! Extended Third Millennium Thermodynamic Database of New NASA Polynomials ! with Active Thermochemical Tables updates. ! Initiated and built by Alexander Burcat ! at the Faculty of Aerospace Engineering, Technion-IIT, Haifa! ! !DEDICATED TO THE MEMORY OF THE LATE Sanford Gordon, (1920-2001) OF NASA LEWIS ! ! IN CLEVELAND WHO INVESTIGATED AND DESIGNED THE NASA POLYNOMIALS; ! ! AND THE MEMORY OF THE LATE Bonnie J. McBride, (1934-2005) OF NASA LEWIS WHO ! ! WROTE THE CEA AND PAC PROGRAMS, COMPILED AND MAINTAINED THE NASA ! ! ! THERMOCHEMICAL DATABASES FOR 45 YEARS! ! ! MAY THEY 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. ! !For quotation write !Elke Goos, Alexander Burcat and Branko Ruscic New NASA Thermodynamic !Polynomials Database With Active Thermochemical Tables updates. Report !ANL 05/20 TAE 960. !; quote date. !mirrored at ;quote date. ! !FOR REFERENCIAL DATA SEE THE SAME SPECIES IN burcat.thr ! !FOR 9 CONSTANTS SPECIES NOT INCLUDED IN THIS FILE SEE ! Bi(cr) SOLID REFERENCE ELEMENT REF=Barin 95 HF298=CODATA 89 1 T04/09 BI 1.00 0.00 0.00 0.00 0.00 1 208.9803800 0.000 298.150 544.520 5 -2.0 -1.0 0.0 1.0 2.0 0.0 0.0 0.0 6430.000 -7.076225990D+05 6.885787560D+03-2.122486076D+01 3.549257640D-02-1.603065478D-05 0.000000000D+00 0.000000000D+00 0.000000000D+00-3.671353130D+04 1.369953694D+02 Bi(L) LIQUID REFERENCE ELEMENT REF=Barin 95 2 T04/09 BI 1.00 0.00 0.00 0.00 0.00 2 208.9803800 0.000 544.520 1000.000 6 -2.0 -1.0 0.0 1.0 2.0 3.0 0.0 0.0 6430.000 -4.171336960D+08 2.608370412D+06-6.445055390D+03 7.899231050D+00-4.797679620D-03 1.155663332D-06 0.000000000D+00 0.000000000D+00-1.462654490D+07 4.104658500D+04 1000.000 1900.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6430.000 -2.136075401D+10 9.217860130D+07-1.641264819D+05 1.543756987D+02-8.090849060D-02 2.240723570D-05-2.562412976D-09 0.000000000D+00-5.492863480D+08 1.094505396D+06 Bi GAS 298-2000 K BARIN 95 HF298=207 kJ REF=CODATA 75 2 T04/09 BI 1.00 0.00 0.00 0.00 0.00 0 208.9803800 207000.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 -1.719806619D+06 1.907814186D+04-8.230671470D+01 1.938284762D-01-2.407585143D-04 1.544596952D-07-4.008176370D-11 0.000000000D+00-7.180613700D+04 4.973697930D+02 1000.000 2000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6200.000 -8.033091640D+06 3.632371500D+04-6.457721140D+01 6.475763040D-02-3.448640660D-05 9.607862710D-09-1.092984853D-12 0.000000000D+00-1.907838683D+05 4.534591950D+02 Bi+ Cation HF298=219.463 kcal REF Gurvich,1992 Thermel 2 T09/10 BI 1.00E -1.00 0.00 0.00 0.00 0 208.9798314 918233.192 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 6.817123720D+03-7.262752110D+01 2.807750411D+00-6.664510740D-04 7.811565560D-07 -4.722094130D-10 1.155521066D-13 0.000000000D+00 1.100605742D+05 5.057573510D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6196.504 5.010294970D+06-1.463574691D+04 1.898893254D+01-9.005010590D-03 2.402974627D-06 -2.722964988D-10 1.084003802D-14 0.000000000D+00 2.030809727D+05-1.112922624D+02 BiCl HF298=74.30 kJ REF=Burcat PM3 Mopac 2000. 3 T01/10 BI 1.00CL 1.00 0.00 0.00 0.00 0 244.4330800 74300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 -3.003367556D+03 2.053002934D+02-1.744199817D+00 5.972652660D-02-2.876591307D-04 7.101185560D-07-7.156714420D-10 0.000000000D+00 7.096840210D+03 3.148528608D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 3.074198657D+03-1.692092731D+02 5.176960770D+00-1.453409431D-03 1.852868877D-06 -1.210955199D-09 3.231818130D-13 0.000000000D+00 8.417541340D+03 1.074430549D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9766.577 -6.119780060D+05 1.947123326D+03 1.999950216D+00 1.638855429D-03-5.301999220D-07 8.297655290D-11-4.215842240D-15 0.000000000D+00-4.649387570D+03 2.257905684D+01 BiCl2 HF298=-22.393 kcal Burcat PM3 3 T03/09 BI 1.00CL 2.00 0.00 0.00 0.00 0 279.8857800 -93692.312 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 1.639960877D+03-5.325921180D+01 2.831108627D+00 6.733878750D-02-4.586908450D-04 1.507101908D-06-1.955578691D-09 0.000000000D+00-1.280928955D+04 1.329418143D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 -6.019340690D+03-8.517302930D+01 7.356156930D+00-8.097061290D-04 1.028188746D-06 -6.831641350D-10 1.846125901D-13 0.000000000D+00-1.296850856D+04-3.262498010D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14850.246 -1.166347752D+04-8.498364250D+00 7.008002160D+00-3.773632420D-06 9.414295720D-10 -1.183604237D-13 5.892617300D-18 0.000000000D+00-1.335003833D+04-1.257516538D+00 BiCl3 HF298=-42.6 kcal Burcat PM3 CAS # 7789-60-2 3 T02/09 BI 1.00CL 3.00 0.00 0.00 0.00 0 315.3384800 -1109872.944 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 7.386459890D+03-5.149551080D+02 1.493426387D+01-2.327336877D-02 3.865937780D-05 6.985911610D-08-2.458365088D-10 0.000000000D+00-1.343124736D+05-3.678949740D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 -1.057050711D+04-5.897025890D+01 1.024914415D+01-5.704719340D-04 7.281016050D-07 -4.855873830D-10 1.315903252D-13 0.000000000D+00-1.362216989D+05-1.360353927D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20878.443 -1.430348136D+04-6.088054750D+00 1.000574234D+01-2.710545998D-06 6.766076660D-10 -8.509751880D-14 4.237668830D-18 0.000000000D+00-1.364837914D+05-1.220414987D+01 BiF HF298=7.076 kcal Burcat PM3 3 T03/09 BI 1.00F 1.00 0.00 0.00 0.00 0 227.9787832 -29384.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 1.374929421D+03-1.043008848D+02 6.629612420D+00-4.641057420D-02 3.434030210D-04 -1.119417022D-06 1.391646869D-09 0.000000000D+00-4.322832980D+03-2.198904560D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 2.836348003D+04-4.942940440D+02 6.108394770D+00-2.966229085D-03 3.234436630D-06 -1.886314221D-09 4.583482570D-13 0.000000000D+00-2.337086063D+03-5.359040770D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9255.213 -3.467565050D+04-2.002750777D+01 4.517918870D+00 1.668469302D-05 3.535920190D-09 -8.177537150D-13 8.721569000D-17 0.000000000D+00-4.879978360D+03 4.188927510D+00 BiF2 HF298=-47.887 kcal Burcat PM3 CAS # 15978-96-8 3 T03/09 BI 1.00F 2.00 0.00 0.00 0.00 0 246.9771864 -200359.208 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 3.439741250D+03-1.918401679D+02 7.390788620D+00-1.836571425D-02 5.575478220D-05 1.292980986D-07-5.188282790D-10 0.000000000D+00-2.489015840D+04-5.111169500D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 6.792032910D+04-9.838955870D+02 8.654505410D+00-4.485335410D-04-2.086462916D-06 2.559737873D-09-9.119310060D-13 0.000000000D+00-2.081048944D+04-1.725682068D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12176.082 -1.451455178D+05 6.544122300D+00 6.980232680D+00 1.305350719D-05-3.850721890D-09 5.349387210D-13-2.843794091D-17 0.000000000D+00-2.665857506D+04-5.685248740D+00 BiF3 HF298=-707.933 kJ Barin 95 3 T03/09 BI 1.00F 3.00 0.00 0.00 0.00 0 265.9755896 -707933.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 6.705609600D+03-3.301207390D+02 7.911302710D+00 1.770874782D-02-2.329822389D-04 1.250236744D-06-2.160264193D-09 0.000000000D+00-8.579644640D+04-1.028179085D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 9.755613760D+04-1.510228018D+03 1.255457460D+01-7.566224810D-04-3.079333025D-06 3.827403920D-09-1.368032677D-12 0.000000000D+00-7.990163790D+04-3.809300800D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15565.222 -2.280694773D+05 7.079837850D+00 9.972410850D+00 1.874897833D-05-5.591142980D-09 7.810763040D-13-4.166315350D-17 0.000000000D+00-8.885549990D+04-2.028025688D+01 BiH3 HF298=13,965 kcal Burcat PM3 CAS # 18288-22-7 3 T04/09 BI 1.00H 3.00 0.00 0.00 0.00 0 212.0042000 58429.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 4.403461670D+02-1.806458415D+01 4.043306410D+00 7.854501740D-03-1.399910987D-04 8.707526570D-07-1.554408700D-09 0.000000000D+00 5.813625650D+03 6.065726720D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 4.006913680D+04-4.690313520D+02 4.785589700D+00 3.905925300D-03 6.644647010D-06 -1.011927395D-08 3.773606290D-12 0.000000000D+00 8.193245980D+03-4.388041510D-02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10691.190 3.112282297D+05-3.511051980D+03 1.259486151D+01-1.039046475D-03 2.309937304D-07 -2.670093416D-11 1.248079376D-15 0.000000000D+00 2.451036603D+04-5.116416310D+01 Bi(OH)3 HF298=-47.379 kcal Burcat PM3 CAS # 10361-43-0 3 T04/09 BI 1.00O 3.00H 3.00 0.00 0.00 0 260.0024000 -198233.736 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 -1.923663367D+03 1.627919768D+02-4.389965380D-01 3.423525300D-02 1.838900477D-04 -8.567054990D-07 1.033418656D-09 0.000000000D+00-2.658011196D+04 3.248122080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 3.450043230D+05-5.601180690D+03 3.334636440D+01-2.589598491D-02 1.325721719D-05 2.119213873D-09-2.665195868D-12 0.000000000D+00 3.172373850D+02-1.574444688D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18607.426 1.749476023D+06-3.863765180D+03 1.569343587D+01 1.804076563D-03-5.483274040D-07 7.436515250D-11-3.822711550D-15 0.000000000D+00-1.896248553D+03-5.384372340D+01 BiI HF298=24.57 kcal REF=Burcat PM3 3 T05/09 BI 1.00I 1.00 0.00 0.00 0.00 0 335.8848500 102800.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 1.926699928D+03-1.027892506D+02 4.845606640D+00 5.397863630D-03-6.094228240D-05 2.430428837D-07-3.507654580D-10 0.000000000D+00 1.149294894D+04 5.416487470D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 -2.500172341D+03-1.995207916D+01 4.584093930D+00-1.278534178D-04 2.451305025D-07 -1.633622714D-10 4.424573100D-14 0.000000000D+00 1.110639808D+04 7.550536040D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10327.094 -3.776382190D+03-2.047319811D+00 4.501929590D+00 6.349626790D-05 2.272331547D-10 -2.857669441D-14 1.423008757D-18 0.000000000D+00 1.101757953D+04 8.023092320D+00 BiO HF298=121.3+/-12.6 kJ Pedley Marshall JPCRD 12 (1983) 3 T03/09 BI 1.00O 1.00 0.00 0.00 0.00 0 224.9797800 121300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 7.254581860D+02-4.557718160D+01 4.579935110D+00-1.164829652D-02 5.140496870D-05 -2.853616622D-08-1.159161595D-10 0.000000000D+00 1.365832821D+04 5.026722840D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 3.367311480D+04-4.330680980D+02 4.893713200D+00 1.009124865D-03-2.677890985D-06 2.411179525D-09-7.683955090D-13 0.000000000D+00 1.568468486D+04 2.602056230D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8994.420 8.087769410D+05-2.753237629D+03 7.774552980D+00-1.810274119D-03 5.014095300D-07 -5.507377380D-11 2.182177247D-15 0.000000000D+00 3.041849268D+04-1.971335946D+01 Bi2 GAS HF298=CODATA 75 Bimolecular data Huber & Herzberg Webbook 2009 2 T04/09 BI 2.00 0.00 0.00 0.00 0.00 0 417.9607600 220000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10286.642 -8.693944110D+03 7.123140560D+01 4.019214380D+00 1.603836256D-03-2.506459766D-06 1.883444779D-09-4.402800290D-13 0.000000000D+00 2.477377593D+04 1.039722523D+01 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10286.642 8.160688880D+05-2.113115501D+02 1.439481964D+00 3.610534100D-03-1.194046919D-06 1.705369571D-10-8.970349800D-15 0.000000000D+00 2.903115392D+04 2.614746149D+01 Bi2O3 O=Bi-O-Bi=O HF298=152.17 kcal Burcat PM3 CAS # N/A 3 T03/09 BI 2.00O 3.00 0.00 0.00 0.00 0 465.9589600 636679.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 8.704362070D+03-5.280027030D+02 1.460675710D+01-6.740218730D-02 5.540023930D-04 -1.791198623D-06 2.120439411D-09 0.000000000D+00 7.590074330D+04-3.285734830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 9.716154520D+04-1.994475409D+03 1.935087817D+01-1.160007760D-02 1.234232534D-05 -7.102825460D-09 1.706455963D-12 0.000000000D+00 8.291438800D+04-6.845717230D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20518.279 -1.607901324D+05-8.730730110D+01 1.307245822D+01-3.149529353D-05 7.431592850D-09 -8.979421610D-13 4.341161020D-17 0.000000000D+00 7.265374640D+04-3.065103294D+01 Bi2O3 HF298=90.0599 kcal Burcat PM3 CAS # 1304-76-3 3 T03/09 BI 2.00O 3.00 0.00 0.00 0.00 0 465.9589600 376806.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 5.095603080D+03-2.840886214D+02 9.835166010D+00-6.641671680D-02 6.149123880D-04 -1.839242575D-06 1.884691545D-09 0.000000000D+00 4.428366430D+04-1.094473087D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 1.951709128D+05-3.401479370D+03 2.310227200D+01-1.710792311D-02 1.681125255D-05 -8.917602060D-09 1.973984409D-12 0.000000000D+00 5.909466960D+04-9.647659690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16785.347 -2.898449069D+05-1.118379684D+02 1.308500334D+01-3.451573620D-05 7.724014360D-09 -8.952805990D-13 4.187805880D-17 0.000000000D+00 4.113296900D+04-3.538301600D+01 Br Bromine atom HF298=111.852+/-0.06 kJ REF=Ruscic ATcT/C 3 ATcT/C BR 1.00 0.00 0.00 0.00 0.00 0 79.9040000 111852.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 6.768467600D+00-4.607234080D-01 2.512513123D+00-1.735588807D-04 1.298593042D-06 -4.971752140D-09 7.628443570D-12 0.000000000D+00 1.270873442D+04 6.756275780D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 -9.559617680D+02 2.101818947D+01 2.320798360D+00 7.574948140D-04-1.655214091D-06 1.712379463D-09-5.859639570D-13 0.000000000D+00 1.261556944D+04 7.725728690D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 6197.428 8.800474630D+05-2.380075548D+03 4.535445590D+00-5.156744700D-04 5.001358050D-08 4.741104880D-16-2.002643886D-16 0.000000000D+00 2.824721100D+04-8.688196900D+00 DOBr Deutherated Hypobromic acid HF298=-15.75+/-2. kcal Burcat G3B3 3 T 1/11 D 1.00O 1.00BR 1.00 0.00 0.00 0 97.9175020 -65898.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10473.975 1.238352227D+03-8.012233430D+01 5.985907790D+00-2.318428746D-02 1.227927089D-04 -2.171742344D-07 1.019038145D-10 0.000000000D+00-8.922265220D+03-8.864722300D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10473.975 6.592644600D+04-8.254958490D+02 6.664478200D+00 1.222367153D-03-3.617079600D-06 4.309214220D-09-1.666277479D-12 0.000000000D+00-5.018318610D+03-1.030234964D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10473.975 5.429577320D+05-2.421983662D+03 8.419362890D+00-4.664399990D-04 8.765406230D-08 -8.781131420D-12 3.632103140D-16 0.000000000D+00 5.087638160D+03-2.292352385D+01 HBr Hydrogen Bromide HF298=-35.851+/-0.15 kJ REF=Ruscic ATcT C 3 ATcT/C BR 1.00H 1.00 0.00 0.00 0.00 0 80.9119400 -35851.