 713,712,711,620,576,548,536,505,494,460,435,415,408,395,279,240,234,170,108. HF298=240.5+/-4.2 kJ REF= Das et al JPCRD 22 (1993),659 Max Lst Sq Error Cp @ 1300 K 0.60% C13H9N PHENANTHRI T 5/99C 13.H 9.N 1. 0.G 200.000 6000.000 B 179.22120 1 2.65281408E+01 3.72382530E-02-1.36796636E-05 2.24215437E-09-1.35664146E-13 2 1.63827924E+04-1.21651719E+02-3.42969371E+00 8.74937697E-02 2.13315768E-05 3 -1.06800353E-07 5.35979203E-11 2.60563650E+04 4.04426399E+01 2.89253366E+04 4 86-73-7 C13H10 Fluorene (o-Biphenylenemethane) Sigma=2 STATWT=1 IA=38.5514 IB=143.6548 IC=181.6888 Nu=3208(2),3195(2),3184(2),3177(2),3063,3036, 1665.5(2),1641,1637,1525.5(2),1501,1495,1481,1393,1363,1342,1331,1265,1233,1214, 1202,1191,1187,1169,1138,1123,1059,1055,1025,923,978.5(2),939,928,884,876,854, 816,802,760,757,746,712,644,636,577,552,497,483,443,426,420,280,245,217,139, 100.17 REF=B3LYP/6-31G(d) calc HF298=175.0+/-1.5 kJ REF=Rakus, Verevkin et al Chem. Ber 127,(1994),1095 {HF298=166.9+/-4.1 kJ REF Sabbah Bul Soc Chim Fr. 128,(1991),350; HF298=177.5 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.94% C13H10 Fluorene T11/07C 13.H 10. 0. 0.G 200.000 6000.000 B 166.21850 1 2.33961594E+01 3.76272122E-02-1.37117389E-05 2.24351896E-09-1.35502173E-13 2 9.60546553E+03-1.04754427E+02-1.08010254E+00 5.81364450E-02 8.71414836E-05 3 -1.72419903E-07 7.76417263E-11 1.83197800E+04 3.21625902E+01 2.10475422E+04 4 203-80-5 C13H10 Phenalene (Benzonaphthene, Peri-Naphtindene) SIGMA=1 STATWT=1 IA=75.8861 IB=78.8023 IC=154.1813 Nu=3203(2),3190,3185,3182,3177,3171,3168, 3008,2996,1725,1665,1650,1639,1560,1512,1491,1483,1442,1433,1414,1399,1351,1279, 1267,1244,1230,1214,1204,1188,1128,1111,1072,1052,1001,981,977,966,960,913,898, 851,825,816,800,778,769,741,647,611,584,579,505,481,479,473,431,413,379,240,206, 161,91 HF298=189.4+/-8. kJ REF=Rossi Int J. Chem. Kin 40,(2008),395-415. Max Lst Sq Error Cp @ 200 K 0.81%. C13H10 Phenalen T06/07C 13.H 10. 0. 0.G 200.000 6000.000 B 166.21850 1 2.30587880E+01 3.98725277E-02-1.45204967E-05 2.36649405E-09-1.42632620E-13 2 1.12405240E+04-1.03108891E+02-1.08611198E+00 5.82879410E-02 8.65824731E-05 3 -1.67474671E-07 7.43250497E-11 2.00434823E+04 3.27080726E+01 2.27794542E+04 4 119-61-9 C13H10O Bezophenone (Diphenyl ketone) SIGMA=2 STATWT=1 IA=48.8225 IB=206.0012 IC=241.6463 [Ir(C6H5)=7.166 ROSYM=2 V(3)=524.63 cm-1] Nu=3219(2),3216,3213,3203,3192.4(2),3182(2),1739,1654.7(2),1632.5(2),1532(2), 1487(2),1364(2),1345(2),1297,1210,1204,1189,1172,1113,1108.5,1055(2),1017(2), 1008(2),990,985,961,955,939,872,868,830,780,733,718.6,713,696,652,633,630,573, 452,447,426,415,381,290,238,216,138,97.34 REF=Burcat B3LYP/6-31G(d) HF298=63.6+/-12.5 kJ REF=Catoire et al Energy & Fuels 22,(2008),4269 Max Lst Sq Error Cp @ 200 K 0.74%. C13H10O Benzoph T 6/12C 13.H 10.O 1. 0.G 200.000 6000.000 B 182.21790 1 2.69509439E+01 3.81873610E-02-1.40903729E-05 2.31407947E-09-1.40154419E-13 2 -5.14739159E+03-1.18309988E+02 2.03306499E+00 5.30784735E-02 1.04699494E-04 3 -1.89966945E-07 8.33777701E-11 4.09498015E+03 2.27447694E+01 7.64927819E+03 4 101-81-5 C13H12 BiPhenylMethane C6H5-CH2-C6H5 SIGMA=4 STATWT=1 IA=40.5682 IB=203.7241 IC=203.8508 [Ir=7.166 ROSYM=2 V(3)=180. cm-1]x2 Nu=3208.4(2),3197(2), 3189(2),3179(2),3173.5(2),3067.5,3067.5,3034,1667,1662,1644(2),1546.5(2),1512, 1499.3(2),1382,1373,1363.4(2),1319.5,1231,1221,1214.3(2),1212,1192(2),1117,1107, 1059(2),1018.7(2),994(2),966.3(2),954,930,907.5,861(2),837,833,753.2(2), 714.5(2),636.5(2),624,565.5,482.5,463,417.5(2),340,291,226,196,66.45 REF=Burcat B3LYP/6-31G(d) HF298=164.7+/-0.7 kJ REF=Webbook? {HF298=163.6 kJ REF=NIST 94 HF298=138.