Table 4. 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 The Database was last updated on 9 February 2012 Discard Previous Versions 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 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 2010 version on 31 December 2010: HOBr,DOBr,O4,O4+,O4-,N4x2,N4+,N4-,N2H3+,N2H4+,CBr2O,F2+,F2-,NCN+,NCN-,CH2O+, CCH2-,FOF+,FOF-,HF+,C6H14O-3,C7H6O2,DP,PH+,PH-,PH2+,PH3+,NH-,Ge-,P+,P-,C13H26O2, C15H30O2,C20H38O2,C3H6O2x2,C22H44O2,C20H32O2,C24H48O2,BrCN,C2H4Br2,Po2,Po, C24H46O2,H2O3,CBr2CLF,CBrCL2F,CHBrCL2,CHBr2CL,CHBr2F,CH2BrF,HOBr+,BrCN+,ClCN+, FCN+,HBr+,CBr3Cl,CBr3F,C6H10O5,C2H5NH2,COF2+,COF2-,HFCO,CH3Br+,CH4-,BrCH2CH2OH, ClCH2CH2OH,FCH2CH2OH,C2H5+,C2H5-,C2H6-,CH3OH-,HCOO-,C2H5O-,N2*excited,CH5O+, CH3OO+,CH3OO-,CH3CHOH-,CH3CHOH+,CH3COCL,CH3I+,CH5+,CH3COOH+,ICN,CO2-,CF2-, CH3NH-,CH3NH2+,CH3NH2-,CNN+,CNN-,CNO,CNO-,CHF+,CHF-,HNCO+,CH3NH3+,HCCOH+,NCO+, NCO-,(CH3)3N,C4H2+,CH3CHO-,HCNO+,*CH2NH2+,CH3CC-,N2H3-,CH2(OO),NCCN+,CH2OO-, CH2NH+,HOOOH+,CH*(O-O),HOOO,HOOO+,C6H5Br+,C6H5F+,C6H5CL+,C6H5I+,C2H2I2,IC2H4OH, (CH2I)2,N2H2+x2,N2H2-x2,HCOH+,HCOH-,CFO-,HNO2+x2,HNO2-x2,ONONO2,ONONO-,N2H-, HNNH,H2NN,H2NN+,H2NN-,N2O,N2O+,N2O-,Pox2,Cux2,CH2(OO)+,CH2(OO)-,HOCO+,O(OO), N(OO),N(OO)+,N(OO)-,Rn+,Pb+,Pb-,C8H6,Cr(OH)6,C8H14,C3H3,Zn+,Zr+,Zr-,S+,Si+,Sn+, S-,SN-,C6H3,C3O2+,C7H14O,C10H20,HNOHx5,NOH,NOH+,NOH-,HFCO+,C3H3-,C4H8O,C6H12O, C4H5O2,C4H6O2,C5H8O2x2,HOCL+,HOF+,H2N2O,C5H5+x2,C5H3+,CO3-,HCO3-,C6H7+x2,C10H9+, C7H7+x2,C8H9+,C9H7+,C4H5+,FHF-,CH3CH,CH3CH-,CH3C,DNO-,HNO+,HNO-,CH3C-,C6H3N3O7, C(OO),H2O2+cis,CNH2,CNH2+,HCNH2+,HCNH2-, The following species were recalculated after the archival of the 2010 version on 31 December 2010: C2H2O4,BrO2x2,Br2Ox2,NO-,P4,Br,Br2,HBr,HOBR,BrO,HF,C18H36O2,C18H32O2,C12H24O2, C16H30O2,C16H32O2,C14H28O2,C18H36O2,C18H34O2,C18H32O2,C18H30O2,HOF,CH2O,CH3F, CBr4,*CH2CH2OH,F-,COF2,CI4,FCN,C5H6,CH3O-,CH3F+,CH3CHOH,C2H3I,D-,H2-,H3+,CHBr3, N2-,C2-,CF3I,C2H5F,CH2Br2,C2HF3,C2F6,C2Br2,C2HBr,CN+,CN-,C2H3CL,CHCLF2,CCL2F2, C2H4F2,C2H4CL2,CH3CH2O,CH2CF2,OFO,C20H40O2,1,1-CH2CF2,C6H6x3,N2H3,C2F6O2, CBr2Cl2,CBr2F2,C3H3,CCl3F,C2HF,C2F2,C2CL2,C2H4O2,cyC3H4,CCH2,CH3CC,C17H34O2,CHF, N3,CF+,N3+,N3-,HCOO,CF-,NCN+,NCN-,C3O2,C2H3O+,N3H,CH2=NH,N2H,CF3-,CNN,HNC+, H2O(cr),C2O,*CH2NH2,N2H4+,N2H3+,C3H7Ix2,N2H2,FCO,HCCH+,HNO2,PH3+,C6H3,CH2Nx3, CH2N-x2,FOO+,C7H8x3,C7H12,C7H10,C4H10O,C7H16Ox2,C9H10,C9H11,C4H8,NCN,C6H7,C6H7N, 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. 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. F - THERGAS calculations. IU-IUPAC data, calculated by the commitee for revising radical thermochemistry. 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. 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. 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 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 01.96128 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 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 B 10.81100 1 4.65240353E-01 5.41340428E-03-4.27394502E-06 1.64078967E-09-2.36097143E-13 2 -3.82371279E+02-3.49026326E+00-8.08653398E-01 7.60878131E-03 3.61359016E-06 3 -1.98165796E-08 1.32820096E-11-9.61202580E+01 3.02870683E+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 12512-02-9 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} 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 B2O3(cr) tpis96B 2.O 3.0 0.0 0.S 298.150 723.000 B 69.61820 1 0. 0. 0. 0. 0. 2 0. 0. 7.71434516E+00 7.77472154E-03-2.20806758E+05 3 0.00000000E+00 0.00000000E+00-1.56552154E+05-4.10221735E+01-1.53166670E+05 4 B2O3(L) tpis96B 2.O 3.0 0.0 0.L 723.000 6000.000 B 69.61820 1 1.52801548E+01 3.77412499E+05 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 -1.56208913E+05-8.05520860E+01 0. 0. 0. 3 0. 0. 0. 0. 0. 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 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 T04/09BI 1. 0. 0. 