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.000 -3.298729180D+02 2.000912374D+01 3.030698077D+00 5.529295620D-03-3.432888910D-05 1.076030214D-07-1.331221690D-10 0.000000000D+00-5.423106600D+03 5.884316330D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.000 1.888135397D+04-3.136382913D+02 5.519610220D+00-6.248329850D-03 9.314931800D-06 -5.673490680D-09 1.270715364D-12 0.000000000D+00-3.901184550D+03-6.999864620D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8648.000 1.176414357D+06-3.810656770D+03 7.538530610D+00-1.310647549D-03 3.299704200D-07 -3.616669100D-11 1.235562749D-15 0.000000000D+00 1.876468685D+04-2.587126422D+01 HBr+ Hydrogen 81Bromide+ cation HF298=1096.+/-0.15 kJ REF=ATcT C 2011 2 T 7/11 H 1.00BR 1.00E -1.00 0.00 0.00 0 80.9113914 1096000.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8650.698 6.179062760D+03-2.097230620D+02 5.338323280D+00-6.850043760D-03 1.176849328D-05 -8.265104980D-09 2.163994327D-12 0.000000000D+00 1.316575720D+05-4.855866370D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8650.698 3.967413730D+05-1.631667717D+03 5.288466020D+00-1.124139800D-04 1.080591133D-08 2.364379614D-14 1.628743291D-16 0.000000000D+00 1.408373356D+05-8.810999240D+00 HOBr Hypobromic acid HF298=-61.78+/-0.54 kJ REF=Ruscic G3B3 3 ATcT/C BR 1.00H 1.00O 1.00 0.00 0.00 0 96.9113400 -61783.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10358.645 1.115549628D+03-7.467232420D+01 5.937517970D+00-2.420440208D-02 1.447368291D-04 -3.513264410D-07 3.262475020D-10 0.000000000D+00-8.434282260D+03-1.029012599D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10358.645 -6.380128030D+03 2.536677964D+02 8.780200510D-01 1.497075979D-02-2.107598712D-05 1.510537565D-08-4.243121020D-12 0.000000000D+00-9.666268280D+03 2.196208643D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10358.645 7.668391440D+05-2.530586519D+03 7.653721050D+00 3.318277750D-05-4.922339440D-08 8.924490910D-12-5.225238130D-16 0.000000000D+00 6.949657790D+03-1.884474668D+01 HOBr+ Hypobromic acid anion HF298=970.8+/-0.6 kJ ATcT C 2011 2 T 7/11 O 1.00H 1.00BR 1.00E -1.00 0.00 0 96.9107914 970800.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.010 -1.605574843D+04 4.699127720D+02-6.333436840D-01 1.861899716D-02-2.563485267D-05 1.811378357D-08-5.060931280D-12 0.000000000D+00 1.135828629D+05 3.086517532D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.010 7.731072900D+05-2.729349857D+03 7.927431400D+00-1.021322123D-04-1.612498505D-08 4.908319340D-12-3.298189810D-16 0.000000000D+00 1.322470615D+05-2.039233814D+01 BrI HF298=40.775+/-0.076 kJ REF=ATcT A 3 T05/09 BR 1.00I 1.00 0.00 0.00 0.00 0 206.8084700 40775.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 -2.513155336D+03 1.932563617D+02-2.097954749D+00 7.296175480D-02-4.080400150D-04 1.171494901D-06-1.372964777D-09 0.000000000D+00 3.110223275D+03 3.243316310D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 -1.918514471D+01-1.108221229D+02 4.951903850D+00-9.509320510D-04 1.266199549D-06 -8.336289170D-10 2.237229271D-13 0.000000000D+00 4.091643570D+03 2.764904151D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9908.242 -8.147173900D+03-1.018357073D+01 4.509537150D+00 5.423438380D-05 1.116481338D-09 -1.401924203D-13 6.973450980D-18 0.000000000D+00 3.586177940D+03 5.322714130D+00 BrO Bromoxyl radical HF298=123.61+/-0.29 kJ REF=Ruscic ATcT C 3 ATcT/C BR 1.00O 1.00 0.00 0.00 0.00 0 95.9034000 123611.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.640 4.172301250D+02-2.318714858D+01 3.937992960D+00-2.526851405D-03-1.397324879D-05 1.811775357D-07-3.223146500D-10 0.000000000D+00 1.385749468D+04 5.914781720D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.640 1.257658236D+04 1.702653189D+02-6.737811740D-01 2.236904904D-02-3.681216750D-05 2.766844550D-08-7.953792840D-12 0.000000000D+00 1.341994402D+04 2.722989046D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9061.640 -5.291724830D+05 1.530313389D+03 3.353185410D+00 5.171307540D-04-1.029071673D-07 1.262742759D-11-5.824093670D-16 0.000000000D+00 3.469200600D+03 1.122935585D+01 BrO2 BrOO Bromodioxy HF298=110.9+/-3.9 kJ REF=Ruscic ATcT C 3 ATcT/C BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 110170.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11859.357 -1.995328661D+03 1.425716290D+02 2.687549807D-01 3.999724390D-02-1.243510203D-04 1.640894396D-07-4.437884430D-11 0.000000000D+00 1.136802815D+04 2.525629527D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11859.357 -1.939863988D+04 6.942752010D+01 4.788830370D+00 2.751246522D-03 3.840198260D-07 -2.444005016D-09 1.117011075D-12 0.000000000D+00 1.124053203D+04 6.104628920D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11859.357 3.320491470D+04-8.018115170D+02 7.621138070D+00-2.575903385D-04 5.879568670D-08 -6.934365640D-12 3.292276920D-16 0.000000000D+00 1.570602912D+04-1.166693428D+01 BrO2 OBrO Monobromine dioxide HF298=158.18+/-2.7 kJ REF=Ruscic ATcT C 3 ATcT/C BR 1.00O 2.00 0.00 0.00 0.00 0 111.9028000 158180.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.305 -2.921941194D+03 2.011030665D+02-1.209863355D+00 6.161978180D-02-3.335464330D-04 1.007438030D-06-1.196747830D-09 0.000000000D+00 1.701142055D+04 3.002175975D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.305 3.621946100D+04-3.646734110D+02 4.007557420D+00 1.207303207D-02-1.902702934D-05 1.408564119D-08-4.048161930D-12 0.000000000D+00 1.963453151D+04 5.829415500D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.305 3.486407080D+06-1.148294734D+04 2.062265387D+01-7.772766770D-03 2.151167074D-06 -2.523784594D-10 1.044999828D-14 0.000000000D+00 8.890822120D+04-1.053153973D+02 BrO3 M.W.Chase JCPRD 25 (1996), 1069 3 T02/97 BR 1.00O 3.00 0.00 0.00 0.00 0 127.9022000 221000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 -4.275526930D+03 2.505983139D+02-1.005505479D+00 3.334634160D-02 4.127800660D-05 -5.120719770D-07 9.969880310D-10 0.000000000D+00 2.414635876D+04 3.159039682D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 8.666261670D+04-1.212634951D+03 8.066583160D+00 1.273294099D-02-2.214256298D-05 1.709728393D-08-5.028899350D-12 0.000000000D+00 3.097315688D+04-1.827506724D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13100.348 -3.764729240D+05-3.678481210D+00 9.953478630D+00 3.561372650D-05-1.105848863D-08 1.575994834D-12-8.505518360D-17 0.000000000D+00 2.251161003D+04-2.425894994D+01 TBr Tritium Bromide (g) HF298=-9.63+/-2.kcal REF=Burcat G3B3 2 T 9/10 T 1.00BR 1.00 0.00 0.00 0.00 0 82.9200000 -40291.920 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.745 -1.393571679D+05 2.008643038D+03-7.441312060D+00 2.816715207D-02-3.554739090D-05 2.356808601D-08-6.395460840D-12 0.000000000D+00-1.552063194D+04 6.633306250D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.745 -6.974204450D+04-4.314632930D+02 4.716220130D+00 5.455931600D-06-1.349761112D-09 1.367973602D-12-1.287993337D-16 0.000000000D+00-3.908110830D+03-3.408078210D+00 Br2 Dibromine HF298=30.881+/-0.11 kJ REF=Ruscic ATcT C 2 ATcT/C BR 2.00 0.00 0.00 0.00 0.00 0 159.8080000 30881.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9725.035 7.388169930D+03-2.339890105D+02 5.489095510D+00-2.230583887D-03 2.953435485D-06 -1.982009033D-09 5.421350640D-13 0.000000000D+00 3.512200610D+03-1.944681137D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9725.035 -4.307963130D+06 1.110442705D+04-5.549390790D+00 3.628302500D-03-2.750872808D-07 -6.219121880D-11 7.375171030D-15 0.000000000D+00-7.031393920D+04 7.873634700D+01 Br2O BrBrO Bromosyl bromide HF298=164.9+/-2.2 kJ REF=Ruscic ATcT C 3 ATcT/C BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 164900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13059.324 5.612167500D+02 3.350680550D+01 5.274105140D-01 7.872380500D-02-5.291657600D-04 1.779786065D-06-2.339628394D-09 0.000000000D+00 1.823926986D+04 2.236532152D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13059.324 9.540625450D+03-1.573342363D+02 5.402507540D+00 6.309326930D-03-9.549080770D-06 6.201489210D-09-1.173385059D-12 0.000000000D+00 1.894270169D+04 3.578286580D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13059.324 1.175530490D+07-2.018587431D+04 8.500395730D+00 1.161141008D-02-5.525918150D-06 9.437316780D-10-5.598570380D-14 0.000000000D+00 1.630416949D+05-3.781725330D+01 BrOBr Dibromine monoxide HF298=104.61+/-1.2 kJ REF=Ruscic ATcT C 4 ATcT/C BR 2.00O 1.00 0.00 0.00 0.00 0 175.8074000 104610.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 4.109917500D+03-2.465757565D+02 9.210057410D+00-4.904294500D-02 3.106133514D-04 -8.122723970D-07 7.697163770D-10 0.000000000D+00 1.193058397D+04-1.187467452D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 6.835344890D+04-1.121891062D+03 1.022491581D+01-5.498756160D-03 5.789942030D-06 -3.560997130D-09 9.896597780D-13 0.000000000D+00 1.635422083D+04-2.528669140D+01 1000.000 2550.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 3.229543300D+08-1.281197914D+06 2.047998466D+03-1.655173085D+00 7.098538950D-04 -1.494698389D-07 1.192537563D-11 0.000000000D+00 7.768357800D+06-1.387681602D+04 2550.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12374.998 -3.014377960D+09 3.580019710D+06-1.534678907D+03 2.833146875D-01-1.256168733D-05 -2.432684951D-09 2.383004296D-13 0.000000000D+00-2.614710889D+07 1.259136052D+04 C(cr) Diamond HF298=0.442 kcal Gurvich's Thermel table 1992 2 T 9/10 C 1.00 0.00 0.00 0.00 0.00 1 12.0107000 1849.328 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 523.000 7.107094910D+03-4.103209230D+02 1.519795667D+00 1.382729681D-03 1.710207259D-06 -2.197754617D-09 6.497515940D-13 0.000000000D+00 2.058444014D+03-1.018125455D+01 1000.000 2500.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 523.000 1.637556230D+05-8.511991790D+02 1.287261058D+00 3.771914690D-03-2.019933943D-06 2.891180610D-10 2.059943879D-14 0.000000000D+00 5.046006410D+03-1.013330030D+01 CBr BROMOMETHYLYDENE B97-1/Aug-VTZ calc JPC A 108,(2004),7752 HF298=500.1 kJ 3 T 2/04 C 1.00BR 1.00 0.00 0.00 0.00 0 91.9147000 495845.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 4.347889670D+02-2.547093992D+01 4.034095090D+00-4.359293230D-03 2.491791199D-06 1.194808500D-07-2.821847711D-10 0.000000000D+00 5.864701480D+04 5.386521830D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 3.056720785D+04-3.586134890D+02 4.346264730D+00 2.469993992D-03-4.765184200D-06 3.859460890D-09-1.168948267D-12 0.000000000D+00 6.041136760D+04 1.418689926D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8946.465 -8.871648850D+04 1.690794392D+01 4.473953200D+00 1.505862284D-05-4.198525410D-09 5.656250160D-13-2.950203197D-17 0.000000000D+00 5.794179780D+04 1.921040081D+00 CBrClF2 BromoChloroDifluoroMethane ATcT C 2011 HF298=-442.19+/-5.4 kJ 3 T 6/11 C 1.00F 2.00CL 1.00BR 1.00 0.00 0 165.3642064 -442190.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 -5.178240050D+03 3.571566930D+02-5.029455470D+00 9.255296900D-02-2.392883031D-04 1.719337182D-07 2.965289903D-10 0.000000000D+00-5.620513630D+04 4.912932390D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 1.164907473D+04-2.445849123D+02 3.985415230D+00 2.883767845D-02-4.033391090D-05 2.747753851D-08-7.417059550D-12 0.000000000D+00-5.391476010D+04 7.838076500D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15528.243 -4.409476990D+05-4.533006930D+02 1.329762267D+01-1.053611881D-04 2.076434613D-08 -2.141579002D-12 9.003367440D-17 0.000000000D+00-5.583135520D+04-4.085207980D+01 CBrCL2F FC-11B2 ATcT C HF298=-239.97+/-5.36 kJ 3 T 6/11 C 1.00BR 1.00CL 2.00F 1.00 0.00 0 181.8185032 -239970.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 -5.445933960D+03 4.213523560D+02-8.289443460D+00 1.542480057D-01-6.669236180D-04 1.589517670D-06-1.544993227D-09 0.000000000D+00-3.218244850D+04 6.106784420D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 4.859969940D+04-8.911094080D+02 8.716168510D+00 1.788928016D-02-2.766974268D-05 2.004228959D-08-5.650009230D-12 0.000000000D+00-2.680773410D+04-1.686382543D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16730.573 -4.049718080D+05-1.828335278D+02 1.309396269D+01-2.303915147D-05 2.380478598D-09 -1.252631407D-14-9.536294800D-18 0.000000000D+00-3.291900200D+04-3.727854100D+01 CBrCl3 Bromotrichloromethane HF298=-42.070+/-0.819 kJ REF=ATcT A 3 T 4/07 C 1.00Br 1.00CL 3.00 0.00 0.00 0 106.3581000 -42070.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 -5.284798860D+03 4.811241260D+02-1.224849944D+01 2.375910588D-01-1.316239555D-03 3.952429120D-06-4.847632590D-09 0.000000000D+00-8.637618170D+03 7.122786480D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 9.489147580D+04-1.676229472D+03 1.426169898D+01 4.358411310D-03-1.098944637D-05 9.588865930D-09-3.001412245D-12 0.000000000D+00 4.426332560D+02-4.964822890D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.147 -3.434168420D+05-7.709151340D+00 1.297045131D+01 2.401726056D-05-7.595818620D-09 1.092078159D-12-5.924039310D-17 0.000000000D+00-9.926904400D+03-3.799018470D+01 BRCN CyanoBromide ATcT C 2011 HF298=180.75+/-0.76 kJ 3 T 6/11 BR 1.00C 1.00N 1.00 0.00 0.00 0 105.9214400 180750.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10732.150 -8.390618800D+00-4.424994610D+01 6.289409770D+00-6.407909950D-02 6.319639590D-04 -2.357340173D-06 3.212254800D-09 0.000000000D+00 2.053899126D+04-8.244188190D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10732.150 8.498295490D+04-1.582952911D+03 1.303034517D+01-1.602882196D-02 2.221980053D-05 -1.471216253D-08 3.806390280D-12 0.000000000D+00 2.770156592D+04-4.554995790D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10732.150 4.367866690D+05-2.101809387D+03 8.907914630D+00-5.238531780D-04 1.102048928D-07 -1.221484253D-11 5.527350960D-16 0.000000000D+00 3.246349510D+04-2.581486535D+01 BrCN+ cation ATcT C 2011 HF298=1330.2+/-1.1 kJ 2 T 7/11 C 1.00N 1.00BR 1.00E -1.00 0.00 0 105.9208914 1330200.