+/-3. kJ Pedley & Rylance} Max Lst Sq Error Cp @ 200 K ***1.0% *** C13H12 MeBiPhenyl T10/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1 2.33823671E+01 4.36035134E-02-1.59318261E-05 2.59973976E-09-1.56760199E-13 2 7.84267591E+03-1.00997944E+02 1.70749233E+00 3.70722686E-02 1.53928694E-04 3 -2.41954650E-07 1.02743229E-10 1.67215993E+04 2.61209040E+01 1.98087440E+04 4 644-08-6 p-C13H12 p-Biphenyl Methane p-C6H5-C6H4-CH3 SIGMA=4 STATWT=1 IA=29.7554 IB=212.5635 IC=235.6102 Ir(C6H5)=7.166 ROSYM=2 V(3)=180. cm-1 Ir(CH3)=0.41714 ROSYM=3 V(3)=620. cm-1 Nu=3211,3202.5(2),3197(2),3186, 3176.7(3),3124,3093,3042,1674,1662,1640,1618,1569,1540,1525,1516,1494,1451,1443, 1371,1355,1346,1314.5(2),1244,1226,1216,1193,1153.5,1114,1075,1071.5,1048,1027, 1017.3(2),995,970,966.5(2),929,861.5,857,841,822,776,731,717.5,715,659,633,568, 561,510.5,423,417,412,350,295,291,196,111,72.18 REF=Burcat B3LYP/6-31G(d) HF298=34.9 kcal REF=NIST 94 {HF298=36+/-2 kcal REF=Liebmann 1988}. Max Lst Sq Error Cp @ 200 K 0.76%. p-C13H12 p-BiPhMe T10/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1 2.35184414E+01 4.34605044E-02-1.57878936E-05 2.56749480E-09-1.54480449E-13 2 5.75401505E+03-1.02207390E+02 2.31086993E+00 4.50906994E-02 1.21017508E-04 3 -2.00748624E-07 8.59336136E-11 1.41560994E+04 2.05064436E+01 1.75622616E+04 4 N/A C13H12 1-Methyl-8-Ethynyl Naphthalene SIGMA=1 STATWT=1 IA=71.946 IB=102.2695 IC=171.7842 Ir(CH3)=0.52443 ROSYM=3 V(3)=340. cm-1 Nu=3245,3213,3205,3198, 3190,3185,31180,3176,3163,3140,3108,3050,1702,1668,1654,1632,1562,1534,1522, 1503,1478,1470,1447,1405,1386,1378,1334,1294,1265,1245,1203,1195,1152,1137,1075, 1072,1062.5,1046,1027,982,971,968,935,928,904,842,809,802,793,775,714,673,625.5, 581,558,526,507,485,480,452,348,328,295,272,243,203,155,128 REF=Burcat B3LYP/ 6-31G(d) HF298=43.44+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.64%. C13H12 1-Me2CCHNapT12/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1 2.38741692E+01 4.35900116E-02-1.57484795E-05 2.55293405E-09-1.53296282E-13 2 1.00096512E+04-1.05446432E+02 1.33432310E+00 5.71094839E-02 8.97821428E-05 3 -1.67688178E-07 7.35775668E-11 1.84269923E+04 2.22828470E+01 2.18597320E+04 4 18086-45-8 C13H12 1-Methyl-1,2-DiHydro-Acenaphthylene SIGMA=1 STATWT=1 IA=70.4928 IB=92.6222 IC=157.2364 Ir(CH3)=0.52443 ROSYM=3 V(3)=280. cm-1 Nu=3200(2), 3186(2),3176(2),3117,3112.5,3078.5,3046,3042,3029,1675,1654,1651,1550,1528(2), 1518,1507,1480,1465,1436,1407,1400,1356,1318,1292,1266,1261,1244,1221,1207,1190, 1135,1111,1097,1072,1056,1037,976.5(2),967,932,908,892,884,835,816,804,794,770, 669,655.5,629,589,548.5,515,498.5,480,472,425,369,278,253.5,233.5,174,163 REF=Burcat B3LYP/6-31G(d) HF298=24.38+/-4. kcal REF=Green RMG 2013 Max Lst Sq Error Cp @ 200 K 0.82%. C13H12 1-MeAcenaphT12/13C 13.H 12. 0. 0.G 200.000 6000.000 B 168.23438 1 2.29609081E+01 4.47169172E-02-1.62270531E-05 2.63818254E-09-1.58732917E-13 2 4.47181402E+02-1.04174646E+02 9.75778016E-01 4.62702987E-02 1.25346757E-04 3 -2.07127567E-07 8.84649553E-11 9.18105052E+03 2.31189608E+01 1.22684223E+04 4 2765-18-6 C13H14 1-PropylNaphthalene 1-C10H7-C3H7 SIGMA=1 STATWT=1 IA=69.007 IB=136.1834 IC=196.6221 Ir(CH3)=0.52443 ROSYM=3 V(3)=340. cm-1 Ir(C2H5)=5.6308 ROSYM=1 V(3)=700. cm-1 Ir(C3H7)=~7.0 ROSYM=1 V(3)=1000. cm-1 Nu=3216,3203(2),3185(2),3175.5(2),3113,3108,3083,3064,3048,3041,3035,1618,1657, 1635,1567,1541,1528(2),1520,1509,1490,1439.5(2),1412,1402,1396,1337,1328,1294, 1275,1264,1246,1198(2),1179,1131,1119,1104,1061,1047,1033,989,974,955.5,921,906, 891,885,867,815,805,797,754,749,725.5,660,610,567.5,523,511,483,442,435,321.5, 291,286,243,185,170 REF=Burcat B3LYP/6-31G(d) HF298=18.3 kcal REF=NIST 94 {HF298=18.22 kcal REF=Green RMG database 2013} Max Lst Sq Error Cp @ 200 K .68% C13H14 1C10H7C3H7 T11/13C 13.H 14. 0. 