0.L 544.520 1900.000 E 208.98038 1 -2.61279094E+02 7.38661113E-01-7.56787185E-04 3.38925167E-07-5.61422056E-11 2 7.35420506E+04 1.35718222E+03-4.78177024E+02 2.50613710E+00-4.79555948E-03 3 4.01817610E-06-1.24719890E-09 7.13580252E+04 2.17871740E+03 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 REF=Gurvich 1989 HF298=-35.85+/-0.15 kJ REF=ATcT C {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=-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 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 15656-19-6 BrO T0= 0. SIGMA= 1. STATW= 2. BE= 0.429798 1 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 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 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 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. 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 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} 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 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=-650.59+/-1.97 kJ REF=ATcT A {HF298=-652.17+/-0.6 kJ REF=ATcT C 2011; HF298=-652.95 kJ REF=Burcat G3B3 calc 2008; HF298=-648.8 +/-2.3 kJ REF=Gurvich 91} Max Lst Sq Error Cp @ 1300 K 0.33%. CF3Br Freon 1301 ATcT/AC 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 -8.19308539E+04-2.45567155E+01 1.92067214E+00 3.10919159E-02-3.85950853E-05 3 2.31847352E-08-5.46470390E-12-7.99043849E+04 1.71123451E+01-7.82475456E+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 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 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=135.74+/-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 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 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 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 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 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 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 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 4 676-49-3 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 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 13031-32-8 CD3NO2 Nitro-Methane D3 STATWT=1 SYMNO=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 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=1119.69+/-0.55 kJ REF=ATcT C 2011 {HF0=1327.6+/-0.96 kJ REF=JANAF 70} Thermal Electron Convent. Max Lst Sq Error Cp @ 1300 K 0.26%. CF+ T 7/11C 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 1.33443771E+05 2.84780658E+00 3.58302425E+00-1.86525968E-03 8.53751431E-06 3 -9.32468003E-09 3.33948856E-12 1.33623034E+05 4.07366057E+00 1.34666986E+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 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 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=-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 ATcT/AC 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 -2.49202461E+04-2.63410779E+00 3.56435487E+00 1.23021056E-03 1.39909866E-05 3 -2.13708286E-08 9.10710807E-12-2.42062274E+04 7.83907808E+00-2.30031595E+04 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=-2016.096+/-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 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 HF298=-230+/-15 kJ REF=Gurvich 91 {HF298=-231.75+/-5.36 kJ REF=ATcT C 2011; HF298=-229.95+/-8 kJ REF=Ruscic G 3B3 calc} Max Lst Sq Error Cp @ 1300 K 0.33% CHFCLBr A 6/05 ***WARNING*** G 200.000 6000.000 B 147.37374 1 8.52418597E+00 4.15098908E-03-1.53297038E-06 2.52169636E-10-1.52968772E-14 2 -3.07897222E+04-1.40266403E+01 2.84647307E+00 2.04936069E-02-1.70058829E-05 3 4.11372351E-09 9.31156800E-13-2.92803600E+04 1.50636514E+01-2.76624840E+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 NU=3000,1201,815 A0=15.759 B0=0.605 C0=0.581 T0=1470. SIGMA=1 STATWT=3 A0=15.759 B0=0.605 C0=0.581 Nu=3000,1201,850 T0=12280 SIGMA=1 STATWT=1 A0=15.759 B0=0.605 C0=0.581 Nu=3000,987,873 REF=TSIV 91 + Jacox HF298=297.1 REF=TRC 12/93 {HF298=308.28 kJ REF=TSIV 91} MAX LST SQ ERROR CP @ 700 K 0.47% CHCL g 9/99C 1.H 1.CL 1. 