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10840.706 -7.096799590D+03-4.116796260D+02 7.385291090D+00-2.905410007D-03 6.779872040D-06 -5.528654090D-09 1.594221289D-12 0.000000000D+00 1.601846418D+05-1.251985640D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10840.706 1.974487552D+05-1.519706757D+03 8.552833520D+00-4.002781430D-04 8.535002640D-08 -9.537048910D-12 4.335389200D-16 0.000000000D+00 1.667935449D+05-2.218983774D+01 CBr2 DIBROMOMETHYLENE RADICAL B97-1/Aug-VTZ calc HF298=343.51 kJ 3 T 4/04 C 1.00BR 2.00 0.00 0.00 0.00 0 171.8187000 343506.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 3.182805250D+03-1.715430383D+02 6.976543830D+00-1.832245948D-02 8.647908060D-05 -2.486036712D-08-2.942550800D-10 0.000000000D+00 4.045403760D+04-3.186165620D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 6.857262130D+04-1.067675506D+03 9.460587480D+00-2.841505537D-03 1.370065573D-06 8.601247200D-11-2.100374464D-13 0.000000000D+00 4.492071300D+04-2.158885903D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12191.800 -4.915090490D+05-2.723249278D+02 9.522335700D+00-3.099056032D-03 1.436382031D-06 -2.438909298D-10 1.408286668D-14 0.000000000D+00 3.894911750D+04-2.122176089D+01 CFCLBr2 DiBromoChloroFluoroMethane HF298=-187.44+/-5.4 kJ ATcT C 2011 3 T 6/11 C 1.00F 1.00CL 1.00BR 2.00 0.00 0 226.2698032 -187440.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 -4.393323410D+03 3.690554770D+02-7.993219370D+00 1.716957906D-01-8.458685430D-04 2.284737222D-06-2.532596472D-09 0.000000000D+00-2.575942854D+04 5.923274380D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 4.337860910D+04-8.224652010D+02 9.103832380D+00 1.636151290D-02-2.537168052D-05 1.841182573D-08-5.198010480D-12 0.000000000D+00-2.096345394D+04-1.702382334D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17498.023 -3.738065280D+05-1.615801002D+02 1.308087642D+01-1.875265643D-05 1.609523613D-09 5.898057340D-14-1.219540394D-17 0.000000000D+00-2.662720421D+04-3.551260120D+01 CBr2Cl2 DiBromoDiChloro Methane HF298=3.39+/-1.43 kJ REF=ATcT C 2011 3 T07/11 C 1.00BR 2.00CL 2.00 0.00 0.00 0 242.7241000 3390.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18804.396 -9.626346950D+02 2.154010648D+02-6.755348570D+00 1.966532619D-01-1.162213208D-03 3.719125120D-06-4.824065670D-09 0.000000000D+00-2.375856725D+03 5.151271940D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18804.396 9.878992180D+04-1.784556965D+03 1.584555711D+01-4.398585860D-04-4.150050700D-06 4.791960590D-09-1.669641585D-12 0.000000000D+00 6.229931190D+03-5.275364390D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18804.396 -2.902302583D+05-1.280933071D+01 1.298473137D+01 1.469223240D-05-4.857828610D-09 7.126951690D-13-3.910456780D-17 0.000000000D+00-4.282177210D+03-3.276198750D+01 CBr2F2 DiBromoDiFluoroMethane ATcT C 2011 HF298=-384.5+/-1.33 kJ 3 T 7/11 C 1.00F 2.00BR 2.00 0.00 0.00 0 209.8155064 -384500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 -7.225989620D+03 4.995300040D+02-9.209212300D+00 1.558780487D-01-6.489126880D-04 1.428482880D-06-1.215367645D-09 0.000000000D+00-4.980839700D+04 6.541112200D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 -2.107857827D+03-6.700197600D+01 3.888015110D+00 2.842300337D-02-3.943146330D-05 2.675524920D-08-7.204943860D-12 0.000000000D+00-4.799339930D+04 9.805231170D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16279.997 -4.115609920D+05-4.248161180D+02 1.327763120D+01-9.778778340D-05 1.916801880D-08 -1.965809813D-12 8.216534690D-17 0.000000000D+00-4.896229230D+04-3.970518900D+01 CBr2O HF298=-113.530+/-0.415 kJ REF=ATcT A 3 T 1/11 C 1.00BR 2.00O 1.00 0.00 0.00 0 187.8181000 -113530.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13976.486 5.061709690D+02-3.835615440D+01 5.091142880D+00-2.138630468D-02 3.424620890D-04 -1.359164072D-06 1.866607158D-09 0.000000000D+00-1.521387910D+04 7.405087090D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13976.486 7.278675150D+04-1.424123173D+03 1.303059908D+01-8.845601940D-03 1.416779429D-05 -1.071245374D-08 3.096329964D-12 0.000000000D+00-8.893612540D+03-3.947872070D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13976.486 7.978485970D+04-1.389363708D+03 1.102294857D+01-4.088497460D-04 9.081472590D-08 -1.049394826D-11 4.904890860D-16 0.000000000D+00-8.701445430D+03-2.976372624D+01 CBr3 TRIBROMOMETHYL Radical B97-1/Aug-VTZ calc. Martin et al JPC A 108,(2004) 3 T10/06 C 1.00BR 3.00 0.00 0.00 0.00 0 251.7227000 232212.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 3.382097750D+01 8.133013660D+01-1.545504185D+00 1.193596069D-01-7.326029590D-04 2.356669206D-06-3.008524500D-09 0.000000000D+00 2.584529691D+04 3.100753142D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 4.764848120D+04-7.905281050D+02 9.365091720D+00 6.305295330D-03-1.161027825D-05 9.199414430D-09-2.748114070D-12 0.000000000D+00 2.960569000D+04-1.731575871D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16015.178 -2.257244049D+05 1.504484971D+01 9.959717310D+00 2.614886930D-05-7.661252660D-09 1.060439198D-12-5.624873130D-17 0.000000000D+00 2.419500185D+04-1.789745873D+01 CBr3Cl TriBromoChloro methane HF298=53.03+/-1.5 kJ REF=ATcT C 2011 3 T07/11 C 1.00BR 3.00CL 1.00 0.00 0.00 0 287.1754000 53030.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19580.520 3.317424290D+03-6.799182450D+01-3.020797683D-01 1.406938788D-01-9.024313930D-04 3.100703173D-06-4.237696650D-09 0.000000000D+00 4.436177680D+03 2.356139023D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19580.520 9.355464510D+04-1.690929084D+03 1.596456830D+01-1.318228061D-03-2.600904408D-06 3.590702350D-09-1.315833266D-12 0.000000000D+00 1.164128162D+04-5.264096890D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19580.520 -2.614705511D+05-1.192623313D+01 1.298745942D+01 1.243090339D-05-4.138606200D-09 6.090164590D-13-3.347190700D-17 0.000000000D+00 1.768669791D+03-3.233563310D+01 CFBr3 TriBromoFluoroMethane ATcT C 2011 HF298=-132.3+/-1.5 kJ 3 T 7/11 C 1.00F 1.00BR 3.00 0.00 0.00 0 270.7211032 -132300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18409.059 -2.186128988D+03 2.273869601D+02-5.154030490D+00 1.575593910D-01-8.251362680D-04 2.370673691D-06-2.803543634D-09 0.000000000D+00-1.876115062D+04 4.610053530D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18409.059 3.738069290D+04-8.055623240D+02 1.022785390D+01 1.212721298D-02-1.867006323D-05 1.339859771D-08-3.743861970D-12 0.000000000D+00-1.464501039D+04-2.194447252D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18409.059 -3.063156749D+05-2.239391436D+02 1.314170026D+01-4.807010340D-05 9.031042920D-09 -8.836937680D-13 3.508879040D-17 0.000000000D+00-1.945789599D+04-3.529657960D+01 CBr4 TetraBromoMethane HF298=102.01+/-1.05 kJ REF=ATcT C 2011 3 T 5/11 C 1.00BR 4.00 0.00 0.00 0.00 0 331.6267000 102010.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 7.506281490D+03-3.761266660D+02 7.525903500D+00 6.701660160D-02-5.435701220D-04 2.199344341D-06-3.310092510D-09 0.000000000D+00 1.121197614D+04-1.469379071D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 9.247861100D+04-1.588238422D+03 1.568045779D+01-8.064921350D-04-3.182740860D-06 3.961334910D-09-1.415134988D-12 0.000000000D+00 1.700990641D+04-5.560985710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20395.755 -2.491240838D+05 2.233859243D+00 1.297556866D+01 1.764479260D-05-5.376929260D-09 7.593807390D-13-4.076908700D-17 0.000000000D+00 7.622534810D+03-3.695187460D+01 ClCN+ cation ATcT C 2011 HF298=1333.33+/-0.95J 2 T 7/11 C 1.00N 1.00CL 1.00E -1.00 0.00 0 61.4695914 1333330.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10813.106 5.093506120D+03-3.778405740D+02 6.528836410D+00-4.850692660D-04 3.662234770D-06 -3.556808260D-09 1.097798912D-12 0.000000000D+00 1.605808345D+05-9.216173250D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10813.106 1.817320277D+05-1.554903956D+03 8.580677680D+00-4.118330820D-04 8.796737270D-08 -9.842442090D-12 4.478719740D-16 0.000000000D+00 1.673240307D+05-2.367262142D+01 COFCL Carbonic Chloride Fluoride Gurvich,1991 HF298=-412.877 kJ Burcat G3B3 3 T01/09 C 1.00O 1.00F 1.00CL 1.00 0.00 0 82.4612032 -412546.584 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 1.712651918D+03-1.423465333D+02 8.672058710D+00-7.507750860D-02 5.843423010D-04 -1.840696007D-06 2.233043180D-09 0.000000000D+00-5.061960020D+04-8.279074470D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 6.801492060D+04-9.517287010D+02 6.904313380D+00 8.511121350D-03-9.523885490D-06 5.423603300D-09-1.291800464D-12 0.000000000D+00-4.632975610D+04-1.100078507D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11903.798 -5.673392340D+04-1.575708564D+03 1.112494829D+01-4.375804770D-04 9.498485020D-08 -1.076721347D-11 4.953129120D-16 0.000000000D+00-4.399664530D+04-3.521460290D+01 CCl2 IUPAC Task Force on Selected Radicals Ruscic et al JPCRD 3 IU8/03 C 1.00CL 2.00 0.00 0.00 0.00 0 82.91670 231700.000 50.000 200.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 -0.132366683D+04 0.906853688D+02 0.177702719D+01 0.222300745D-01-0.753693684D-04 0.173395692D-06 0.206899663D-10 0.000000000D+00 0.261616231D+05 0.174009676D+02 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 0.926804851D+05-0.404584520D+03-0.257003990D+01 0.538280876D-01-0.101752145D-03 0.838081973D-07-0.257343087D-10 0.000000000D+00 0.296023543D+05 0.335973337D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11727.903 -0.728179353D+06 0.248061757D+04 0.466992385D+01 0.107875078D-02-0.264362652D-06 0.327478007D-10-0.161103758D-14 0.000000000D+00 0.995399111D+04 0.955762899D+01 CF2CL2 HFC-22 ATcT C 2011 HF298=-495.81+/-1. kJ 3 T 6/11 C 1.00F 2.00CL 2.00 0.00 0.00 0 120.9129064 -495810.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 -3.555948290D+03 2.088635848D+02 9.236813580D-02 1.218291267D-02 3.068584859D-04 -1.595081239D-06 2.536989377D-09 0.000000000D+00-6.213990780D+04 2.821988217D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 2.291359105D+04-3.880311280D+02 3.995541250D+00 2.931888781D-02-4.118480730D-05 2.809637803D-08-7.587041580D-12 0.000000000D+00-5.952667930D+04 5.109055710D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14881.094 -4.654271730D+05-4.903362300D+02 1.332500100D+01-1.162432775D-04 2.315914691D-08 -2.415484425D-12 1.027092447D-16 0.000000000D+00-6.214893500D+04-4.338241830D+01 CCL3F FC-11 Hf298=-290.67+/-1.12 kJ ATcT C 2011 3 T 7/11 C 1.00F 1.00CL 3.00 0.00 0.00 0 137.3672032 -290670.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 -6.236513050D+03 4.342692140D+02-7.119248490D+00 1.173994461D-01-3.619636860D-04 4.910518310D-07-4.552875020D-11 0.000000000D+00-3.829074190D+04 5.611648130D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 5.650505350D+04-9.965510630D+02 8.568770840D+00 1.881005505D-02-2.918118897D-05 2.115407023D-08-5.964179500D-12 0.000000000D+00-3.226390320D+04-1.907399262D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16063.584 -4.325742440D+05-2.021213594D+02 1.310643567D+01-2.737145697D-05 3.215727180D-09 -9.660958800D-14-6.092065250D-18 0.000000000D+00-3.899208790D+04-4.006361100D+01 CCL3O* HF298=-4.4 kcal REF=NIST 2001 Calcd from Bozzelli JPC 105,(2001),4504 3 T 9/10 C 1.00CL 3.00O 1.00 0.00 0.00 0 134.3682000 -18409.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 -2.976454293D+03 2.668098753D+02-4.962862250D+00 1.220993058D-01-3.976428480D-04 6.345151600D-07-3.595388630D-10 0.000000000D+00-5.260247560D+03 4.553058680D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 9.642405530D+04-2.102645061D+03 1.909766016D+01-1.021959625D-02 1.004225107D-05 -5.369136260D-09 1.205099822D-12 0.000000000D+00 4.770858620D+03-7.268232630D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18767.828 -2.057794272D+05-9.231916550D+01 1.307195694D+01-2.982953962D-05 6.788696440D-09 -7.976873550D-13 3.773026870D-17 0.000000000D+00-6.243282410D+03-3.585923510D+01 CD Radical REF=Kalemos JCP,111,(1999),9536 HF0=596.251 kJ ATcT for CH 3 T 4/06 C 1.00D 1.00 0.00 0.00 0.00 0 14.0248020 599708.351 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 1.542069050D+02 9.326469980D-01 3.464552030D+00 5.486184410D-04-3.965236360D-06 1.506571667D-08-2.276194258D-11 0.000000000D+00 7.108140500D+04 3.399655690D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 1.654741569D+04-3.155327483D+02 5.868599300D+00-8.619127120D-03 1.535630461D-05 -1.148804130D-08 3.217450270D-12 0.000000000D+00 7.250008530D+04-9.207625000D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8795.440 1.638960210D+06-5.553798780D+03 1.023033962D+01-3.115173725D-03 9.799865070D-07 -1.541984981D-10 1.008513126D-14 0.000000000D+00 1.057935593D+05-4.505642000D+01 CD excited 4sigma- REF=Kalemos JCP,111,(1999),9536 HF0=588.8 kJ ATcT for CH 3 T 4/06 C 1.00D 1.00 0.00 0.00 0.00 0 14.0248020 670476.654 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 4.165967620D+00-9.487586320D-02 3.502216500D+00-7.789157270D-06 1.900455889D-07 -6.914139070D-10 1.048930155D-12 0.000000000D+00 7.959517450D+04 2.881166053D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 1.877991541D+04-3.481937000D+02 6.026906260D+00-8.921463420D-03 1.547125934D-05 -1.137226860D-08 3.138782294D-12 0.000000000D+00 8.117011550D+04-1.049648189D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8656.659 4.766852310D+05-1.943007723D+03 5.809142580D+00-4.218059410D-04 1.038339762D-07 -1.157209268D-11 5.260781710D-16 0.000000000D+00 9.152249300D+04-1.417636461D+01 CDH3 Deutheromethane HF298=-78.45 kJ REF=Burcat 1980. 3 T10/09 C 1.00D 1.00H 3.00 0.00 0.00 0 17.0486220 -78450.