0.G 200.000 6000.000 170.25026 1 2.37687748E+01 4.81151385E-02-1.75187746E-05 2.85074952E-09-1.71530417E-13 2 -2.91987379E+03-1.01061037E+02 3.07430151E+00 4.67769398E-02 1.23622530E-04 3 -2.02389840E-07 8.59604266E-11 5.48035331E+03 1.95394064E+01 9.20886498E+03 4 638-53-9 C13H26O2 n-Tridecanoic acid C12H25COOH SIGMA=1 STATWT=1 IA=20.8184 IB=1016.21 Ir(CH3)=0.52574 ROSYM=3 V(3)=340. cm-1 est Ir(C2H5)=5.6308 ROSYM=1 V(3)=700. cm-1 est Ir(C3H7)=~7.0 ROSYM=1 V(3)=700. cm-1 est Ir(COOH)=7.258 ROSYM=1 V(3)=272. cm-1 Nu=3753,3129,3110,3105,3090,3077,3070,3063,3054.5(2), 3046,3040,3037(2),3035,3032(2),3027,3024,3020,3015,3013,3010.5(2),3008(2),1847, 1530,1527,1523,1517,1514,1511,1506,1503,1500.5(2),1497.6(2),1488,1430,1420.6(2), 1418,1412,1398,1385,1373,1349(2),1347,1342,1338.5,1332,1330,1320,1314,1293,1287, 1267,1258,1240,1228,1218,1209,1147,1109,1096,1071.7(2),1069,1062,1057,1044,1042, 1018,1012,995,989,959,905,902,886,850,805,771,751,741,737(2),732,628,589,505, 494,438,425,389,318,284,248,212,175,172,160,151,142,128,116,101,77.4,73.2,60.42 REF=B3LYP/6-31G(d,p) Burcat HF298=-157.8 kcal REF=NIST 94 {HF298=-155.54 kcal REF=Thergas; HF298(Catoire meth)=-176.894+/-4. kcal} Max Lst Sq Error Cp @ 200 & 6000 K 0.62% C13H26O2 n-acid T 3/11C 13.H 26.O 2. 0.G 200.000 6000.000 B 214.34434 1 2.95217105E+01 7.93940211E-02-2.87128665E-05 4.65163035E-09-2.79029514E-13 2 -9.55645274E+04-1.23010246E+02 1.67945146E+01-5.66175521E-03 3.28899538E-04 3 -4.19966860E-07 1.64510029E-10-8.63167672E+04-2.85020847E+01-7.94075899E+04 4 111-82-0 C13H26O2 Methyl Dodecanoate (Methyl Lauric ester) C11H23COOCH3 HF298=-149.0 +/-3. kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected atomization "anharmonic" data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 {HF298=-147.7 +/-1.5 kcal REF=Adrianse et al Rec Trav Chim Pays-Bas 84,(1965),393; HF298=-152.7+/-1.2 kcal REF=Freedman & Bagby JAOCS 66(11),(1989),1601 HF298(liq)=-714.6 kJ REF=Webbook NIST 2009} Max Lst Sq Error Cp @ 1500 K 0.30% C13H26O2 Me ester T 6/09C 13.H 26.O 2. 0.G 298.150 5000.000 D 214.34434 1 3.03081525E+01 7.96191517E-02-3.11051295E-05 5.56126056E-09-3.73685618E-13 2 -9.05081000E+04-1.22080727E+02 5.61936131E+00 1.05866737E-01 3.73366256E-05 3 -1.19493586E-07 5.45578860E-11-8.14796222E+04 1.58696761E+01-7.49792832E+04 4 629-50-5 C13H28 n-TriDecane SIGMA=2 STATWT=1 REF=NIST 94 extrapolated using Wilhoit's polynomials from 1600-5000 K. HF298=311.5+/-1.6 kJ REF=Prosen & Rossini J Res. NBS (1945),263 S298=661.45 J REF=Stull Westroom & Sinke 1969 Lst Sq Error @ 1500 K 0.70 % C13H28 TriDecane T 8/06C 13.H 28. 0. 0.G 298.150 5000.000 F 184.36142 1 3.50551301E+01 6.98462297E-02-2.56347486E-05 4.43792889E-09-2.93093200E-13 2 -5.52528723E+04-1.49656080E+02 3.45572089E+00 1.11282579E-01 2.80831695E-05 3 -1.17430924E-07 5.80777932E-11-4.34845746E+04 2.63598264E+01-3.74646251E+04 4 20062-22-0 C14H6N6O12 trans HexaNitroStilbene (HNS) C6H2(NO2)3-CH=CH-C6H2(NO2)3 SIGMA=1 STATWT=1 IA=315.8696 IB=1077.1432 IC=1347.4667 [Ir(NO2 apex)=6.2354 ROSYM=2 V(3)=2448. cm-1]x2 [Ir(NO2 side)=6.3119 ROSYM=2 V(3)=2448. cm-1]x4 [ROSYM=2 Ir(C6H2(NO3)2)=85.3947 V(3)=2448 cm-1]x2 Nu=3272(4)3220,3216,1719,1682, 1680(2),1678,1657,1655,1635(2),1613(2),1494,1486,1431.3(2),1411,1407,1401,1396, 1394,1392,1359,1356,1340,1300,1242,1225,1202(2),1191(2),1099(2),964(2),963(3), 949(2),935.5(2),896,836,834,836,821,795,783,776,772,752,749,739,735,725(2),703, 687,671,651,572,555,544(2),501,495,469(2),428,405,371,368,363,349,344,326(2), 310,294,266,187.5(2),184(2),159,155,152,129,107(2),93.4,88.9,74.8 REF=B3LYP/ 6-31G(d) HF298=238.4 kJ HF0=285.396 kJ REF=Maranz & Armstrong JCEng Data 13, (1968),455 HF298(s)=58.07 kJ REF=ibid {HF298(s)=68+/-10 kJ REF=Rouse JCEng Data 21,(1976),1620} Max Lst Sq Error Cp @ 1300 K 0.59%. C14H6N6O12 HNS A 8/05C 14.H 6.N 6.O 12.G 200.000 6000.000 B 450.23068 1 