0.G 200.000 6000.000 48.47134 1 6.65408153E+00 1.74570320E-04-4.37504887E-08 8.56396359E-12-6.70548082E-16 2 3.32813768E+04-1.07631238E+01 4.62343477E+00-1.03131685E-02 5.00558316E-05 3 -6.21788813E-08 2.46055782E-11 3.44816438E+04 3.27962111E+00 3.57327131E+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=-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% CHF2CL HCFC-22 T 6/11C 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 -6.10833550E+04-1.29719847E+01 2.58815578E+00 1.48447979E-02 1.50136954E-07 3 -1.39370626E-08 7.48510026E-12-5.94759437E+04 1.47131828E+01-5.80671621E+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. 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 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 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%. 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} 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 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; CHF0=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 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 4 517-25-9 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} 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 2564-86-5 COOH CARBOXYL RADICAL Equil SIGMA=1 STATWT=2 IAIBIC=35. NU=3316,1797,1261, 1088,620,615 REF=TSIV HF298=-181.32+/-2.3 kJ HF298-trans=-181.32+/-2.30 kJ HF298-cis=-176.34+/-3.88 kJ REF=ATcT A {HF298=-183.971+/-0.533 kJ equil; HF298(trans)=-184.36+/-0.53 kJ; HF298(cis)=-177.063+/-0.6 kJ; REF=ATcT C 2011; HF298=-213.+/-13 KJ REF=Gurvich 91; HF298=-185.7 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.39%. COOH equilib ATcT/AC 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 -2.38606717E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 -1.07135205E-08 5.11587057E-12-2.30281524E+04 1.12925886E+01-2.18076591E+04 4 638-71-1 HOCO+ Carboxy 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 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 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 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 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 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 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 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 19710-56-6 CH2O Hydroxymethylene CH**OH biradical 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 Bi 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 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=-378.6 kJ REF=CHAO & ZWOLINSKI JPCRD 7.(1978),363 {HF298=-378.5+/-0.2 kJ for eq. mix REF=ATcT C HF298=-363.9 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @ 6000 K 0.47% HCOOH FORMIC ACID L 8/88H 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 -0.47514850E+05 0.84788383E+00 0.38983616E+01-0.35587795E-02 0.35520538E-04 3 -0.43849959E-07 0.17107769E-10-0.46770609E+05 0.73495397E+01-0.45531246E+05 4 93207-29-5 CH2OO- anion structure unclear 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 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 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 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=138.18+/-1.11 kJ REF=ATcT C 2011 {HF298=147.58 kJ REF=Burcat G3B3} Thermal Electron Convention. Max Lst Sq Error Cp @ 1300 K 0.64% CH3- anion HF29 T08/11C 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 1.54948150E+04 7.08858593E+00 4.35455260E+00-5.41267010E-03 2.17108901E-05 3 -1.94567085E-08 5.95104197E-12 1.54052322E+04-7.27195578E-01 1.66191393E+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; 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 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 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, Mom=CH3I HF298=935.4+/-0.17 REF=ATcT C 2011 Max Lst Sq Error Cp @ 6000 K 0.49%. CH3I+ cation T 8/11C 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 1.10585531E+05 2.78617983E+00 2.14010775E+00 1.24102018E-02-4.42959276E-06 3 -2.00362076E-09 1.57345656E-12 1.11354804E+05 1.56206059E+01 1.12502120E+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=76.47 kcal REF=G2 Melius Max Lst Sq Error Cp @ 400 K and 6000 K 0.57% CH3N Methyl-N Rad T09/02C 1.H 3.N 1. 