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 -4.801335440D+02 3.179649790D+01 3.170833960D+00 1.076948028D-02-7.177986570D-05 2.196971376D-07-1.948343258D-10 0.000000000D+00-1.075103264D+04 4.520588530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 -1.593009836D+05 2.647749867D+03-1.212498784D+01 4.170852030D-02-3.988510920D-05 2.218072616D-08-5.391057000D-12 0.000000000D+00-2.298307499D+04 9.028244300D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10080.393 2.981754689D+06-1.217571139D+04 2.012822074D+01-2.365520573D-03 4.520928740D-07 -4.625283960D-11 1.957817359D-15 0.000000000D+00 6.337104300D+04-1.158015831D+02 CDO Formyl-D Radical IUPAC Task Group on Selected Radicals Marenich and Boggs 3 IU 5/0 C 1.00D 1.00O 1.00 0.00 0.00 0 30.0242020 40944.897 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 2.479400276D+02-1.170047395D+01 4.164187000D+00 3.430980230D-05-1.672666367D-05 1.152192845D-07-1.752807890D-10 0.000000000D+00 3.751876490D+03 3.793935660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 2.701955619D+03-9.925857940D+00 3.820557530D+00 1.026289982D-05 7.714893230D-06 -7.748620050D-09 2.404425215D-12 0.000000000D+00 3.796588740D+03 5.426960500D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10103.000 3.563059180D+06-1.254008702D+04 2.037267476D+01-7.087715660D-03 2.173464451D-06 -3.022253038D-10 1.512452601D-14 0.000000000D+00 8.137250930D+04-1.116771107D+02 CD2 Deutheromethylene HF298=382.59 kJ Burcat 1980 3 T10/09 C 1.00D 2.00 0.00 0.00 0.00 0 16.0389040 382590.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 2.914728265D+02-1.590315937D+01 4.289246080D+00-1.415158586D-03-1.334095281D-05 1.443957148D-07-2.694724225D-10 0.000000000D+00 4.484973920D+04 3.516215560D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 7.414566020D+04-1.121271912D+03 1.018761265D+01-1.626178547D-02 2.714490772D-05 -1.898276527D-08 4.928394650D-12 0.000000000D+00 5.013269120D+04-3.301793910D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10149.516 1.084484246D+06-5.122563470D+03 1.154707657D+01-1.971059495D-03 4.898211580D-07 -6.157232460D-11 3.051348169D-15 0.000000000D+00 7.541794510D+04-5.194381660D+01 CD2O Deutheroformaldehyde HF298=-27.46 kcal Chao, Wilhoit Hall Thermochim Acta 3 T10/09 C 1.00D 2.00O 1.00 0.00 0.00 0 32.0383040 -114892.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 -6.297679690D+02 4.496726280D+01 2.715795182D+00 1.861908850D-02-1.421116026D-04 5.201496610D-07-6.296812010D-10 0.000000000D+00-1.518880262D+04 9.159642040D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 -4.496726110D+04 9.676831740D+02-3.341600480D+00 2.174362660D-02-1.619868007D-05 5.710056790D-09-7.151091350D-13 0.000000000D+00-1.932058924D+04 4.329009400D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.633 6.506950250D+05-4.898190670D+03 1.343622603D+01-1.322007099D-03 2.849692340D-07 -3.215783540D-11 1.474931802D-15 0.000000000D+00 1.244777150D+04-6.156633380D+01 CD3 Methyl-D3 HF298=138.69 kJ Burcat 1980 3 T11/09 C 1.00D 3.00 0.00 0.00 0.00 0 18.0530060 138690.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 6.672508620D+02-6.134708060D+01 6.173926850D+00-3.718460780D-02 3.093689306D-04 -1.099587434D-06 1.544611679D-09 0.000000000D+00 1.556665916D+04-6.439858960D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 3.939212970D+04-5.097397640D+02 5.863213990D+00-2.865771846D-04 7.562441740D-06 -6.332264650D-09 1.590667260D-12 0.000000000D+00 1.792646084D+04-1.019312111D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10756.316 1.308576098D+06-6.298884350D+03 1.416103038D+01-1.528151224D-03 3.179291820D-07 -3.493894970D-11 1.572411356D-15 0.000000000D+00 5.266693460D+04-6.950496320D+01 CD3NO2 NitroMethane D3 Burcat JPCRD 28 (1999),63-130 3 T04/98 C 1.00D 3.00N 1.00O 2.00 0.00 0 64.0585460 -61789.385 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 1.340599725D+03-1.062123895D+02 8.323368860D+00-6.066330650D-02 4.472476130D-04 -1.286000757D-06 1.576565319D-09 0.000000000D+00-8.748976280D+03-7.293157620D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 -1.343462738D+04 9.067797170D+02-7.358242850D+00 5.580753390D-02-6.153687760D-05 3.655466090D-08-9.184647970D-12 0.000000000D+00-1.245387608D+04 6.466227550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13556.087 7.707229420D+05-7.771435040D+03 2.378336714D+01-1.980271626D-03 4.174658380D-07 -4.614662240D-11 2.068797453D-15 0.000000000D+00 3.269096880D+04-1.220282575D+02 CD4 Methane-D4 Anharmonic HF298=-89.01 kJ Burcat 1980 from Gurvich's CH4 3 T11/09 C 1.00D 4.00 0.00 0.00 0.00 0 20.0671080 -89010.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 -5.750294670D+02 4.158388450D+01 2.803135821D+00 1.730055951D-02-1.286764614D-04 4.341241730D-07-3.824994810D-10 0.000000000D+00-1.208147578D+04 5.613030190D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 -3.974009420D+04 1.162371596D+03-6.288389560D+00 3.384695040D-02-3.156562879D-05 1.764742235D-08-4.489503280D-12 0.000000000D+00-1.684477700D+04 5.460509810D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10342.516 1.492108617D+06-8.616961450D+03 1.867281643D+01-1.721680888D-03 4.902039880D-07 -4.511640620D-11 2.112337227D-15 0.000000000D+00 3.790295480D+04-1.025188891D+02 CD3OD Deuterated methyl alcohol Shimanouchi + Chem3D . 3 T06/02 C 1.00D 4.00O 1.00 0.00 0.00 0 36.0665080 -217669.670 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 9.261040250D+02-4.646807970D+01 4.732702160D+00 9.563725170D-03-1.348459777D-04 6.298973990D-07-7.531531860D-10 0.000000000D+00-2.743736410D+04 1.958698558D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 -3.650161190D+04 1.437381347D+03-1.010143481D+01 5.475784990D-02-6.400584420D-05 4.127647520D-08-1.120328572D-11 0.000000000D+00-3.342440640D+04 7.832331300D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11932.087 1.355697006D+06-8.682196460D+03 2.108843045D+01-2.002655361D-03 4.072409220D-07 -4.380798540D-11 1.931549936D-15 0.000000000D+00 2.167974558D+04-1.110260358D+02 CF+ cation ATcT C 2011 HF298=1119.69+/-0.55 kJ 2 T 7/11 C 1.00F 1.00E -1.00 0.00 0.00 0 31.0085546 1119690.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8697.499 -5.975190170D+04 9.276849660D+02-1.866580845D+00 1.384341728D-02-1.513431087D-05 8.518577510D-09-1.959584701D-12 0.000000000D+00 1.292400281D+05 3.412012040D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8697.499 -8.054238650D+04-3.390154210D+02 4.708361820D+00-3.962586570D-05 2.497854566D-08 -5.236612210D-12 5.313861340D-16 0.000000000D+00 1.350217066D+05-3.920429320D+00 CF- Fluoromethylidene Cation ATcT C 2011 HF298=197.86+/-2. kJ 2 T 7/11 C 1.00F 1.00E 1.00 0.00 0.00 0 31.0096518 197860.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8880.314 6.411912900D+04-6.931260060D+02 5.654791250D+00-7.639098090D-04-9.776229760D-10 3.516194540D-10-1.412115940D-13 0.000000000D+00 2.630851944D+04-9.220236930D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8880.314 -6.805422590D+04-8.546526300D+01 4.564072170D+00 5.160372330D-05 9.244223100D-09 -1.264785073D-13 3.064006820D-17 0.000000000D+00 2.271801745D+04-1.882928760D+00 FCN Cyanogen Fluoride ATcT A 2011 HF298=8.46+/-0.72 kJ 3 T 6/11 F 1.00C 1.00N 1.00 0.00 0.00 0 45.0158432 8460.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 1.044513794D+03-1.077010995D+02 7.618426550D+00-7.430281700D-02 6.415296890D-04 -2.317494380D-06 3.155527966D-09 0.000000000D+00 1.049827691D+02-8.812400400D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 3.537688730D+04-6.336406120D+02 6.691227400D+00-3.752887930D-04 2.443161284D-06 -1.912473779D-09 4.577108670D-13 0.000000000D+00 2.750050830D+03-1.301698000D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10128.960 3.946688460D+05-2.297055523D+03 9.023893200D+00-5.223809050D-04 1.192145789D-07 -1.284360534D-11 5.766865550D-16 0.000000000D+00 1.273185436D+04-2.982409445D+01 FCN+ cation ATcT C 2011 HF298=1300.66+/-1.1 kJ 2 T 7/11 C 1.00N 1.00F 1.00E -1.00 0.00 0 45.0152946 1300660.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10416.596 -1.208372265D+04-4.314617900D+01 4.427661710D+00 3.523007520D-03-6.191186380D-07 -1.048121803D-09 4.793441020D-13 0.000000000D+00 1.551684713D+05 1.471893474D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10416.596 3.114858712D+05-2.097616790D+03 8.928900890D+00-5.365832380D-04 1.133674562D-07 -1.258004394D-11 5.688198250D-16 0.000000000D+00 1.668050849D+05-2.804639012D+01 FCO (CFO/COF) Jacox,1998a. ATcT C 2011 HF298=-176.305+/-0.5 kJ 3 T 9/11 F 1.00C 1.00O 1.00 0.00 0.00 0 47.0085032 -176305.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 8.870300100D+02-5.812226360D+01 5.457900800D+00-1.714626880D-02 8.992771800D-05 -1.436752346D-07 3.415602100D-11 0.000000000D+00-2.226374332D+04 9.715179210D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 1.109198915D+04-5.019704440D+01 2.944342300D+00 7.625278370D-03-6.309577250D-06 2.476429360D-09-3.580460890D-13 0.000000000D+00-2.204704708D+04 1.105084100D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10387.955 -3.339269150D+04-1.096156071D+03 7.602961150D+00-1.438836016D-04 8.658865850D-09 1.165600887D-12-3.162424720D-17 0.000000000D+00-1.719920629D+04-1.685233111D+01 CFO- ATcT C 2011 HF298=-410.14+/-1.66 kJ 2 T 9/11 C 1.00F 1.00O 1.00E 1.00 0.00 0 47.0090518 -410140.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11216.272 -3.968023100D+04 2.046061854D+02 3.949442110D+00 4.180719900D-03-1.776065835D-06 -3.858111980D-10 3.583937820D-13 0.000000000D+00-5.197413570D+04 7.097116140D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11216.272 1.007364688D+05-1.189122941D+03 7.843208590D+00-3.260278550D-04 7.038539400D-08 -7.938370170D-12 3.634398060D-16 0.000000000D+00-4.448491770D+04-1.757651847D+01 CF2- ATcT C 2011 HF298=-216.096+/-0.6 kJ 2 T 8/11 C 1.00F 2.00E 1.00 0.00 0.00 0 50.0080550 -216096.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10998.768 1.318016954D+05-1.608627360D+03 9.970400420D+00-2.819822460D-03 1.143780143D-06 6.529817290D-11-1.347942377D-13 0.000000000D+00-1.924036500D+04-2.959018588D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10998.768 -1.650760138D+05-1.775623179D+02 7.134082660D+00-5.413312200D-05 1.205023980D-08 -1.389776552D-12 6.469999580D-17 0.000000000D+00-2.760227321D+04-1.092628052D+01 COF2 HF298=-606.65+/-0.5 kJ ATcT C 2 T 5/11 C 1.00O 1.00F 2.00 0.00 0.00 0 66.0069064 -606652.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11133.929 5.263282890D+04-4.618453500D+02 2.774035856D+00 1.831951680D-02-2.130201408D-05 1.266945266D-08-3.101735943D-12 0.000000000D+00-7.163180400D+04 9.467623410D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11133.929 -4.075055820D+04-1.973977805D+03 1.140360492D+01-5.436955680D-04 1.175192242D-07 -1.326511302D-11 6.076499800D-16 0.000000000D+00-6.506734300D+04-4.009671960D+01 COF2+ cation HF298=653.82+/-0.6 kJ REF=ATcT C 2011 2 T07/11 C 1.00O 1.00F 2.00E -1.00 0.00 0 66.0063578 656820.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11462.597 6.680896650D+02 3.664786320D+01 1.995464181D+00 1.630690200D-02-1.425507627D-05 5.562745260D-09-6.783866920D-13 0.000000000D+00 7.758580550D+04 1.583106780D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11462.597 -2.027747084D+04-2.046400887D+03 1.153036106D+01-6.174007650D-04 1.379290536D-07 -1.599597843D-11 7.494069040D-16 0.000000000D+00 8.734249510D+04-4.070959150D+01 COF2- anion HF298=-611.6+/-2.77 kJ REF=ATcT C 2011 2 T07/11 C 1.00O 1.00F 2.00E 1.00 0.00 0 66.0074550 -611600.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12160.727 7.123219060D+04-1.009115160D+03 7.115923400D+00 9.830447840D-03-1.262371196D-05 7.916152140D-09-2.004089985D-12 0.000000000D+00-7.003142130D+04-1.401006160D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12160.727 -1.922074734D+05-1.012472584D+03 1.073330767D+01-2.877960285D-04 6.282497910D-08 -7.147716060D-12 3.296040980D-16 0.000000000D+00-7.147883560D+04-3.321817370D+01 CF3- anion HF298=-646.7+/-1.8 kJ REF=ATcT C 2011 2 T08/11 C 1.00F 3.00E 1.00 0.00 0.00 0 69.0064582 -646700.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12358.034 2.248208131D+05-2.833945584D+03 1.490880282D+01-4.128010050D-03 1.032811060D-06 6.845085260D-10-3.703096270D-13 0.000000000D+00-6.515084230D+04-6.026157650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12358.034 -3.083394938D+05-3.530451190D+02 1.026614305D+01-1.073307672D-04 2.387419967D-08 -2.751985929D-12 1.280667107D-16 0.000000000D+00-7.975509580D+04-2.935663210D+01 CF3I TrifluoroIodoMethane HF298=-590.5 +/-0.6 kJ REF=ATcT C 3 T 6/11 C 1.00F 3.00I 1.00 0.00 0.00 0 195.9103796 -590500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 -4.426623350D+03 3.575913480D+02-6.581133360D+00 1.341052142D-01-6.575273430D-04 1.876901249D-06-2.229442681D-09 0.000000000D+00-7.392631590D+04 5.271021060D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 -2.431598419D+04 4.390787030D+02-4.706958950D-01 3.875527610D-02-5.151787750D-05 3.391869370D-08-8.924413170D-12 0.000000000D+00-7.479354270D+04 3.147020460D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15007.969 -4.535665140D+05-7.141793960D+02 1.349347996D+01-1.843820402D-04 3.838972550D-08 -4.181145490D-12 1.853656527D-16 0.000000000D+00-7.224033870D+04-4.412078840D+01 CF3O Methane Trifluoro Oxyl Radical Burcat G3B3 calc HF298=-150.74 kcal 3 T07/04 C 1.00F 3.00O 1.00 0.00 0.00 0 85.0053096 -630712.896 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 1.119833630D+03-6.530599200D+01 5.651142040D+00-2.832491252D-02 3.144027135D-04 -9.808183090D-07 1.126003736D-09 0.000000000D+00-7.727565560D+04 2.633298794D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 -1.931432878D+04 4.890061770D+02-2.294915524D+00 4.229118590D-02-5.423536410D-05 3.461268250D-08-8.867349980D-12 0.000000000D+00-7.948836450D+04 3.824584170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13620.748 -4.546314620D+05-1.126450653D+03 1.381215090D+01-3.161690868D-04 6.838910280D-08 -7.710769090D-12 3.525982860D-16 0.000000000D+00-7.478758330D+04-5.007226300D+01 CF3O2 CF3O-O* HF298=-152.316 kcal Burcat G3B3 V(3)=1217. cm-1 Melius 3 T05/07 C 1.00F 3.00O 2.00 0.00 0.00 0 101.0047096 -637290.144 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 1.187385983D+03-1.283845881D+02 8.633675200D+00-6.654885610D-02 6.524010490D-04 -2.218514873D-06 2.858372979D-09 0.000000000D+00-7.824304090D+04-6.529036650D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 2.940070564D+03 2.382747290D+02-1.549800593D+00 5.208792360D-02-7.162366190D-05 4.823930910D-08-1.290131616D-11 0.000000000D+00-7.930520290D+04 3.513842530D+01 1000.000 3000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16283.058 -6.184624130D+05-7.048376540D+02 1.583149166D+01 4.804947840D-05-7.517559830D-08 1.336129938D-11-7.579330120D-16 0.000000000D+00-7.914629120D+04-5.706529430D+01 CH METHYLIDYNE IUPAC Task Group on Selected Radicals 2 IU3/03 C 1.00H 1.00 0.00 0.00 0.00 0 13.01864 595800.