6.55884300E+01 4.18322255E-02-1.67060887E-05 2.87246732E-09-1.79132012E-13 2 1.45706534E+03-3.06012560E+02 7.35141779E+00 1.52247536E-01-3.69079521E-06 3 -1.32914128E-07 7.04138717E-11 1.99760393E+04 6.96545894E+00 2.86727660E+04 4 33918-41-1 C14H8 5-EthynylAcenaphthenyl SIGMA=1 STATWT=1 IA=67.2901 IB=122.2377 IC=189.5278 No Internal Rotor Nu=3489,3244,3224,3209(2),3195,3187,3181,2214, 1668,1658,1641,1553,1524,1496,1472.5,1444,1398.5,1393.5,1333,1286,1250,1229, 1203,1171,1137,1111,1062,1042,983,959,947,937,924,865,848,836,792,776,750,697, 684,661,644,625.5,592(2),575,535,505,480,463,403,387.5,365.5,258.5,220,168,130, 92 REF=Burcat B3LYP/6-31G(d) HF298=108.33+/-5. kcal REF=Green RMG 2013 {HF298=125.72 kcal MOPAC 2000 PM3} Max Lst Sq Error Cp @ 200 K 0.57%. C14H8 5-EthynylA T12/13C 14.H 8. 0. 0.G 200.000 6000.000 176.21332 1 2.57239580E+01 3.46851704E-02-1.26252136E-05 2.05730888E-09-1.23996573E-13 2 4.26161479E+04-1.14207237E+02-3.07297192E+00 8.97179979E-02-3.88114416E-07 3 -7.93379499E-08 4.27982654E-11 5.15819933E+04 3.99647182E+01 5.45134614E+04 4 27735-76-8 C14H9 1-Antryl Radical Cp & S to 2000 K HF298=480.2 kJ REF=Rossi IJCK 40(7), (2008),395. {HF298=112. kcal REF=NIST 94} Extrapolated to 5000 K using Wilhoit's polynomials. Max Lst Sq Error Cp @ 1500 K 0.51 %. C14H9 1-Antryl R T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1 2.69082878E+01 3.75728611E-02-1.44953834E-05 2.57144039E-09-1.72189893E-13 2 4.49708450E+04-1.21947074E+02-1.08506622E+01 1.42051068E-01-1.15372110E-04 3 3.64058951E-08 0.00000000E+00 5.56232154E+04 7.34162603E+01 5.77544558E+04 4 61062-81-5 C14H9 2-Antryl Radical Cp & S to 2000 K HF298=478.5 kJ REF=Rossi IJCK 40(7), (2008),395 Extrapolated to 5000 K using Wilhoit's polynomials. Max Lst Sq Error Cp @ 1500 K 0.50 %. C14H9 2-Antryl R T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1 2.69316227E+01 3.75575827E-02-1.44888044E-05 2.57013448E-09-1.72094747E-13 2 4.47574530E+04-1.22093046E+02-1.07690489E+01 1.41755787E-01-1.14980002E-04 3 3.62391704E-08 0.00000000E+00 5.54044101E+04 7.29989358E+01 5.75499939E+04 4 61062-79-1 C14H9 1-Phenantryl Radical Cp & S to 2000 K HF298=458. kJ REF=Rossi IJCK 40, (2008)395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ any location REF=NIST 94} Max Lst Sq Error Cp @ 1500 K 0.52%. C14H9 1-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1 2.68512700E+01 3.76046187E-02-1.45073939E-05 2.57354650E-09-1.72325596E-13 2 4.23039016E+04-1.21558510E+02-1.08335817E+01 1.41509842E-01-1.14430033E-04 3 3.59515492E-08 0.00000000E+00 5.29647223E+04 7.35361824E+01 5.50844247E+04 4 61062-82-6 C14H9 2-Phenantryl Radical Cp & S to 2000 K HF298=457. kJ REF=Rossi IJCK 40, (2008)395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ any location REF=NIST 94} Max Lst Sq Error Cp @ 1500 K 0.51%. C14H9 2-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1 2.69145232E+01 3.75108645E-02-1.44533451E-05 2.56259489E-09-1.71565277E-13 2 4.21680300E+04-1.21898181E+02-1.07240174E+01 1.41102803E-01-1.13801552E-04 3 3.56322071E-08 0.00000000E+00 5.28249541E+04 7.30061822E+01 5.49641530E+04 4 61062-76-8 C14H9 3-Phenantryl Radical Cp & S to 2000 K HF298=456.4 kJ REF=Rossi IJCK 40, (2008),395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ any location REF=NIST 94} Max Lst Sq Error Cp @ 1500 K 0.51%. C14H9 3-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1 2.69145233E+01 3.75108644E-02-1.44533450E-05 2.56259489E-09-1.71565277E-13 2 4.20958670E+04-1.21922235E+02-1.07240174E+01 1.41102803E-01-1.13801552E-04 3 3.56322072E-08 0.00000000E+00 5.27527911E+04 7.29821279E+01 5.48919900E+04 4 61062-83-7 [F&W notation A3-] C14H9 4-Phenantryl Radical Cp & S to 2000 K HF298=450.8 kJ REF=Rossi IJCK 40, (2008),395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ any location REF=NIST 94} Max Lst Sq Error Cp @ 1500 K 0.52%. C14H9 4-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1 2.68173412E+01 3.76935761E-02-1.45586251E-05 2.58486800E-09-1.73198001E-13 2 4.14405846E+04-1.21547559E+02-1.08929968E+01 1.41537035E-01-1.14205532E-04 3 3.57710437E-08 0.00000000E+00 5.21136455E+04 7.37137024E+01 5.42184687E+04 4 20199-82-0 C14H9 9-Phenantryl Radical Cp & S to 2000 K HF298=456.2 kJ REF=Rossi IJCK 40, (2008),395 Extrapolated to 5000 K using Wilhoit's polynomials. {HF298=459.4 kJ any location REF=NIST 94; HF298=482.4 kJ REF=Blanquart & Pitsch JPC 111, (2007),6510} Max Lst Sq Error Cp @ 1500 K 0.52%. C14H9 9-Phenantr T11/07C 14.H 9. 0. 0.G 298.150 5000.000 D 177.22126 1 2.69114934E+01 3.74932135E-02-1.44433140E-05 2.56041721E-09-1.71398388E-13 2 4.20749749E+04-1.21842218E+02-1.08010161E+01 1.41471389E-01-1.14378265E-04 3 3.59040079E-08 0.00000000E+00 5.27398695E+04 7.34016121E+01 5.48679357E+04 4 120-12-7 C14H10 ANTHRACENE SIGMA=4 IA=39.0139 IB=185.153 IC=224.165 NU=390,624,753, 1007,1159,1260,1402,1478,1559,3028,3050,3081,139,488,760,860,980,236,473,739, 948,234,652,907,1146,1271,1316,1447,1625,3023,3056,3083,288,526,775,886,915,970, 599,809,999,1063,1166,1344,1398,1455,1538,3050,3092,390,523,901,1102,1180,1223, 1334,1490,1633,3055,3071,105,166,468,727,876,952 REF=Kudchadker & Kudchadker JCT 11,(1979),1051 HF298=223.+/-10 kJ REF=NIST Webbook 2012 {HF298= 230.1 KJ REF=KUDCHADKER KUDCHADKER & ZWOLINSKI J. Chem. Thermodynamics 11, (1979),1051; HF298=208.3 kJ REF=Rossi IJCK 2008} MAX LST SQ ERROR @ 200 K 0.87%. C14H10 Anthrace T 6/12C 14.H 10. 0. 0.G 200.000 6000.000 B 178.22920 1 2.65525584E+01 3.98056055E-02-1.45832337E-05 2.38598583E-09-1.44189139E-13 2 1.39988012E+04-1.22762639E+02-1.52519150E+00 6.91300299E-02 7.96153616E-05 3 -1.71563887E-07 7.83604136E-11 2.38013547E+04 3.31250041E+01 2.68205823E+04 4 85-01-8 [F&W notation A3] C14H10 PHENANTHRENE SIGMA=2 IA=51.7329 IB=147.737 IC=199.470 NU=247,408,548, 711,832,1038,1094,1144,1163,1203,1247,1304,1352,1431,1443,1526,1602,1626,3002, 3037,3057,3072,3082,123,279,395,513,594,726,763,791,880,946,969,108,234,426,441, 494,713,735,819,874,951,441,536,619,712,876,1001,1040,1095,1173,1227,1282,1340, 1430,1458,1502,1572,1616,3019,3034,3047,3064,3094 HF298=202.2+/-2.3 kJ REF=NIST Webbook 2012 average {HF298=207.1 kJ REF=KUDCHADKER KUDCHADKER & ZWOLINSKI JCT 11,(1979),1051; HF298=209. kJ REF=NIST 94/Webbook 2007} MAX LST SQ ERROR @ 200 K 0.73%. C14H10 Phenanth T 6/12C 14.H 10. 0. 0.G 200.000 6000.000 B 178.22920 1 2.66042825E+01 3.97675990E-02-1.45710303E-05 2.38414417E-09-1.44083321E-13 2 1.15427370E+04-1.22473909E+02-3.36413181E+00 8.50677802E-02 3.75500017E-05 3 -1.26667049E-07 6.14543114E-11 2.14305029E+04 4.07973319E+01 2.43189316E+04 4 183581-99-9 [71087-10-0 no specific location] C14H10 5-Vinyl-Acenaphthylene C12H7-CH=CH2 SIGMA=1 STATWT=1 IA=70.3028 IB=119.8965 IC=187.9859 Ir(CH2=CH-)=3.39278 ROSYM=1 V(3)=920. cm-1 Nu=3256, 3242,3225,3222,3195,3192,3180,3175,3170,3142,1700,1665,1651,1643,1554,1529,1496, 1477,1462,1446,1407,1389,1348,1329,1283,1249,1230,1206,1188,1141,1111,1088,1056, 1037,1031,983.5,958,944,939,935,924,866,852,835,792,786,759,727,687,674.5,633, 617.5,587,555,536,488,468,444,415,354,281,236,193,170,144.3 REF=Burcat B3LYP/ 6-31G(d) HF298=69.77+/-5. kcal Green RMG 2013 {HF298=90.22 kcal MOPAC 2000} Max Lst Sq Error Cp @ 200 K 0.71%. C14H10 5-VynylA T12/13C 14.H 10. 0. 0.G 200.000 6000.000 B 178.22920 1 2.56512672E+01 3.96753924E-02-1.44367567E-05 2.34760346E-09-1.41202449E-13 2 2.28034210E+04-1.13947739E+02-1.43524611E+00 7.41899561E-02 5.48045023E-05 3 -1.39956484E-07 6.54935754E-11 3.20012991E+04 3.50500747E+01 3.51094268E+04 4 484-17-3 2433-56-9 C14H10O Phenantrenol (any Location) HF298=33. kJ REF=NIST 94(2007) + Cp to 1000 K extrapolated using Wilhoit's polynomials to 5000 K Max Lst Sq Error Cp @ 1000 K 0.56%. C14H10O Phenantr T11/07C 14.H 10.O 1. 