0.G 200.000 6000.000 B 29.04122 1 3.87086792E+00 8.06656758E-03-2.88308716E-06 4.63684143E-10-2.76798427E-14 2 3.66640085E+04 2.20218960E+00 4.12712382E+00-6.90772784E-03 4.47646681E-05 3 -5.27072008E-08 2.02134894E-11 3.72568026E+04 4.24579036E+00 3.84809784E+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 SYNMO = 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 4 624-91-9 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 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 HF298=1061.172+/-0.7 kJ REF=ATcT C (2011) 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 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 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=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 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}. 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 HF298=-57.101 kcal {HF298=-238.398+/-0.17 kJ REF=ATcT C} CH3OH(L) P12/84C 1.H 4.O 1. 0.C 175.610 390.000 B 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-10-3.15401115E+04-4.68827360E+01-2.87341046E+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 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 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 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 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 REF=Dewar & Rzepa J Mol. Struct 40, (1977),145 HF298=-4.632+/-2 kcal REF=Burcat G3B3 {HF298=-5.5 kcal REF=Stull, Westrum & Sinke 1969 based on 1937 ref; HF298=-20.91+/-0.5 kJ REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000K 0.58%. CH3NH2 methyl am T09/09C 1.H 5.N 1. 0.G 200.000 6000.000 B 31.05714 1 3.78609899E+00 1.26969570E-02-4.46778553E-06 7.11021516E-10-4.21332621E-14 2 -4.38100060E+03 1.86268606E+00 4.65718252E+00-7.37953092E-03 5.45297099E-05 3 -6.24993857E-08 2.33761829E-11-3.76073340E+03 1.63875112E+00-2.33089960E+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 Rydberg cation 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=138.028+/-2. kcal REF=Burcat G3B3 {HF298=176.0 kcal REF=Brown & Eraslan C&F 73(1),(1988),1 estim.} Max Lst Sq Error Cp @ 6000 K 0.48%. CH5O+ OH2CH3 T 8/11C 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 6.73969035E+04 1.71193370E+00 2.63252920E+00 9.23812483E-03 1.43800480E-05 3 -2.22087922E-08 8.80207817E-12 6.81751824E+04 1.11834286E+01 6.94579899E+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 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=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 28269-67-2 CNO- anion SIGMA=1 STATWE=1 IB=6.9969 Nu=2125,1220,511.7(2) REF=Burcat G3B3 HF298=-53.39+/-1.95 kJ REF=ATcT C 2011 {HF298=-56.59+/-8. kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 1300 K 0.38%. CNO- T 8/11C 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 -8.22645687E+03-3.45452245E+00 2.64569356E+00 1.01660193E-02-1.15772759E-05 3 7.62456948E-09-2.18507611E-12-7.57371718E+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 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=457.8+/-2.0 kJ REF=ATcT D 2012 E.Goos et al Proc Comb Symp 2012 {HF298=445.73+/-1.7 kJ REF=ATcT C 2011; HF0=500.+/-25 kJ REF=Gurvich 1991} Max Lst Sq Error Cp @ 1300 K 0.36%. NCN T 1/12N 2.C 1. 0. 0.G 200.000 6000.000 B 40.02418 1 5.68743460E+00 1.82663439E-03-7.07551130E-07 1.19517763E-10-7.31862017E-15 2 5.30454071E+04-6.31950475E+00 2.79807986E+00 1.00008861E-02-9.59242059E-06 3 4.75565678E-09-1.04348512E-12 5.38574577E+04 8.62129570E+00 5.50603704E+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 4 509-14-8 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 4 630-08-0 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 4 463-58-1 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 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 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 138832-57-2 CO2 cyclo C(OO) biradical 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 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 12326-85-1 CP CARBON PHOSPHIDE Calculated from Original Tables of Gurvich HF298=520.141+/-10. kJ REF=Gurvich 1991 {HF298=449.9+/-9 kJ REF=JANAF 1985} Max Lst Sq Error Cp @ 6000 K 0.93% CP tpis91C 1.P 1. 