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.000 0.223590108D+05-0.342452257D+03 0.554012095D+01-0.581298373D-02 0.798678629D-05 -0.447225508D-08 0.959824993D-12 0.000000000D+00 0.722287398D+05-0.915816739D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8625.000 0.205925350D+07-0.539216675D+04 0.785217657D+01-0.794574549D-03 0.175907549D-06 -0.196956391D-10 0.499532673D-15 0.000000000D+00 0.106008917D+06-0.315178740D+02 CH excited 4sigma- REF=Kalemos JCP,111,(1999),9536 ATCT A+ 3 ATcT06 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 667919.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 1.101395185D+02-6.709473770D+00 3.682549160D+00-2.516644726D-03 1.897049933D-05 -7.256612360D-08 1.111907056D-10 0.000000000D+00 7.930897530D+04 1.294793436D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 1.408371737D+04-2.142730421D+02 4.741141340D+00-3.324997840D-03 3.965178060D-06 -1.355484201D-09-6.437590910D-15 0.000000000D+00 8.030167600D+04-4.860751160D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8623.714 8.414998230D+05-2.569976554D+03 5.769261120D+00-2.803542935D-04 6.252516660D-08 -3.894089680D-12 1.492740064D-16 0.000000000D+00 9.581294330D+04-1.545024031D+01 CH A2Delta REF=Elke Goos DLR Stuttgart 3 EG 6/0 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 667917.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 1.190305939D+02-7.977351130D+00 3.715281450D+00-2.932435398D-03 2.208779185D-05 -8.413493600D-08 1.284842885D-10 0.000000000D+00 7.931206870D+04 1.670672811D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 1.977493303D+04-3.119584653D+02 5.396938450D+00-5.466623350D-03 7.501960770D-06 -3.938215980D-09 7.018385740D-13 0.000000000D+00 8.075028390D+04-7.877677210D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 288582.666 8.149401300D+05-2.631658558D+03 5.967570060D+00-3.235059420D-04 8.424589400D-08 -8.208229180D-12 3.315513180D-16 0.000000000D+00 9.605755040D+04-1.631046404D+01 CH excited B2Sigma- REF=Elke Goos DLR Stuttgart 3 EG 4/0 C 1.00H 1.00 0.00 0.00 0.00 0 13.0186400 909011.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 -1.358761232D+02 9.747917750D+00 3.237321000D+00 3.643472660D-03-2.670263143D-05 1.009511221D-07-1.525335600D-10 0.000000000D+00 1.082514164D+05 2.541336724D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 -4.025860640D+03-1.840039187D+01 4.293389880D+00-5.004495570D-03 1.207869171D-05 -1.014251882D-08 3.099018270D-12 0.000000000D+00 1.082739109D+05-2.055453876D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8642.873 3.617881760D+05-1.632494540D+03 5.600655430D+00-2.213969141D-04 1.759978560D-07 1.664101970D-11 4.681791730D-16 0.000000000D+00 1.181381621D+05-1.396041234D+01 CH- anion HF298=471.085+/-0.729 kJ REF=ATcT A Calc by Burcat G3B3 2 T 9/10 C 1.00H 1.00E 1.00 0.00 0.00 0 13.0191886 471085.000 298.150 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 9551.969 3.531877950D+00 2.407028603D-03-6.780797200D-07 2.715792833D-09-1.541052567D-12 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.549951720D+04 6.423313980D-01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 9551.969 2.884421973D+00 4.002866790D-03-5.334262560D-07 8.695039840D-11-5.245806970D-15 0.000000000D+00 0.000000000D+00 0.000000000D+00 5.565088550D+04 3.938963050D+00 CHBr Bromomethylene B97-1/Aug-VTZ calc. 3 T 2/04 C 1.00H 1.00BR 1.00 0.00 0.00 0 92.9226400 377857.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 7.514312050D+02-4.565677760D+01 5.029514100D+00-1.020666817D-02 3.639146840D-05 2.521223246D-08-1.093096214D-10 0.000000000D+00 4.434616700D+04 3.041016857D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 1.306380528D+04 2.487765755D+02-1.293417060D+00 2.736069244D-02-4.344382290D-05 3.316615100D-08-9.770108760D-12 0.000000000D+00 4.356430850D+04 3.219019170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10415.748 5.062968000D+05-2.225593644D+03 8.587600540D+00-7.925228960D-04 2.350710520D-07 -3.102429277D-11 1.507552267D-15 0.000000000D+00 5.713081480D+04-2.335662412D+01 CHFCLBr Gurvich,1991 NASA Tables have an error in S value. 3 A 6/05 C 1.00H 1.00F 1.00CL 1.00BR 1.00 0 147.3737432 -230000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 -3.078141310D+03 2.335868452D+02-2.609023984D+00 8.011133420D-02-3.474533760D-04 9.031280430D-07-9.515966360D-10 0.000000000D+00-3.005204611D+04 3.776710750D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 -3.643364060D+04 7.352736380D+02-2.640712617D+00 4.005560770D-02-5.230273010D-05 3.497384280D-08-9.412128680D-12 0.000000000D+00-3.256957370D+04 4.407283060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13787.186 4.720091240D+05-3.555772190D+03 1.497194298D+01-6.154912170D-04 1.101433324D-07 -1.052927096D-11 4.163481030D-16 0.000000000D+00-1.030411643D+04-5.785492520D+01 CHBrCl2 ATcT C 2011 HF298=-51.48+/-5.4 kJ 3 T 6/11 C 1.00H 1.00CL 2.00BR 1.00 0.00 0 163.8280400 -51480.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 -1.661480269D+03 1.964556610D+02-3.605990530D+00 1.194835977D-01-6.961899200D-04 2.270135170D-06-2.949186035D-09 0.000000000D+00-8.507099830D+03 4.031046000D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 1.282173161D+04-3.386571460D+01 2.115414974D+00 3.002316072D-02-4.164510770D-05 2.923309403D-08-8.165669720D-12 0.000000000D+00-7.606757690D+03 1.862659300D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14729.895 4.720160630D+05-3.210301770D+03 1.470645277D+01-5.064278550D-04 8.547106050D-08 -7.642136490D-12 2.801844441D-16 0.000000000D+00 9.235037190D+03-5.392632990D+01 CHBr2 DIBROMOMETHYL RADICAL B97-1/Aug-VTZ calc 3 T 2/04 C 1.00H 1.00BR 2.00 0.00 0.00 0 172.8266400 198488.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 2.385803135D+03-1.377087092D+02 6.676395640D+00-2.297118169D-02 1.902177549D-04 -5.343221160D-07 5.746529710D-10 0.000000000D+00 2.280253106D+04-5.870632070D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 3.914953500D+04-4.763585730D+02 4.891198670D+00 1.503148083D-02-2.296902751D-05 1.742048468D-08-5.127670110D-12 0.000000000D+00 2.476251733D+04 3.061576009D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12850.817 6.511939100D+05-2.875836539D+03 1.131363791D+01-3.169768440D-04 3.924538460D-08 -2.015282986D-12 8.975187430D-18 0.000000000D+00 3.886202280D+04-3.502661690D+01 CHCLBr2 DiBromoChloroMethane ATcT C 2011 HF298=-2.95+/-5.4 kJ 3 T 6/11 C 1.00H 1.00CL 1.00BR 2.00 0.00 0 208.2793400 -2950.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 1.974118430D+03-3.886945070D+01 1.701694679D+00 7.092641480D-02-4.563059570D-04 1.670493957D-06-2.355013595D-09 0.000000000D+00-1.956578245D+03 1.862723004D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 1.825508875D+04-1.179197985D+02 2.999179225D+00 2.786860469D-02-3.907417930D-05 2.767719392D-08-7.783624520D-12 0.000000000D+00-1.460394356D+03 1.526988471D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15291.236 4.851348280D+05-3.142169592D+03 1.465740995D+01-4.872517080D-04 8.129543830D-08 -7.167940520D-12 2.583489048D-16 0.000000000D+00 1.472944931D+04-5.199286110D+01 CHFBr2 FC-23 ATcT C 2011 HF298=-179.5+/-5.4 kJ 3 T 6/11 C 1.00H 1.00F 1.00BR 2.00 0.00 0 191.8250432 -179500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 -2.002978078D+03 1.649030340D+02-1.296104600D+00 7.469157750D-02-3.406450940D-04 9.354914080D-07-1.045966430D-09 0.000000000D+00-2.381485947D+04 3.271426380D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 -3.438132280D+04 6.716664660D+02-1.700138198D+00 3.761142180D-02-4.924513760D-05 3.304582110D-08-8.921035380D-12 0.000000000D+00-2.632179407D+04 4.056378530D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14359.556 4.890803850D+05-3.483617510D+03 1.492371737D+01-5.976694180D-04 1.064299961D-07 -1.012212441D-11 3.981253740D-16 0.000000000D+00-4.584780940D+03-5.584169710D+01 CHBr3 TRIBROMOETHANE BROMOFORM CHBr3 HF298=47.38+/-1.24 kJ ATcT C 2011 3 T 6/11 C 1.00H 1.00BR 3.00 0.00 0.00 0 252.7306400 47380.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 6.580801720D+03-3.615139940D+02 9.782555940D+00-1.517859712D-02 3.513908160D-05 2.450155340D-07-6.938709800D-10 0.000000000D+00 5.063998630D+03-1.497342947D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 2.521132334D+04-2.323352456D+02 4.101757770D+00 2.512008588D-02-3.569968390D-05 2.555904520D-08-7.241411570D-12 0.000000000D+00 5.035648880D+03 9.671621560D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15915.253 5.118487220D+05-3.086762529D+03 1.459907206D+01-4.601182370D-04 7.479364090D-08 -6.385093100D-12 2.208926097D-16 0.000000000D+00 2.055096442D+04-5.104799790D+01 CHCLF2 Hf298=-482.75+/-1.13 kJ ATcT C 2011 3 T 6/11 C 1.00H 1.00F 2.00CL 1.00 0.00 0 86.4681464 -482800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12362.102 -1.107689187D+03 3.751797050D+01 4.399707510D+00-2.966171034D-02 3.794723820D-04 -1.455986329D-06 2.073731170D-09 0.000000000D+00-5.971944950D+04 9.622159920D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12362.102 -8.233927070D+04 1.511359852D+03-8.001372300D+00 5.100878490D-02-6.321116570D-05 4.033549310D-08-1.043868909D-11 0.000000000D+00-6.635233580D+04 7.124387940D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12362.102 4.805880120D+05-4.091843210D+03 1.538451555D+01-7.854852740D-04 1.487232938D-07 -1.505733269D-11 6.304591600D-16 0.000000000D+00-3.769279500D+04-6.466717100D+01 COHCL2 Radical *CCl2OH Hf298=-19.970+/-2 kcal REF=Burcat G3B3 3 T 9/10 C 1.00H 1.00O 1.00CL 2.00 0.00 0 99.9234400 -83554.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 -4.100730480D+03 2.284279686D+02 1.214341236D-01 5.605275290D-03 3.570329040D-04 -1.759300868D-06 2.671825049D-09 0.000000000D+00-1.257371319D+04 3.044872304D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 2.693186149D+04-7.264984820D+02 7.897398660D+00 1.191670618D-02-1.596553952D-05 1.068646355D-08-2.796308385D-12 0.000000000D+00-8.582625000D+03-1.258996474D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14336.520 6.448977290D+05-2.893833895D+03 1.335069606D+01-3.446046490D-05-3.498735690D-08 7.286404130D-12-4.446302050D-16 0.000000000D+00 4.329486910D+03-4.527171080D+01 CHCL3 Chloroform HF298=-103.259+/-0.77 kJ ATcT A Vib=Shimanouchi 3 T 5/09 C 1.00H 1.00CL 3.00 0.00 0.00 0 119.3767400 -103259.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 -5.684253820D+03 4.307290770D+02-8.257794810D+00 1.561049595D-01-8.501020650D-04 2.572499579D-06-3.136013219D-09 0.000000000D+00-1.547029576D+04 5.873051050D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 1.042601184D+04 3.200854550D+01 1.153355127D+00 3.260473420D-02-4.497905750D-05 3.139553324D-08-8.729967630D-12 0.000000000D+00-1.402012120D+04 2.119797609D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14153.388 4.523152650D+05-3.269086980D+03 1.474207764D+01-5.184716150D-04 8.778562670D-08 -7.878002170D-12 2.900651426D-16 0.000000000D+00 3.280328720D+03-5.687472090D+01 CCl3OH TriChloroMethanol Bozzelli JPC 105 (2001), 4504 B3LYP/6-31G*scaled 0.9806 3 T12/01 C 1.00CL 3.00O 1.00H 1.00 0.00 0 135.3761400 -275976.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 -6.993082140D+03 4.753930400D+02-7.867576780D+00 1.188917071D-01-2.498623030D-04 -1.144350197D-07 8.929688680D-10 0.000000000D+00-3.683778140D+04 6.024377830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 2.382235792D+04-7.875438460D+02 9.256461720D+00 1.801009742D-02-2.548040111D-05 1.779508323D-08-4.865525640D-12 0.000000000D+00-3.199322160D+04-2.071909966D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.420 5.641007770D+05-3.012085120D+03 1.653325051D+01-1.241672602D-04-1.352505034D-08 4.745902860D-12-3.256057370D-16 0.000000000D+00-1.931042730D+04-6.282513880D+01 CHD2NO2 Nitromethane D2 Burcat JPCRD 28 (1999),63-130 3 T04/98 C 1.00H 1.00D 2.00O 2.00N 1.00 0 63.0523840 -57716.356 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 1.609048734D+03-1.211643330D+02 8.431736150D+00-5.920478800D-02 4.203125740D-04 -1.165426995D-06 1.354292542D-09 0.000000000D+00-8.170857810D+03-7.032763790D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 -7.528646850D+04 1.753843762D+03-1.132899910D+01 6.289527190D-02-6.916667780D-05 4.086301090D-08-1.013198071D-11 0.000000000D+00-1.606949232D+04 8.877829900D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13290.308 1.293957455D+06-9.111404110D+03 2.433592688D+01-2.091682784D-03 4.263218870D-07 -4.596403410D-11 2.027170359D-15 0.000000000D+00 4.218555190D+04-1.264736298D+02 CHF Hf298=148.614+/- 0.45 kJ ATcT C 2011 3 T 7/11 C 1.00H 1.00F 1.00 0.00 0.00 0 32.0170432 148614.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 -2.388245737D+02 1.583199098D+01 3.586009490D+00 5.413881040D-03-3.669297480D-05 1.173561292D-07-1.221542760D-10 0.000000000D+00 1.662216838D+04 5.699509700D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 -7.560406160D+04 1.254235910D+03-3.684531140D+00 2.040469455D-02-2.128935456D-05 1.200000038D-08-2.658353320D-12 0.000000000D+00 1.083159546D+04 4.639801170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.216 3.120426254D+06-5.599325120D+03 4.317159700D+00 6.184072720D-03-2.428077460D-06 3.779435180D-10-2.111183803D-14 0.000000000D+00 5.656994180D+04-6.126564450D+00 CHF+ HF298=1123.37+/-2. kJ ATcT C 2011 2 T 8/11 C 1.00H 1.00F 1.00E -1.00 0.00 0 32.0164946 1123370.