0.G 298.150 5000.000 F 194.22860 1 2.95530459E+01 4.04155118E-02-1.60091642E-05 2.91497737E-09-1.99585707E-13 2 -1.01792833E+04-1.36141567E+02 1.86060189E+01-3.63716443E-02 3.08794896E-04 3 -3.89835106E-07 1.55168865E-10-1.99286775E+03-5.40624758E+01 3.96896510E+03 4 103-30-0 C14H12 t-STILBENE C6H5-CH=CH-C6H5 SIGMA=2 STATWT=1 IA=31.06328 IB=312.8672 IC=351.54277 [Ir(C6H5)=10.50126 ROSYM=2 V(3)=1539. cm-1]x2 Nu=3154(2), 3091(2),3069(2),3038(2),2959(2),2907(2),1965,1944,1874,1795,1738,1606,1580, 1501(2),1453,1392(2),1339(2),1326(2),1212(2),1182(2),1155,1103(2),1072(2), 1033(2),985(2),958(2),906(2),845(2),766(2),735(2),691(2),[671,657,650,630,627], 547,534,[492,463,378(2),309,276,213,169,115.6,94.8] REF=IR Webbook 2005 [] PM3 HF298=223.3+/-4. kJ HF0=255.957 kJ REF=Maranz & Amertrout JCEng Data 13,(1968), 455 HF298(s)=136.7 kJ REF=ibid Max Lst Sq Error Cp @ 1300 K 0.58%. C14H12 t-Stilbene A 8/05C 14.H 12. 0. 0.G 200.000 6000.000 B 180.24508 1 2.76375532E+01 4.24921182E-02-1.55591594E-05 2.54398669E-09-1.53646182E-13 2 1.36607137E+04-1.22903898E+02-3.74515101E-01 7.65060608E-02 6.07336685E-05 3 -1.49456020E-07 6.95516583E-11 2.32938089E+04 3.16766006E+01 2.68566638E+04 4 N/A C14H13 s-Bibenzyl Radical C6H5-CH2-CH*-C6H5 Estimated by Elke Goos using RMG Thermo Data Estimator Group Additivity 2013 SIGMA=4 STATWT=2 HF298=61.1 kcal REF=Green et al Reaction Mechanism Generator (RMG) Thermo Data Estimator 2013 from: BDE(R-H)=85.9 kcal REF=Lay et al JPC 99,(1995),14514 C14H13 BibenzylradEG /13C 14H 13 G 250.000 5000.000 E 181.25302 1 2.85389885E+01 4.35996895E-02-1.52286190E-05 2.41248671E-09-1.42710559E-13 2 2.06164558E+04-1.27029309E+02 2.23525728E+00 5.56333481E-02 1.07889374E-04 3 -1.74716515E-07 6.81383819E-11 3.04900586E+04 2.30505020E+01+1.14939875E+03 4 103-29-7 C14H14 BIBENZYL C6H5C2H4C6H5 SIGMA(Exter)=2 STATWT=1 IA=33.8630 IB=314.7877 IC=340.5755 (Ir(C6H5)=15.115526 ROSYM=2 V(3)=1035 cm-1)x2 Ir(C6H5CH2)=61.97503 ROSYM=2 V(3)=980. cm-1 Nu=3208(2),3195(2),3186(2),3171.5(4),3098,3076,3052, 3042,1665(2),1644(2),1546(2),1531,1514,1501(2),1388,1374,1359,1361(2),1312,1311, 1234(2),1213(2),1192(2),1177,1121,1098,1058(2),1020,1018(2),1010,993,992,964(2), 865,860(2),807,780,775,758,716(2),637,636,625,538,532,483,418(2),374,317,295, 237,120.8,61.4 REF=Burcat G3B3 calc. HF298=135+/-1.3 kJ REF=Coleman & Pilcher Trans Faraday Soc. 62,(1966),821-827. {HF298=143.51 KJ REF=Benson; HF298=179.6 kJ REF=Green RMG 2013} Max Lst. Sq. Error Cp @ 200 K 0.9%. HF298(Liq)=52.62 kJ HF298(solid)=51.5+/-1.3 kJ C14H14 Bibenzyl T 5/04C 14.H 14. 0. 0.G 200.000 6000.000 B 182.26096 1 2.65979897E+01 4.68689340E-02-1.69056103E-05 2.73737090E-09-1.64235887E-13 2 3.18810786E+03-1.14827874E+02 1.30521842E+00 5.76220698E-02 1.22418244E-04 3 -2.18120750E-07 9.59096665E-11 1.26627763E+04 2.90742354E+01 1.63088384E+04 4 1120-36-1 C14H28 1-tetradecene CH2=CHC12H25 Data taken from TRC 12/1953 tables to 1500 K and extrapolated to 5000 K using Wilhoit's polynomials. HF298=-49.36 kcal HF0=-128.5 kJ {HF0=-132.6 kJ REF=TRC 52} Max Lst Sq Error Co @ 400 & 1300 K 0.57% C14H28 1-tetra T 4/10C 14.H 28. 0. 