0. 0.G 200.000 6000.000 A 42.98446 1 4.07734620E+00-1.69581233E-04 5.46807741E-07-1.50294846E-10 1.15819322E-14 2 6.12471476E+04 2.56975201E+00 3.70277049E+00-2.93989206E-03 1.25276124E-05 3 -1.45997217E-08 5.62509067E-12 6.15029321E+04 5.35023631E+00 6.25607288E+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=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=116.9 kJ REF=TRC 6/2001} 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 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 IAIBIC=9.9E-113 NU=625,950,850,1600, 300,200(2),400,450 HF298=190.28 KJ REF=TSIV 1979 Max Lst Sq Error Cp @ 1200 K 0.3% C2CL3 RUS 79C 2CL 3 0 0G 200.000 6000.000 C 130.38010 1 0.10595050E+02 0.24399967E-02-0.95037713E-06 0.16169666E-09-0.10033459E-13 2 0.19234142E+05-0.22503828E+02 0.26913275E+01 0.34419583E-01-0.54507749E-04 3 0.43131421E-07-0.13498250E-10 0.20955741E+05 0.15941066E+02 0.22885293E+05 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 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 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 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=14.9399 Nu=3501,2223,752,584(2), 306(2) HF298=227.29 kJ REF=Burcat G3B3 {HF298=228.99+/-1.04 kJ REF=ATcT C; 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 0.24% C2HCl T05/08C 2.H 1.CL 1. 0.G 200.000 6000.000 B 60.48204 1 6.52865585E+00 3.32425623E-03-1.14637403E-06 1.79972218E-10-1.05639468E-14 2 2.51378884E+04-9.16499932E+00 1.25077097E+00 3.10939695E-02-5.78728028E-05 3 5.20651866E-08-1.76611780E-11 2.59985454E+04 1.50044210E+01 2.73367422E+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 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 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 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 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 2 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 4 436-51-4 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 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 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 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 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 4 144-62-7 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 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 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 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 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 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 4 107-16-4 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 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} 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 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 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 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 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 4 557-75-5 C2H4O Vinyl Alcohol IA=1.363243 IB=7.9930197 IC=9.3562625 NU=412,470.5,693.4, 922,926.3,1029,1054.3,1293,1315.3,1434.7,1645.4,2964.6,3022,3050,3461 BROT=6.414 ROSYM=1 V(3)=1067. V(6)=-1.49 Ref= Ab-Initio Calc Karni,Oref & Burcat TAE Report 643 1989. 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 0.45% C2H4O vinyl alco T03/10C 2.H 4.O 1. 0.G 200.000 6000.000 B 44.05256 1 7.49818166E+00 1.03957000E-02-3.66891058E-06 5.85205827E-10-3.47373827E-14 2 -1.81643092E+04-1.38388104E+01 2.28758479E+00 1.97013262E-02 1.96382662E-06 3 -1.94389758E-08 1.02616778E-11-1.65373421E+04 1.41333462E+01-1.49958566E+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=-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- Acetalde T 8/11C 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 -9.39152427E+03-3.94952611E+00 3.87000269E+00 5.37882936E-03 2.35266108E-05 3 -2.99887734E-08 1.09499453E-11-8.23341949E+03 8.38649055E+00-6.68674402E+03 4 141-46-8 C2H4O2 Acetaldehyde-1-ol 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.