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.526 -3.641589540D+04 6.931255250D+02-5.303274250D-01 1.198116772D-02-1.054967496D-05 5.360975690D-09-1.207531446D-12 0.000000000D+00 1.307470696D+05 2.924793024D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9981.526 9.075546190D+05-3.850082390D+03 9.291090420D+00-7.719999660D-04 1.495818811D-07 -1.548769468D-11 6.622899550D-16 0.000000000D+00 1.571656327D+05-3.377359810D+01 CHF- HF298=90.275+/-0.62 kJ ATcT C 2011 2 T 8/11 C 1.00H 1.00F 1.00E 1.00 0.00 0 32.0175918 90275.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10178.595 4.042075300D+04-3.394828130D+02 4.228292410D+00 3.291363720D-03-8.743704770D-07 -5.544162510D-10 2.808632401D-13 0.000000000D+00 1.152906489D+04 2.015980360D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10178.595 4.458608060D+05-2.566237046D+03 8.703531490D+00-6.274227690D-04 1.306293999D-07 -1.433377650D-11 6.424952280D-16 0.000000000D+00 2.438655598D+04-2.761559597D+01 HFCO HF298=-382.529+/-0.47 kJ REF=ATcT C 2011 3 T07/11 C 1.00O 1.00F 1.00H 1.00 0.00 0 48.0164432 -382529.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10414.478 4.054574320D+02-2.412927562D+01 4.508681800D+00-3.952767460D-03-3.386127300D-06 1.579079545D-07-3.030363176D-10 0.000000000D+00-4.717804080D+04 4.433643050D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10414.478 -6.092322340D+04 1.227419882D+03-5.418906640D+00 3.136502738D-02-3.428754930D-05 2.024551328D-08-5.000621200D-12 0.000000000D+00-5.271823250D+04 5.632664960D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10414.478 9.433390960D+05-5.017977630D+03 1.296563849D+01-9.938114900D-04 1.917079504D-07 -1.977978738D-11 8.435539980D-16 0.000000000D+00-1.820447369D+04-5.578861370D+01 HFCO+ Hf298=819.23+/- 1.25 kJ ATcT C 2011 2 T12/11 C 1.00H 1.00F 1.00O 1.00E -1.00 0 48.0158946 819230.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.468 -3.452969230D+04 9.912718880D+02-4.422728390D+00 3.004762101D-02-3.262398220D-05 1.875888242D-08-4.467892720D-12 0.000000000D+00 9.300286210D+04 5.118538420D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.468 7.715241630D+05-4.456239620D+03 1.269053540D+01-9.196360750D-04 1.805577488D-07 -1.891660194D-11 8.172980420D-16 0.000000000D+00 1.226752182D+05-5.236626270D+01 CHF3 (Fluoroform) HFC-23 Zachariah et al JPC 100,(1996),8737-8747 3 T 9/99 C 1.00H 1.00F 3.00 0.00 0.00 0 70.0138496 -693288.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 2.781427219D+03-2.074532012D+02 1.009808924D+01-8.806661390D-02 6.270927690D-04 -1.923551051D-06 2.344530683D-09 0.000000000D+00-8.412581620D+04-1.624699281D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 -1.103628694D+05 2.073514977D+03-1.204129301D+01 5.980585600D-02-7.277909800D-05 4.562034710D-08-1.162038288D-11 0.000000000D+00-9.407695380D+04 9.115929790D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11573.154 4.790004360D+05-4.432805500D+03 1.563268669D+01-8.839799960D-04 1.704968517D-07 -1.756449915D-11 7.473254250D-16 0.000000000D+00-6.110386240D+04-6.969502710D+01 CHI2 DiIodoMethyl Radical HF298=290.4 kJ Marshall et al JPC A 109,(2005),6371 3 T 8/08 C 1.00I 2.00H 1.00 0.00 0.00 0 266.8275800 290400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 1.300004992D+03-7.394506330D+01 4.967169750D+00 7.713937900D-03 8.064688980D-06 -3.305195180D-08 2.406666020D-11 0.000000000D+00 3.351258250D+04 4.313086670D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 2.829736768D+04-4.039833140D+02 5.876109660D+00 1.158648326D-02-1.790142802D-05 1.390380051D-08-4.179049910D-12 0.000000000D+00 3.518924620D+04-2.184593456D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13940.240 6.763835620D+05-2.827144713D+03 1.137763698D+01-3.663733580D-04 5.354102890D-08 -3.920071010D-12 1.061236778D-16 0.000000000D+00 4.970694860D+04-3.572042620D+01 HCN+ Hydrocyanide ion. Hf298=:ATcT A 2005 Vib=Jacox,1998 p145. and G3B3 2 T 1/09 H 1.00C 1.00N 1.00E -1.00 0.00 0 27.0248314 1448748.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9497.094 5.527991470D+04-8.476939180D+02 7.460596600D+00-4.458575740D-03 8.147591220D-06 -5.551372320D-09 1.386905210D-12 0.000000000D+00 1.771706940D+05-1.877885469D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9497.094 9.961980900D+05-3.942676580D+03 9.740653770D+00-7.233354450D-04 1.348183170D-07 -1.348677385D-11 5.596217590D-16 0.000000000D+00 1.969070397D+05-3.838168450D+01 HNC+ Hydrogen Isocyanic ion. Hf298=1359.050+/-1.31 ATcT C 2011 2 T 8/11 H 1.00C 1.00N 1.00E -1.00 0.00 0 27.0248314 1359050.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9584.011 9.226960480D+04-1.483972570D+03 1.127459622D+01-1.386057983D-02 1.878673511D-05 -1.150311308D-08 2.733366743D-12 0.000000000D+00 1.693297647D+05-4.019535690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9584.011 1.555511436D+06-5.194670960D+03 1.050595753D+01-9.816209580D-04 1.630415407D-07 -8.869838820D-12-4.656249720D-17 0.000000000D+00 1.946357819D+05-4.458003960D+01 HOCN Cyanic Acid Trans Melius,Jacox Webbook,Schuurman et al JCP,120,2004 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 -15455.889 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 1.961914662D+03-1.613686633D+02 9.227070990D+00-8.318478400D-02 6.545004010D-04 -2.235770036D-06 2.940614903D-09 0.000000000D+00-2.724934006D+03-1.438754951D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 -5.532393740D+03 1.264120910D+02 1.878065519D+00 1.541181271D-02-1.777986514D-05 1.165773522D-08-3.179761150D-12 0.000000000D+00-3.707111030D+03 1.480570184D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11267.966 1.205667490D+06-4.876842550D+03 1.229576830D+01-5.951316410D-04 8.542749480D-08 -6.189772820D-12 1.675264541D-16 0.000000000D+00 2.597601489D+04-5.138760340D+01 HNCO+ Isocianic acid cation Hf298=1006.58+/-0.54 kJ ATcT C 2011 2 T 8/11 H 1.00N 1.00C 1.00O 1.00E -1.00 0 43.0242314 1006580.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11406.206 6.657140310D+04-9.397741980D+02 7.584934390D+00 1.926064960D-03-1.697086717D-07 -2.065937268D-10 3.268281720D-14 0.000000000D+00 1.242956298D+05-1.839024299D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11406.206 1.113506882D+06-4.614872060D+03 1.238919260D+01-7.025200640D-04 1.193580185D-07 -1.090247454D-11 4.140521190D-16 0.000000000D+00 1.471004516D+05-5.230162470D+01 HCNO Fulminic acid Melius C17B; Shuurman et al JCP 120,2004,11586 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 167702.591 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 5.954942020D+03-4.187405510D+02 1.506575432D+01-1.568997402D-01 1.056041329D-03 -3.120082020D-06 3.545056030D-09 0.000000000D+00 2.022790498D+04-3.971800670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 1.164694391D+05-1.778297691D+03 1.122771253D+01-3.499457980D-03 3.867834190D-06 -1.057904079D-09-1.592961144D-13 0.000000000D+00 2.746852550D+04-4.133509580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10623.326 1.171114304D+06-4.883024740D+03 1.307728743D+01-7.684185120D-04 1.317316806D-07 -1.208947616D-11 4.596084900D-16 0.000000000D+00 4.770673310D+04-5.794044320D+01 HCNO+ Fulminic acid cation ATcT C 2011 HF298=1218.89+/-1.53 kJ 2 T 8/11 H 1.00C 1.00N 1.00O 1.00E -1.00 0 43.0242314 1218890.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10833.641 1.349415589D+05-2.075917116D+03 1.323704885D+01-9.095944370D-03 1.240620854D-05 -7.544433390D-09 1.762114237D-12 0.000000000D+00 1.552403997D+05-5.147323550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10833.641 1.100739564D+06-4.687710260D+03 1.309218822D+01-8.157571950D-04 1.485047137D-07 -1.453818790D-11 5.914435820D-16 0.000000000D+00 1.728083247D+05-5.682238750D+01 HONC Melius C27; Schuurman et al JCP 120,2004,11586 HF0=56.34+/-2 kcal 3 A 5/05 H 1.00N 1.00C 1.00O 1.00 0.00 0 43.0247800 234164.357 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 -5.214816480D+03 3.888663820D+02-6.971917160D+00 1.400626138D-01-7.718480190D-04 2.188172439D-06-2.495095853D-09 0.000000000D+00 2.544911695D+04 4.899032910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 -4.140280250D+04 5.401604210D+02 1.668130216D+00 1.293228262D-02-1.189730838D-05 6.491083230D-09-1.551640891D-12 0.000000000D+00 2.396772082D+04 1.856418772D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.452 1.276922819D+06-4.953104950D+03 1.235418185D+01-6.222012990D-04 9.238899160D-08 -7.097164570D-12 2.141612786D-16 0.000000000D+00 5.664097790D+04-5.074881280D+01 HNCN Cyanamide Radical HN*-CN HF298=75.487+/-2 kcal Burcat G3B3 3 T03/10 C 1.00H 1.00N 2.00 0.00 0.00 0 41.0321200 315837.608 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 1.099236386D+03-1.099297196D+02 8.112428760D+00-7.289213550D-02 6.197132250D-04 -2.210508194D-06 2.993307185D-09 0.000000000D+00 3.693247330D+04-8.990124530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 -2.598951387D+04 3.906133960D+02 7.724456860D-01 1.742656930D-02-1.843229916D-05 1.074903090D-08-2.625025396D-12 0.000000000D+00 3.481157390D+04 2.203773128D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11381.040 1.013493312D+06-4.450596200D+03 1.222784433D+01-6.285420960D-04 1.015775084D-07 -8.741044490D-12 3.094099414D-16 0.000000000D+00 6.285152210D+04-4.969706400D+01 CHN2 cyc(-CH-N=N-) diazirinyl radical Burcat G3B3 calc. 3 T01/07 C 1.00H 1.00N 2.00 0.00 0.00 0 41.0321200 556179.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 4.857392900D+02-2.887415590D+01 4.610677500D+00-4.859863110D-03-1.420680792D-06 1.679358710D-07-3.043112121D-10 0.000000000D+00 6.572483050D+04 3.382933590D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 -5.608806820D+04 1.310507365D+03-7.205803050D+00 4.070052980D-02-5.069921390D-05 3.293700170D-08-8.703821400D-12 0.000000000D+00 5.996407140D+04 6.409537880D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10524.504 6.726578500D+05-4.032963540D+03 1.222273561D+01-6.916430000D-04 1.236961359D-07 -1.184008131D-11 4.694526290D-16 0.000000000D+00 8.842713670D+04-5.030371730D+01 CH(NO2)3 TriNitroMethane HF298=-3.2 kcal REF=Carpenter et al JCED 15,1970,535 3 T09/10 C 1.00H 1.00N 3.00O 6.00 0.00 0 151.0352600 -13388.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 2.148977285D+03-9.137927450D+01 7.352261830D+00-2.545027315D-02 5.963399140D-04 -2.269425478D-06 3.095196473D-09 0.000000000D+00-4.369672900D+03 5.281888230D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 2.617116609D+04-2.098184914D+02 1.763326869D+00 7.111266390D-02-8.750729710D-05 5.520116070D-08-1.426336990D-11 0.000000000D+00-3.342757810D+03 2.401105707D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25902.027 7.354839760D+05-9.097569690D+03 3.780481590D+01-4.125314000D-03 9.017229770D-07 -1.008560704D-10 4.554129220D-15 0.000000000D+00 4.184071120D+04-1.875873313D+02 CHO Formyl Radical IUPAC Task Group on Selected Radicals Marenich and Boggs 3 T05/03 C 1.00H 1.00O 1.00 0.00 0.00 0 29.0180400 42300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 1.909054361D+02-6.505083940D+00 4.007960170D+00 1.976299520D-03-2.595595158D-05 1.244398772D-07-1.867688014D-10 0.000000000D+00 3.911446940D+03 3.943182620D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 -9.217964230D+02 2.491028603D+01 4.021945390D+00-2.474162328D-03 1.235893571D-05 -1.190013708D-08 3.838988660D-12 0.000000000D+00 3.765811090D+03 4.423377420D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10000.000 2.077147739D+06-8.433987270D+03 1.602453231D+01-5.394244960D-03 1.859525520D-06 -2.779868187D-10 1.457229515D-14 0.000000000D+00 5.509247840D+04-8.065557680D+01 HCO+ Formyl ion. HF298=933.908 kJ REF=ATcT A 2005 2 g 1/01 H 1.00C 1.00O 1.00E -1.00 0.00 0 29.0174914 833908.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 1.573433022D+05-1.867680927D+03 1.099230062D+01-1.211624702D-02 1.659073812D-05 -1.016580297D-08 2.391199744D-12 0.000000000D+00 1.085980898D+05-4.078231090D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9045.992 1.219050210D+06-4.714267950D+03 1.021189823D+01-8.854385260D-04 1.667373773D-07 -1.683240898D-11 7.039822370D-16 0.000000000D+00 1.279038448D+05-4.351139010D+01 HCO- Formyl anion. Hf298=5.958+/-0.54 KJ REF=ATcT A 2005 Sruct Burcat G3B3 2 T 5/09 H 1.00C 1.00O 1.00E 1.00 0.00 0 29.0185886 5958.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10036.402 -1.020427619D+05 1.686411975D+03-6.438814510D+00 2.835927819D-02-2.995214043D-05 1.628088977D-08-3.634276760D-12 0.000000000D+00-8.340751600D+03 6.123617650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10036.402 1.108499162D+04-1.608348336D+03 8.164682590D+00-4.570174600D-04 9.971624880D-08 -1.133456169D-11 5.219864680D-16 0.000000000D+00 7.665235590D+03-2.456699506D+01 COH Hydroxymethylidyne Marenich and Boggs J Phys Chem 107,(2003), 2343. 3 IU5/03 C 1.00H 1.00O 1.00 0.00 0.00 0 29.0180400 218100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 3.062880214D+02-1.793030382D+01 4.404994500D+00-4.527761360D-03 2.797354914D-05 -9.696426910D-08 1.700598213D-10 0.000000000D+00 2.508761419D+04 2.539192538D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 -8.779943920D+04 1.503614051D+03-5.681166170D+00 2.802324360D-02-3.470435850D-05 2.304561932D-08-6.241249840D-12 0.000000000D+00 1.808209311D+04 5.697912420D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10008.000 -8.260392390D+05 9.576632540D+02 4.745620470D+00 9.307377250D-04 8.317790510D-08 -3.542987150D-11 2.172782669D-15 0.000000000D+00 1.716034642D+04-1.300718689D-01 HOCO+ Carboxyl radical cation HF298=604.166+/-0.472 kJ REF=ATcT C 2011 2 T10/11 H 1.00C 1.00O 2.00E -1.00 0.00 0 45.0168914 604166.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11030.732 1.282601855D+05-1.458068730D+03 8.863370740D+00-3.859623340D-04 1.311676708D-06 -2.610116797D-10-1.438894812D-13 0.000000000D+00 7.876526410D+04-2.572363378D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11030.732 1.405621988D+06-5.450919090D+03 1.278033350D+01-8.026483060D-04 1.334362217D-07 -1.188785934D-11 4.389843650D-16 0.000000000D+00 1.042172395D+05-5.524854060D+01 HCOO Formyloxy Radical ATcT C 2011 HF298=-125.059+/-0.6 kJ 3 T 7/11 C 1.00H 1.00O 2.00 0.00 0.00 0 45.0174400 -125059.