0.G 298.150 5000.000 C 196.37212 1 2.92612170E+01 8.36882496E-02-3.29144583E-05 6.01622692E-09-4.14730329E-13 2 -4.01285609E+04-1.13578196E+02-3.32369651E+00 1.70787378E-01-1.23665183E-04 3 5.31280659E-08-1.12900593E-11-3.04458638E+04 5.68015319E+01-2.48387746E+04 4 295-17-0 C14H28 CycloTetraDecane SIGMA=1 STATWT=1 IA=121.2866 IB=172.451 IC=273.5823 Nu=52.65,65.92,79.42,116,128.5,144.5,166.5,186.5,203.6,211,246.5,266,289,291,311, 339,375,405,439,471,513,523,719,728,735,753,760,781,825,838,849,876,898,912,940, 947,973,996,1006,1031,1036,1056,1062,1071,1086,1096(2),1099.5,1117,1139,1164, 1183,1188,1211,1238,1252,1267.5,1293.5(2),1308.5,1319,1325,1332,1339,1342(2), 1348,1353,1369,1382.2(2),1390,1395.2(2),1407,1411.6(2),1417,1495.3(2),1500.3(2), 1503(2),1510.2(4),1517,1520.5(2),1527,3012.5(2),3016(2),3017,3021(2),3025(2), 3028.1(2),3029.5,3034(2),3050(3),3055(2),3062.5(2),3065,3068,3071,3075.5,3091, 3097,3106 REF=Burcat B3LYP/6-31G(d) HF298=-239.2+/-2.3 kJ REF=Frisch et al JACS 86,(1964),335 {HF298=-241.4 kJ REF=NIST 94} Max Lst Sq Error Cp @ 200 K 0.83%. C14H28 Cy4Decane T 3/12C 14.H 28. 0. 0.G 200.000 6000.000 B 196.37212 1 2.72107032E+01 8.62589836E-02-3.10224889E-05 5.01180297E-09-3.00171900E-13 2 -4.49921289E+04-1.23228109E+02 1.10356442E+01 3.37215522E-04 3.54395253E-04 3 -4.60661801E-07 1.82052517E-10-3.43809033E+04-8.64549963E+00-2.87689834E+04 4 544-63-8 C14H28O2 Myristic (Tetradecanoic) acid n-C13H27COOH SIGMA=1 STATWT=1 IA=80.1481 IB=978.4962 IC=1029.6356 Ir(OH)=0.14246 ROSYM=1 V(3)=280. cm-1 Ir(CH3)=0.52574 ROSYM=3. V(3)=340. cm-1 Ir(C2H5)=5.63081 ROSYM=1 V(3)=900. cm-1 Ir(COOH)=7.026 ROSYM=1 V(3)=1800. cm-1 Nu=45.81,62.89,77.05,82.4,90, 107,126,136,155,159,185,223,242,250,266,291,330,390,434,493,507.5,530(2),635, 672,732,736(2),750,767,803,831.5,855,877,884,900,941,973.5,983,1008,1021.5,1030, 1035,1047,1064,1070,1084(2),1089,1105,1141,1148,1162.5,1179,1218,1240,1248,1271, 1279,1294,1298,1312,1320,1327,1331,1337,1341.5(2),1348,1353,1361,1390.5,1394, 1412,1416(3),1426,1432,1472.5,1495,1497(2),1499.37(2),1501,1508(2),1514,1517, 1520,1525,1526.5,1845,3009(3),3014(4),3026(3),3034,3037,3039,3041.5(2), 3044.5(2),3050,3053,3061.5,3070,3071,3077(2),3097.5,3106,3110,3753 REF=Burcat B3LYP/6-31G(d) HF298=-160.7+/-3.5 kcal REF=Osmont et al IJCK 39,(2007),481 {HF298=-163.5+/-0.9 kcal REF=Adrianse et al Recl Trav Chim Pays-Bas 84, (1965), 393; HF298=-165.8 kcal REF=Domalski & Hearing JPCRD 22,(1993),805; HF298=-163.7+/-2.9 kcal REF=Swain et al JACS 86,(1964),2562} HF298(liq)=-834.1 /-834.7+/-1.5 kJ REF=NIST Webbook 2008. Max Lst Sq Error Cp @ 200 K 0.66%. C14H28O2 Myristc T 5/11C 14.H 28.O 2. 0.G 200.000 6000.000 B 228.37092 1 3.26559597E+01 8.47272883E-02-3.05709950E-05 4.94656163E-09-2.96508036E-13 2 -9.86094391E+04-1.42267204E+02 1.60516759E+01 2.79601992E-03 3.44722151E-04 3 -4.50434902E-07 1.78327362E-10-8.80166445E+04-2.61463263E+01-8.08669182E+04 4 106-33-2 C14H28O2 Ethyl Lauric ester (Ethyl Dodecanoate) C11H23COOC2H5 HF298=-157.2 kcal HF Cp & S calculated using B3LYP/6-31G(d,p) corrected atomization "anharmonic" data 300-5000 K REF=Osmont et al IJCK 39,(2007),481 HF298(liq)=-732.6 kJ REF=Webbook NIST 2009. Max Lst Sq Error Cp @ 1500 K 0.30% C14H28O2 Ethyl D T 7/09C 14.H 28.O 2. 0.G 298.150 5000.000 D 228.37092 1 3.24284480E+01 8.55319704E-02-3.33481266E-05 5.94879353E-09-3.98815146E-13 2 -9.57757641E+04-1.31959238E+02 5.56075248E-01 1.48709368E-01-4.30450949E-05 3 -4.37222317E-08 2.75281828E-11-8.54274106E+04 3.93496886E+01-7.91056599E+04 4 629-59-4 C14H30 n-Tetradecane Calculated from TRC/10/75 values to 1000 K, Extrapolated using Wilhoit's polynomials to 5000. K HF298=-332.1+/-1.8 kJ REF=Prosen & Rossini J Res NBS (1945),263 {HF298=-332.03 kJ REF=Thergas} Max Lst Sq Error Cp @ 200 K 0.82% @ 2100 K 0.33%. n-C14H30 Tetrade T 2/10C 14.H 30. 0. 