} 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 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 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 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=-61.60+/-1.01 kJ REF=ATCT A {HF298=-63.13+/-0.3 kJ REF=ATcT C 2011; 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 ATcT/AC 2.H 5.BR 1. 0.G 200.000 6000.000 B 108.96510 1 6.95002116E+00 1.28709161E-02-4.60446763E-06 7.41067324E-10-4.42632344E-14 2 -1.06394105E+04-1.00517817E+01 3.62900361E+00 6.37387681E-03 3.97846545E-05 3 -5.78493445E-08 2.39750833E-11-9.02251371E+03 1.07167737E+01-7.40873485E+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 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 {HF298=-24.8 kcal REF=Melius Database 1988 D74B} 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 4 625-58-1 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 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 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 4 871-31-8 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 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 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 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 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 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 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 Nu=2989,2926,1583,1437,1381,1179,919,591, 2977,1416,1027,2981,1440,1111,312,2988,2925,1447,1384,1112,1008,353,(214.8,222 TORSION) HF298=35.54 kcal. REF=PAMIDIMUKKALA, ROGERS & SKINNER JPCRD 11,(1982) ,83 MAX LST SQ ERROR Cp @ 1300. 0.61%. C2H6N2 Azomethan T01/10C 2.H 6.N 2. 0.G 200.000 6000.000 B 58.08252 1 7.44029497E+00 1.74495867E-02-6.27722116E-06 1.01407900E-09-6.07284936E-14 2 1.42005352E+04-1.06530409E+01 6.30579599E+00-2.32740063E-03 6.22189203E-05 3 -7.46638521E-08 2.80325474E-11 1.56923083E+04 9.15375069E-01 1.78843203E+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 4 115-10-6 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 4 107-21-1 C2H6O2 1,2 EthaneDiOl HO-CH2-CH2-OH 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 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 4 124-40-3 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 4 540-73-8 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 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 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 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. 460-19-5 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 4 592-04-1 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 4 918-37-6 C2N6O12 HEXANITROETHANE C2(NO2)6 SIGMA=6 IAIBIC=6364500.E-117 (IR(NO2)=59.6)x6 IR(C(NO2)3)=684 V(2)-NO2=2800 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=179.+/-5.9 kJ REF= Pepekin Miroshichenko, Lebedev, Aspin Rus J. Phys. Chem. Eng. Trans. 42, (1968),1583-1584 Max Lst Sq Error Cp @ 1200 K 0.58% Hexanitroethane T11/99C 2.N 6.O 12. 0.G 200.000 6000.000 C 300.05524 1 4.21870612E+01 1.23800129E-02-5.52306964E-06 1.00910711E-09-6.53407906E-14 2 5.66970453E+03-1.69918944E+02 1.06751275E+01 1.00230936E-01-1.00773651E-04 3 5.18003948E-08-1.19450365E-11 1.46844877E+04-6.42835467E+00 2.15286289E+04 4 12071-23-7 C2O 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 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 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 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 N/A C3Cl2 Cyclo (-CCl=C=CCl-) HF298=214.26+/-120. kJ REF+Thergas approx {HF298=336.48 kJ REF=Therm} Cp + S Estimated by Therm and extrapolated using Wilhoit's polynomials. Max Lst Sq Error Cp @ 500 K ***1.5%*** Very Rough Approx ***WARNING*** IT IS STRONGLY SUGESTED THAT THIS SPECIES CANNOT EXIST (-ClC=C=CCl-)The T 6/07C 3.CL 2. 0. 