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.453 2.133902656D+02 7.659795290D+01-9.880304650D-01 1.039865862D-01-8.380944020D-04 3.125570622D-06-4.366635160D-09 0.000000000D+00-1.654000830D+04 2.376139585D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.453 -5.051386390D+04 9.714501770D+02-2.268965435D+00 1.994273232D-02-1.716084206D-05 8.387433880D-09-1.791982314D-12 0.000000000D+00-2.081942442D+04 4.134501710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11258.453 1.713042625D+06-6.730520770D+03 1.364346970D+01-5.976118570D-04-1.058234377D-08 1.245014980D-11-9.347949210D-16 0.000000000D+00 2.452398266D+04-6.108526970D+01 CHO2- Formyloxy anion HF298=-472.050+/-0.75 kJ REF=ATcT C 2011 2 T01/07 C 1.00H 1.00O 2.00E 1.00 0.00 0 45.0179886 -472050.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10267.141 -1.147694210D+05 1.886118632D+03-7.967583500D+00 3.343681380D-02-3.135294455D-05 1.544998895D-08-3.190026010D-12 0.000000000D+00-6.676817500D+04 7.173704030D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10267.141 6.080662520D+05-4.671456780D+03 1.317923721D+01-1.193809581D-03 2.523034584D-07 -2.800974130D-11 1.267074904D-15 0.000000000D+00-3.188256380D+04-5.734667070D+01 HC(OO) cyclo radical HF298=212.75+/-1.97 kJ REF=ATcT C 2011 3 T 9/11 H 1.00C 1.00O 2.00 0.00 0.00 0 45.0174400 212750.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10465.174 5.025128300D+02-3.143572942D+01 4.725109720D+00-7.117431770D-03 1.996901072D-05 7.807018410D-08-1.900685236D-10 0.000000000D+00 2.443386656D+04 3.411343800D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10465.174 -9.932130750D+04 1.898322093D+03-9.910577680D+00 4.549831700D-02-5.450056240D-05 3.406083650D-08-8.692433110D-12 0.000000000D+00 1.578968177D+04 8.036790140D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10465.174 6.658130910D+05-4.148302420D+03 1.237950893D+01-7.732504720D-04 1.447171576D-07 -1.450753211D-11 6.023313460D-16 0.000000000D+00 4.773425140D+04-5.113650250D+01 HCO3- gas HOC(O)O*- HF298=-737.57+/-8. kJ Burcat G3B3 thermal Electron conv 2 T 1/12 C 1.00O 3.00H 1.00E 1.00 0.00 0 61.0173886 -737570.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11732.382 9.877353460D+04-9.166152240D+02 3.795157130D+00 2.165972218D-02-2.533992764D-05 1.526695564D-08-3.723043040D-12 0.000000000D+00-8.505375250D+04 2.449864671D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11732.382 7.627536730D+05-4.503175910D+03 1.501356921D+01-4.943637550D-04 6.654293140D-08 -4.404350980D-12 1.007513683D-16 0.000000000D+00-6.515167020D+04-6.468823320D+01 HCS Radical G3B3 HF298=67.512+/-2 kcal Burcat G3B3 3 T03/10 C 1.00H 1.00S 1.00 0.00 0.00 0 45.0846400 282470.208 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 -1.270675804D+02 1.077512361D+01 3.637891020D+00 6.096656000D-03-5.297332820D-05 2.130602770D-07-2.529891432D-10 0.000000000D+00 3.272403900D+04 6.859369700D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 -2.899951780D+04 7.223108820D+02-2.239120526D+00 2.249269268D-02-3.048685842D-05 2.148161887D-08-6.047177000D-12 0.000000000D+00 2.965807931D+04 3.787757810D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10117.222 7.175637340D+05-2.916139914D+03 8.418295920D+00-3.760836830D-04 5.469570420D-08 -3.970413250D-12 1.055966752D-16 0.000000000D+00 5.029656480D+04-2.575837406D+01 CH2 SINGLET Methylene Radical IUPAC Task Group for Selected Radicals 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 428800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 4.282865690D+01-3.126873888D+00 4.092782870D+00-1.439679385D-03 1.240790484D-05 -5.664925770D-08 1.078450834D-10 0.000000000D+00 5.038708520D+04-4.018844800D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 -1.712482601D+04 2.867463030D+02 2.333364882D+00 3.643294630D-03-1.845501486D-06 1.667755316D-09-7.494030720D-13 0.000000000D+00 4.903726330D+04 9.311239710D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9939.626 1.946875268D+05-1.777640184D+03 6.502126510D+00 3.590503910D-04 6.760941970D-08 -2.891563718D-11 2.213737217D-15 0.000000000D+00 6.061885350D+04-1.873868416D+01 CH2 TRIPLET Methylene Radical IUPAC Task Group 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 391200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 2.154321755D+01-3.510041410D-01 3.975221970D+00 8.244726280D-04-8.765027650D-06 3.066006610D-08 9.455151350D-12 0.000000000D+00 4.584682040D+04 6.007177000D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 5.517152260D+03 1.055786940D+02 1.968502705D+00 9.674644480D-03-1.554343926D-05 1.353385097D-08-4.424619200D-12 0.000000000D+00 4.556320430D+04 1.024805253D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10027.357 1.682560056D+06-5.304297130D+03 9.491269230D+00-6.290210460D-04 8.478081770D-08 -5.356749730D-12 1.003464211D-16 0.000000000D+00 7.952986310D+04-4.039228720D+01 CH2 METHYLENE RADICAL Equilibrium Singlete & Triplete IUPAC Task Group 3 IU3/03 C 1.00H 2.00 0.00 0.00 0.00 0 14.0265800 391200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 -4.206719340D+01 3.914041740D+00 3.861515610D+00 2.364451236D-03-1.992476440D-05 7.156606640D-08-4.954528020D-11 0.000000000D+00 4.583246630D+04 1.053464211D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 -2.212055969D+03 1.973115562D+02 1.700343754D+00 9.129725830D-03-1.208871611D-05 1.006390918D-08-3.323770130D-12 0.000000000D+00 4.509461030D+04 1.207964259D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.012 2.031444870D+06-7.101259870D+03 1.236674235D+01-1.977809678D-03 3.973637300D-07 -4.167461660D-11 1.785246047D-15 0.000000000D+00 9.013164000D+04-6.048133690D+01 CH2+ Methylene cation Hf298=1399.825+/-0.276 kJ ATcT A 2005 2 T06/09 C 1.00H 2.00E -1.00 0.00 0.00 0 14.0260314 1399825.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10035.625 6.933292690D+03 8.692567910D+01 2.026626453D+00 9.758703010D-03-1.591266422D-05 1.384672975D-08-4.506743930D-12 0.000000000D+00 1.669646460D+05 9.522809410D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10035.625 1.696970066D+06-5.257257590D+03 9.357926720D+00-5.531953750D-04 6.493538260D-08 -2.845450680D-12-2.371840248D-17 0.000000000D+00 2.006308251D+05-3.980624000D+01 CH2- Methylene anion Hf298=322.326+/-0.60 kJ ATcT A 2005. 2 T06/09 C 1.00H 2.00E 1.00 0.00 0.00 0 14.0271286 322326.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.509 1.223441252D+02-6.374171690D+01 5.040950280D+00-6.250555270D-03 1.548123688D-05 -1.206778915D-08 3.317802560D-12 0.000000000D+00 3.779063580D+04-4.083102690D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9932.509 1.307512380D+06-5.243155010D+03 1.039695400D+01-1.230150419D-03 2.532132654D-07 -2.757875676D-11 1.230486186D-15 0.000000000D+00 6.973920880D+04-4.619743740D+01 CH2ClBr ChloroBromoMethane Halon 1011 HF298=10.39 kcal REF=Burcat G3B3 3 tpis91 C 1.00H 2.00CL 1.00BR 1.00 0.00 0 129.3832800 -43471.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 3.244428380D+02 2.496903251D+01 1.924991447D+00 4.265989300D-02-3.081891371D-04 1.235285494D-06-1.779617793D-09 0.000000000D+00-6.725671950D+03 1.728425999D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 -3.054227870D+04 8.881253800D+02-4.834769060D+00 4.158692930D-02-5.341804870D-05 3.628294060D-08-9.982520600D-12 0.000000000D+00-1.039291565D+04 5.463822120D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12206.277 1.403972566D+06-6.544667870D+03 1.653818486D+01-1.076209555D-03 1.876323543D-07 -1.747032919D-11 6.726251980D-16 0.000000000D+00 3.155403526D+04-7.425181290D+01 CH2BrF BromoFluoroMethane011 HF298=-212.42+/-5.4 kJ ATcT C 2011 3 T 6/11 C 1.00H 2.00F 1.00BR 1.00 0.00 0 112.9289832 -212420.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 -2.469148600D+03 1.691140126D+02-3.208802030D-01 4.932023530D-02-2.461044307D-04 7.215785610D-07-7.935552790D-10 0.000000000D+00-2.749330263D+04 2.703871076D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 -1.083470105D+05 2.040930663D+03-1.098614636D+01 5.397200920D-02-6.607140380D-05 4.281539070D-08-1.133093043D-11 0.000000000D+00-3.615879800D+04 8.854841570D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11622.586 1.420111834D+06-6.933507310D+03 1.685949763D+01-1.213727952D-03 2.195429520D-07 -2.126805632D-11 8.538613050D-16 0.000000000D+00 1.345593231D+04-7.852648320D+01 CH2BrI BromoIodoMethane HF298=56.8 kJ Marshall JPC A 109,(2005),6371 3 T 8/08 H 2.00C 1.00BR 1.00I 1.00 0.00 0 220.8350500 56800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 4.805282240D+03-3.186326880D+02 1.152446569D+01-7.620556120D-02 4.651461700D-04 -1.225851987D-06 1.300164997D-09 0.000000000D+00 6.317727220D+03-1.935607865D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 -4.483321460D+03 4.211595410D+02-1.729003666D+00 3.526222090D-02-4.688410800D-05 3.282597100D-08-9.238541200D-12 0.000000000D+00 3.718713140D+03 3.956219780D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12980.212 1.372340281D+06-6.190593820D+03 1.630837295D+01-9.919968520D-04 1.700317025D-07 -1.552352548D-11 5.845157040D-16 0.000000000D+00 4.153547840D+04-6.959439600D+01 CH2Br2 HF298=3.10+/-1.15 kJ ATcT C 3 T 6/11 C 1.00H 2.00BR 2.00 0.00 0.00 0 173.8345800 3100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 3.840394580D+03-2.214982398D+02 8.224727470D+00-2.928870888D-02 1.250587989D-04 -5.999048600D-08-2.390288629D-10 0.000000000D+00-3.790222950D+02-8.128988710D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 -1.799218481D+04 6.936315270D+02-3.694021000D+00 4.003669110D-02-5.280800880D-05 3.655364690D-08-1.018300455D-11 0.000000000D+00-3.918543730D+03 4.866633170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12614.407 1.375153888D+06-6.291307060D+03 1.633402713D+01-9.902701970D-04 1.679212178D-07 -1.514430259D-11 5.623279770D-16 0.000000000D+00 3.565712230D+04-7.178818740D+01 CH2N H2C=N* HF298=238.569+/-0.93 kJ ATcT C 2011 3 T11/11 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 238569.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 -4.196639310D+02 3.115804265D+01 3.071767353D+00 1.406413302D-02-1.121132301D-04 4.263803050D-07-5.241235030D-10 0.000000000D+00 2.736931951D+04 7.640404410D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 -4.976569820D+04 1.079598613D+03-4.435666470D+00 2.739618294D-02-3.069718919D-05 1.958942975D-08-5.275246900D-12 0.000000000D+00 2.271486485D+04 4.862505440D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10196.627 1.628924447D+06-6.879205550D+03 1.390059717D+01-1.254694310D-03 2.348440178D-07 -2.422238483D-11 1.099647475D-15 0.000000000D+00 6.889766740D+04-6.675316860D+01 CH2N H*C=NH Trans radical HF298=272.59+/-1.31 kJ REF=ATcT C 2011 3 T11/11 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 272590.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 -4.247293380D+02 3.123879471D+01 3.079677218D+00 1.375337904D-02-1.076310292D-04 3.977251600D-07-4.571571670D-10 0.000000000D+00 3.145881841D+04 8.181135590D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 -7.106699470D+04 1.496605274D+03-7.496525980D+00 3.769510370D-02-4.656509360D-05 3.104045546D-08-8.455469920D-12 0.000000000D+00 2.493315104D+04 6.544970230D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10210.733 1.519059287D+06-6.305252360D+03 1.319111275D+01-8.875498700D-04 1.374603560D-07 -1.124265410D-11 4.204638230D-16 0.000000000D+00 6.952451710D+04-6.099426780D+01 CH2N H*C=NH cis radical HF298=291.11+/-1.31 kJ ATcT C 2011 3 T11/11 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 291110.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 -3.784273420D+02 2.958715920D+01 3.072734259D+00 1.473759952D-02-1.225948896D-04 4.819461380D-07-5.952648660D-10 0.000000000D+00 3.368519220D+04 8.173757470D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 -4.351046970D+04 1.115825847D+03-5.755136700D+00 3.484477430D-02-4.443068850D-05 3.046146297D-08-8.481754140D-12 0.000000000D+00 2.901232730D+04 5.522318930D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10277.787 1.470286385D+06-6.094861750D+03 1.305592071D+01-8.374891530D-04 1.267877720D-07 -1.003526391D-11 3.646071490D-16 0.000000000D+00 7.043482250D+04-5.973261930D+01 CH2N- H*C=NH trans radical anion HF298=229.05+/-1.88 kJ ATcT C 2011 2 T11/11 C 1.00H 2.00N 1.00E 1.00 0.00 0 28.0338686 229050.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.340 -1.482345321D+05 2.429316886D+03-1.045784269D+01 3.658635180D-02-3.467803690D-05 1.785439771D-08-3.915007360D-12 0.000000000D+00 1.497457692D+04 8.436824170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10032.340 1.267694679D+06-6.512519820D+03 1.410661860D+01-1.454728968D-03 2.940282977D-07 -3.153660362D-11 1.388742773D-15 0.000000000D+00 6.464545420D+04-6.801299030D+01 CH2N- H*C=NH cis radical anion HF298=244.32+/-1.88 kJ ATcT C 2011 2 T11/11 C 1.00H 2.00N 1.00E 1.00 0.00 0 28.0338686 244320.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10056.694 -1.453307619D+05 2.380066400D+03-1.027275456D+01 3.643350750D-02-3.404278680D-05 1.708174565D-08-3.637077640D-12 0.000000000D+00 1.704886671D+04 8.321726390D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10056.694 1.052395122D+06-6.008635600D+03 1.391240777D+01-1.421289732D-03 2.929832870D-07 -3.191366270D-11 1.422617245D-15 0.000000000D+00 6.304138750D+04-6.615591770D+01 CNH2 triradical HF298=368.80+/-1.45 kJ REF=ATcT C 2011 3 T 2/12 C 1.00H 2.00N 1.00 0.00 0.00 0 28.0333200 368800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10303.178 7.067184870D+01-5.723156190D-01 3.854965700D+00 5.055277160D-03-6.678859110D-05 3.693297610D-07-5.976420750D-10 0.000000000D+00 4.312384040D+04 4.374203110D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10303.178 -5.208688830D+04 1.020754867D+03-3.716260520D+00 2.555383470D-02-2.847384204D-05 1.774827708D-08-4.592254070D-12 0.000000000D+00 3.855651590D+04 4.477795310D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10303.178 1.860954383D+06-6.956504410D+03 1.335637433D+01-8.963553910D-04 1.339613191D-07 -1.031780881D-11 3.106861908D-16 0.000000000D+00 8.571217360D+04-6.325869020D+01 CNH2+ triradical cation HF298=1171.87+/-2.46 kJ REF=ATcT C 2011 2 T 2/12 C 1.00H 2.00N 1.00E -1.00 0.00 0 28.0327714 1171870.