0.G 200.000 5000.000 C 198.38800 1 4.04003173E+01 7.08444774E-02-2.77400669E-05 5.12326120E-09-3.57048031E-13 2 -5.96395764E+04-1.76386929E+02 2.15069837E+01-2.14808301E-02 4.07300016E-04 3 -5.30537029E-07 2.11481800E-10-4.80496471E+04-4.54774200E+01-3.99422215E+04 4 610-48-0 C15H12 1-Methyl Anthracene C14H9-CH3 SIGMA=1 STATWT=1 IA=57.6869 IB=202.3592 IC=259.5265 Ir(CH3)=0.52574 ROSYM=3 V(3)=1000. cm-1 Nu=3202.3(2),3195(2),3181(2),3174.6(2),3170,3127,3086,3034,1684,1679,1639,1615, 1598,1524,1513,1497.5(2),1469,1443,1433,1425.5,1414.5,1389,1345,1305.5,1300, 1287.5,1227,1201,1195,11778,1162,1098,1068,1061,1036,993,988,978.5,964,923,919, 901.5,895,862(2),802(2),778,764,750,730,657,631,594,553(2),523,508,485,450,405, 394,322,290,250.5,205,200,184.5,93 REF=Burcat B3LYP/6-31G(d) HF298=44.2 kcal REF=NIST 94 Max Lst Sq Error Cp @ 200 K 0.67%. C15H12 1-MethylA T10/13C 15.H 12. 0. 0.G 200.000 6000.000 B 192.25578 1 2.74647174E+01 4.60944365E-02-1.67359376E-05 2.72210629E-09-1.63838816E-13 2 8.78124386E+03-1.26483245E+02-1.36983741E+00 7.85547945E-02 6.89929846E-05 3 -1.60305114E-07 7.35086558E-11 1.88316184E+04 3.32982675E+01 2.22421766E+04 4 832-64-4 or 31711-53-2 C15H12 4-Methyl Phenantrene SIGMA=1 STATWT=1 IA=72.5593 IB=159.239 IC=230.6717 Ir(CH3)=0.5214 ROSYM=3 V(3)=4.9 cm-1 Nu=3322,3207(2),3197,3189, 3186,3179.2(2),3176,3124,3103,3044,186,1669,1655.5,1624,1583,1550,1542,1529, 1501,1484,1467,1447.5,1431.5,1378,1361,1328,1306,1269,1252,1239,1204.5,1199, 1190,1162,1142,1084.5,1073,1056,1010,987,983,977,966,948,908,884,855,843,812, 807,790,757,732,727,681,611,582,565,545,517.5(2),497,471,421,405,348,336,278, 254.5,231,183,91.67 REF=Burcat B3LYP/6-31G(d) HF298=195.8+/-1.1 kJ REF=Web- book Max Lst Sq Error Cp @ 200 K 0.73%. C15H12 4-Methy T10/13C 15.H 12. 0. 0.G 200.000 6000.000 B 192.25578 1 2.65916578E+01 4.68870240E-02-1.70256716E-05 2.76951936E-09-1.66706805E-13 2 1.02425290E+04-1.22006755E+02-1.53969632E+00 7.22202672E-02 8.71365285E-05 3 -1.78927338E-07 8.01660610E-11 2.03441888E+04 3.53858385E+01 2.35491929E+04 4 4569-45-3 C15H14 (,9-Dimethyl Fluorene SIGMA=2 STATWT=1 IA=79.4530 IB=152.7553 IC=214.0742 [Ir(CH3)=0.52574 ROSYM=3 V(3)=900. cm-1]x2 Nu=3203.5(2), 3190.5(2),3179.6(2),3172.7(2),3128.1(2),3114,3109,3042.5(2),1661(2),1638,1634, 1527,1522,1513.5(2),1498(2),1488.5(2),1431,1409,1393.1354,1328,1325,1278,1250, 1233,1187.5(2),1164,1156,1140,1114,1101,1053.2(2),1035,1024,983.2(2),954,944(3), 890,884,806.5,803,777.2(2)767,752,717,635,606,581,579,556,519,496,438,420,355, 323.6(2),284,241,237.5,204,194,124.5 REF=Burcat B3LYP/6-31G(d). HF298=105.3 kJ Max Lst Sq Error Cp @ 200 K 0.61% @ 1300 K 0.58%. C15H14 9,9 dime T 4/14C 15.H 14. 0. 0.G 200.000 6000.000 B 194.27166 1 2.80680992E+01 5.02138236E-02-1.81580572E-05 2.94525942E-09-1.76923887E-13 2 -1.18242877E+03-1.30572338E+02-4.43898393E-01 8.01095117E-02 7.32275544E-05 3 -1.65186867E-07 7.51859002E-11 8.88032098E+03 2.79964065E+01 1.26646068E+04 4 80-05-7 C15H16O2 BisPhenol (HO-C6H4-)2C(CH3)2 SIGMA=8 STATWT=1 IA=96.3968 IB=325.197 IC=368.0958 [Ir(CH3)=0.5214 ROSYM=3 V(3)=4.9 cm-1]x2 [Ir(OH)=0.1336 ROSYM=1 V(3)=1213. cm-1]x2 Nu=3823.5(2),3217(2),3201.5(2), 3192(2),3160(2),3126.4(2),3116.5(2)3047,3042,1674(2),1645,1642,1559,1557, 1522.5(2),1508,1499.5,1472(2)1432,1410,1379.5(2),1339.4(2),1307(2),1264,1252, 1208.5(2),1202(2),1173,1143,1137,1129,1107,1034,1028.5(2),962.5(2),954(2),942, 932,857,847.5,844(2),818(2),769,744,732,657(2),646,575,565,543,497,476,430, 423(2),411,385,345.5(2),341,333,323,299,272.4(2),229,191.5,159 REF=Burcat B3LYP/6-31G(d) HF298=-60.0 kcal REF=NIST 94 HF298(solid)=-349.4+/-1.7 kcal REF=Webbook 2014 Max Lst Sq Error Cp @ 1300 K 0.53%. C15H16O2 BisPhe T 3/14C 15.H 16.O 2. 0.G 200.000 6000.000 C 228.28634 1 3.36910150E+01 5.43226596E-02-1.94867119E-05 3.14461663E-09-1.88252455E-13 2 -4.62053961E+04-1.57013236E+02-3.95298546E+00 1.23741981E-01 4.49099248E-06 3 -1.11899619E-07 5.91029578E-11-3.43608076E+04 4.51394094E+01-3.01929999E+04 4 13360-61-7 C15H30 1-Pentadecene CH2=CHC13H27 Calculated from TRC/12/52 values to 1500 K. Extrapolated using Wilhoit's polynomials. HF298=-54.31 kcal HF0=-35.37 kcal