0.G 298.150 5000.000 F 106.93750 1 1.29970514E+01-1.53202361E-03 6.00721836E-07-9.70932268E-11 5.86000829E-15 2 2.15498772E+04-4.25774959E+01 3.36066968E+00 3.55611244E-02-5.33472098E-05 3 3.45554830E-08-8.16686645E-12 2.35937300E+04 4.36141150E+00 2.57694079E+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 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 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=18 CALCULATED AND EXTRAPOLATED USING BOZZELLI & RITTER'S PROGRAM. HF298=-1760.12 KJ. REF=DOMALSKI & HEARING JPCRD 22 (1993), p. 1065. C3F8 FC-218 T 1/94C 3F 8 0 0G 298.150 5000.000 D 188.02023 1 0.23380508E+02 0.71509045E-02-0.30004329E-05 0.55566723E-09-0.37865981E-13 2 -0.22034342E+06-0.89673706E+02 0.16732611E+01 0.72542284E-01-0.70291850E-04 3 0.25054365E-07-0.94876882E-12-0.21484389E+06 0.20590469E+02-0.21169268E+06 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 BI-RADICAL SINGLET SIGMA=2 STATWT=1 Ia=2.35340 Ib=2.4065 Ic=4.8941 Nu=788,887,[898,979],1063,1277,[1588,3080,3114] REF=Webbook NIST2000 +[]Vereecken, et al JCP 108,(1998),1068 HF298=114 kcal REF= Kiefer et.al. J. Phys. Chem 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(1) Cyclo T12/00C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04888 1 5.69445684E+00 6.53821901E-03-2.35907266E-06 3.82037384E-10-2.29227460E-14 2 5.49264274E+04-6.96163733E+00 3.18167129E+00-3.37611741E-04 3.95343765E-05 3 -5.49792422E-08 2.28335240E-11 5.61816758E+04 9.06482468E+00 5.73666999E+04 4 117992-80-0 C3H2 (3) RAD PROPADIENYLIDENE H2C*-CC*. TRIPLET SIGMA=1 STATWT=2 Ia=0.2852 Ib=7.9457 Ic=8.23089 REF=Melius A69E Nu=3116,3030,1409,1320,956,913,615,437, 344 HF298=155.6 kcal REF=Kiefer et.al. JPC 101, (1997), 4057 Singlete = 127.5 Kcal + 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 0.47% C3H2 H2C*-CC* T12/00C 3.H 2. 0. 0.G 200.000 6000.000 B 38.04888 1 6.67324762E+00 5.57728845E-03-1.99180164E-06 3.20289156E-10-1.91216272E-14 2 7.57571184E+04-9.72894405E+00 2.43417332E+00 1.73013063E-02-1.18294047E-05 3 1.02756396E-09 1.62626314E-12 7.69074892E+04 1.21012230E+01 7.83005132E+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 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 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 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 21540-27-2 CH2CCH+ Unclear structure SIGMA=1 STATWT=1 HF298=1194.25+/-0.47 kJ REF=ATcT C 2011 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 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.} 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 SYMNO=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 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 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 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=3107(2),3051,3021,3019,1477,1463,1389,1242,1184,1005,983,913,801,738,517,510, 418 REF=Sim, Shaub, Chin, Dupuis JCP 95,(1991),4315 HF298=39.1 Kcal REF=Wu & Kern JPC 91 (1987),6291 Max Lst Sq Error Cp @ 200 K 0.57%. C3H5 SYMMETRIC T 9/96C 3H 5 0 0G 200.000 6000.000 B 41.07270 1 0.70094568E+01 0.13106629E-01-0.46533442E-05 0.74514323E-09-0.44350051E-13 2 0.16412909E+05-0.13946114E+02 0.14698036E+01 0.19034365E-01 0.14480425E-04 3 -0.35468652E-07 0.16647594E-10 0.18325831E+05 0.16724114E+02 0.19675772E+05 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 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)=-371.1+/-1.7 kJ REF=Mirishnichenko ibid 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} 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 4 121-82-4 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.G 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 1-Propenol 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 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 CH2CH2CHO 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 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 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 4 287-27-4 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 Communication} 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 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.