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10537.373 2.686837775D+04-2.159348244D+02 3.307461710D+00 8.655562150D-03-7.604064590D-06 4.655247740D-09-1.278454982D-12 0.000000000D+00 1.409509413D+05 4.671796760D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10537.373 1.986282454D+06-7.107511520D+03 1.348865427D+01-9.585612500D-04 1.497558670D-07 -1.234825268D-11 4.140120510D-16 0.000000000D+00 1.834680682D+05-6.459589830D+01 H2NC=O H2N-C*=O HF298=-3.225+/-2. kcal Burcat G3B3 3 T09/09 C 1.00H 2.00N 1.00O 1.00 0.00 0 44.0327200 -13493.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 2.000138128D+03-9.931785040D+01 5.450959830D+00-6.061163970D-03 5.060230130D-05 -1.076193175D-08-1.897059612D-10 0.000000000D+00-2.748860178D+03 9.269328390D-02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 -4.473734320D+04 7.104856750D+02-8.808465140D-01 2.344064951D-02-2.269092919D-05 1.216176109D-08-2.704253616D-12 0.000000000D+00-6.422507640D+03 3.253498330D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12373.413 1.962478441D+06-7.547244520D+03 1.622001428D+01-7.194472570D-04 7.935710020D-08 -2.965534008D-12-6.289376690D-17 0.000000000D+00 4.251652320D+04-7.669388560D+01 CH2NO H2C=N-O* HF298=36.944 kcal Burcat G3B3 3 T06/08 C 1.00H 2.00N 1.00O 1.00 0.00 0 44.0327200 154573.696 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 7.073263550D+02-5.975034420D+01 5.964637320D+00-3.098802211D-02 2.281461646D-04 -6.189374500D-07 6.743065960D-10 0.000000000D+00 1.742328348D+04-4.373046170D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 -5.361797380D+04 1.082652925D+03-5.090892080D+00 3.578986590D-02-3.955885620D-05 2.391065529D-08-6.015938700D-12 0.000000000D+00 1.247467147D+04 5.372773910D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11202.715 1.777951294D+06-7.838792210D+03 1.719514542D+01-1.273295860D-03 2.230185510D-07 -2.097764905D-11 8.196493340D-16 0.000000000D+00 6.369787550D+04-8.457916880D+01 CH2DNO2 Nitromethane D Burcat JPCRD 28 (1999),63-130 3 T04/98 C 1.00H 2.00D 1.00O 2.00N 1.00 0 62.0462220 -52531.859 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 2.055919084D+03-1.520919188D+02 9.124981010D+00-6.681810440D-02 4.613404520D-04 -1.278995017D-06 1.444502145D-09 0.000000000D+00-7.421959330D+03-1.010433227D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 -1.247828956D+05 2.412619180D+03-1.430072036D+01 6.799837930D-02-7.483284230D-05 4.417352160D-08-1.087099957D-11 0.000000000D+00-1.866232424D+04 1.060644074D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13098.365 1.831981822D+06-1.039734018D+04 2.479383231D+01-2.153940270D-03 4.230335640D-07 -4.430458070D-11 1.912295466D-15 0.000000000D+00 5.155869420D+04-1.312773431D+02 CH2D2 Methane-D2 HF298=-81.75 kJ REF=Burcat 1979 3 T12/09 C 1.00D 2.00H 2.00 0.00 0.00 0 18.0547840 -81750.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 -4.925974830D+02 3.337223240D+01 3.106495183D+00 1.194453262D-02-8.181670940D-05 2.534581781D-07-2.043661256D-10 0.000000000D+00-1.116077573D+04 5.666589340D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 -1.329573392D+05 2.351040164D+03-1.122193986D+01 4.151012140D-02-4.008756930D-05 2.235865222D-08-5.474391680D-12 0.000000000D+00-2.186003142D+04 8.530472410D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10151.501 2.429164481D+06-1.086171097D+04 1.959844309D+01-2.263648219D-03 4.454200630D-07 -4.673441670D-11 2.021550196D-15 0.000000000D+00 5.403411120D+04-1.099199953D+02 *CH2NO2 NitroMethylene Radical HF298=30.688 kcal Burcat G3B3 calc. 3 T08/07 C 1.00H 2.00N 1.00O 2.00 0.00 0 60.0321200 128398.592 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 3.110240524D+03-2.248401770D+02 1.090222421D+01-8.810628680D-02 5.863708730D-04 -1.595270879D-06 1.694128868D-09 0.000000000D+00 1.457428884D+04-1.718550599D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 -4.672883830D+04 1.110306701D+03-6.651192510D+00 5.027177340D-02-6.110786870D-05 3.897589550D-08-1.010692343D-11 0.000000000D+00 9.176166050D+03 6.346847830D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13117.542 1.521906001D+06-7.417804500D+03 1.924425043D+01-1.060076425D-03 1.711108373D-07 -1.463654980D-11 5.123133820D-16 0.000000000D+00 5.672520740D+04-9.199235300D+01 CH2N2 H2N-CN Cyanamide HF298=134.553 kJ REF=Burcat G3B3 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 134553.256 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 1.481253654D+03-1.365199306D+02 8.867402450D+00-8.383397370D-02 6.972154220D-04 -2.392566517D-06 3.122626784D-09 0.000000000D+00 1.515565387D+04-1.282869257D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 -4.793708590D+03 5.022927850D+01 2.362304780D+00 1.644273863D-02-1.648800355D-05 1.011750460D-08-2.655670703D-12 0.000000000D+00 1.457246137D+04 1.155437006D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11864.020 2.273810595D+06-8.346889080D+03 1.664575046D+01-8.430235790D-04 9.929609510D-08 -4.627280880D-12-7.915888560D-18 0.000000000D+00 6.568604030D+04-8.266775280D+01 CH2N2 Carbodiimide H=C=NH HF298=35.009+/-2. kcal Burcat G3B3 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 146477.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 2.925306926D+03-2.095361843D+02 9.899036450D+00-8.131996010D-02 5.492319080D-04 -1.573170958D-06 1.810680710D-09 0.000000000D+00 1.689455796D+04-1.813570437D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 4.731482020D+04-3.237712260D+02 1.234878884D+00 2.722123407D-02-3.774501170D-05 2.761917150D-08-7.999378350D-12 0.000000000D+00 1.832511792D+04 1.424344373D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11531.779 1.878948659D+06-7.131977540D+03 1.578028704D+01-4.992590080D-04 2.254610239D-08 4.323269070D-12-4.304998580D-16 0.000000000D+00 5.921574980D+04-7.608313900D+01 CH2N2 Diazomethane H2C=N=N HF298=64.155+/-2 kcal Burcat G3B3 3 T09/09 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 268424.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 1.009235582D+03-1.122186681D+02 8.493347720D+00-8.355329680D-02 7.322578920D-04 -2.609562057D-06 3.506222700D-09 0.000000000D+00 3.115667564D+04-1.107827825D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 -2.667997863D+04 3.563316430D+02 8.858552900D-01 1.990665741D-02-2.008893054D-05 1.217613156D-08-3.184944860D-12 0.000000000D+00 2.917016572D+04 1.999267419D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11968.771 2.143010839D+06-8.433848170D+03 1.742307131D+01-1.312214343D-03 2.241418173D-07 -2.051990949D-11 7.789853280D-16 0.000000000D+00 8.177348140D+04-8.761624640D+01 CH2N2 3H-diazirine cyc(-CH2-N=N-) Burcat G3B3 HF298=75.37 kcal 3 T01/07 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 315364.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 -7.946664810D+02 5.795054900D+01 2.305387176D+00 2.519871052D-02-1.971335415D-04 7.347598830D-07-8.751812380D-10 0.000000000D+00 3.649394920D+04 1.212388974D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 -1.350569876D+05 2.745991497D+03-1.659363595D+01 6.644962380D-02-8.091385550D-05 5.200465470D-08-1.365114800D-11 0.000000000D+00 2.444337492D+04 1.149203301D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10420.351 1.589086089D+06-7.737403180D+03 1.707698291D+01-1.209966634D-03 2.058716316D-07 -1.869892476D-11 7.016447200D-16 0.000000000D+00 8.197897870D+04-8.626150590D+01 CH2N2 1H-diazirine cyc(-CH=N-NH-) Burcat G3B3 calc HF298=95.14 kcal 3 T01/07 C 1.00H 2.00N 2.00 0.00 0.00 0 42.0400600 398061.576 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 9.948558960D+02-6.800363090D+01 5.791868150D+00-2.229820201D-02 1.249052395D-04 -2.254542040D-07 1.840920604D-10 0.000000000D+00 4.678797220D+04-8.720678690D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 -7.671583070D+04 1.694344225D+03-1.016517376D+01 5.170457400D-02-6.344705160D-05 4.125113410D-08-1.093073188D-11 0.000000000D+00 3.918136550D+04 7.984704560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.355 1.650780265D+06-7.473430830D+03 1.675040246D+01-1.050843446D-03 1.669603030D-07 -1.396308850D-11 4.735850660D-16 0.000000000D+00 9.062510320D+04-8.241255260D+01 CH2N2O H2C=N-N=O HF298=54.873 kcal Burcat G3B3 calc. 3 T05/08 C 1.00H 2.00N 2.00O 1.00 0.00 0 58.0394600 229588.632 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 7.111604790D+02-9.574113670D+01 7.794316400D+00-4.431545040D-02 3.456852000D-04 -1.001977750D-06 1.138985122D-09 0.000000000D+00 2.619748876D+04-7.162857660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 -4.438211280D+04 8.766582410D+02-2.976731922D+00 3.541837250D-02-3.566779040D-05 1.970665875D-08-4.600484400D-12 0.000000000D+00 2.206093211D+04 4.361714340D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13896.500 1.826167427D+06-8.782593450D+03 2.102884573D+01-1.638846008D-03 3.086139893D-07 -3.119441553D-11 1.307372721D-15 0.000000000D+00 7.720023020D+04-1.064336365D+02 CH2N2O2 H2C=N-NO2 HF298=30.897 kcal Burcat G3B3 calc 3 T05/08 C 1.00H 2.00N 2.00O 2.00 0.00 0 74.0388600 129273.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 3.417792160D+03-2.862142815D+02 1.277017188D+01-1.107480568D-01 8.017525180D-04 -2.370364891D-06 2.709424254D-09 0.000000000D+00 1.463230801D+04-2.547188529D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 -1.581800845D+04 4.007352660D+02-1.067846374D+00 3.772945890D-02-3.820874990D-05 2.086206453D-08-4.764831290D-12 0.000000000D+00 1.215161966D+04 3.285342000D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14835.218 1.596120428D+06-8.600206720D+03 2.304472708D+01-1.288923381D-03 2.010027941D-07 -1.846007463D-11 7.530054600D-16 0.000000000D+00 6.280024370D+04-1.163230246D+02 CH2(NO2)2 DiNitroMethane HF298=-12.529 kcal REF=Burcat G3B3 calc 3 T08/07 C 1.00H 2.00N 2.00O 4.00 0.00 0 106.0376600 -52421.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 2.709133217D+03-1.573225300D+02 8.914913860D+00-5.005454950D-02 4.233038730D-04 -1.156912704D-06 1.230072503D-09 0.000000000D+00-7.866403520D+03-4.508261850D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 -1.332340985D+05 2.495057435D+03-1.470097659D+01 8.325040030D-02-9.163191380D-05 5.273350430D-08-1.252545988D-11 0.000000000D+00-1.957336153D+04 1.130878718D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17468.884 1.978374062D+06-1.234735476D+04 3.296374720D+01-3.820267730D-03 7.953194770D-07 -8.625241960D-11 3.811908860D-15 0.000000000D+00 6.082661510D+04-1.746236646D+02 HCHO Formaldehyde HF298=-109.164+/-0.1 kJ REF=ATcT C 2011 3 T 5/11 H 2.00C 1.00O 1.00 0.00 0.00 0 30.0259800 -109164.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 -4.190299770D+02 2.787358581D+01 3.267402590D+00 9.658574610D-03-6.639260480D-05 2.183690070D-07-2.447392693D-10 0.000000000D+00-1.442485477D+04 6.402858750D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 -1.099460213D+05 1.763495895D+03-6.263955420D+00 2.465034196D-02-1.924399785D-05 8.100609200D-09-1.445096735D-12 0.000000000D+00-2.261912438D+04 6.073411500D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10019.717 1.739518263D+06-7.720653810D+03 1.482367802D+01-1.697978061D-03 3.418727910D-07 -3.659687670D-11 1.610718721D-15 0.000000000D+00 3.204738810D+04-7.458740390D+01 CH2O+ Formaldehyde cation ATcT A 948.386+/-0.27 kJ 2 T 1/11 H 2.00C 1.00O 1.00E -1.00 0.00 0 30.0254314 948386.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10236.723 -3.572592490D+04 8.616630440D+02-3.172826370D+00 2.387689008D-02-2.476985416D-05 1.503333036D-08-3.986695390D-12 0.000000000D+00 1.091104727D+05 4.175024830D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10236.723 1.307618202D+06-6.321922750D+03 1.396348988D+01-1.393378996D-03 2.794281657D-07 -2.975502837D-11 1.302146628D-15 0.000000000D+00 1.501934989D+05-6.636548750D+01 CH2O Hydroxymethylene CH**-OH Biradical HF298=30.014+/-2 kcal Burcat G3B3 calc 3 T 9/09 C 1.00H 2.00O 1.00 0.00 0.00 0 30.0259800 125578.158 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 -4.789814200D+02 3.243617760D+01 3.128760036D+00 1.178067806D-02-8.318441350D-05 2.795580177D-07-3.081857968D-10 0.000000000D+00 1.378719488D+04 7.707284560D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 -1.364692223D+05 2.322781628D+03-1.068903996D+01 4.058044250D-02-4.449152570D-05 2.650449432D-08-6.567951280D-12 0.000000000D+00 3.138568145D+03 8.469057510D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10074.809 1.603292284D+06-6.804808900D+03 1.366596821D+01-1.122032171D-03 1.984302154D-07 -1.886261933D-11 7.452552620D-16 0.000000000D+00 5.484616840D+04-6.524912940D+01 CH2O+ CH**-OH Biradical Cation ATcT C 2011 HF298=974.79+/-1.48 kJ 2 T 9/11 C 1.00H 2.00O 1.00E -1.00 0.00 0 30.0254314 974790.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10186.208 6.793860320D+04-1.910492646D+02 8.544053410D-01 1.632945078D-02-1.783515508D-05 1.126528235D-08-2.973421134D-12 0.000000000D+00 1.177121899D+05 1.830772883D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10186.208 1.846300401D+06-7.032589660D+03 1.357498083D+01-1.026077888D-03 1.692170264D-07 -1.492349582D-11 5.443725340D-16 0.000000000D+00 1.589312283D+05-6.414533330D+01 CH2O- CH**-OH Biradical anion ATcT C 2011 HF298=139.19+/-1.71 kJ 2 T 9/11 C 1.00H 2.00O 1.00E 1.00 0.00 0 30.0265286 139190.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10805.921 1.094038729D+05-1.088206718D+03 6.461268030D+00 5.115125640D-03-5.199665200D-06 3.562395620D-09-1.032944135D-12 0.000000000D+00 2.119332728D+04-1.268568355D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10805.921 1.377762453D+06-5.320377560D+03 1.237677727D+01-5.781609130D-04 7.606031100D-08 -4.778501220D-12 9.407289490D-17 0.000000000D+00 4.755423110D+04-5.316034300D+01 CH2O2- CH2OO- structure not clear CAS # 93207-29-5 HF298=45.03+/-2.4 kJ ATcT C 2 T09/11 C 1.00H 2.00O 2.00E 1.00 0.00 0 46.0259286 45030.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 -3.489832080D+04 1.314807554D+03-7.823992170D+00 4.029791080D-02-3.959588640D-05 2.077044823D-08-4.605305010D-12 0.000000000D+00-1.339897181D+03 6.907535880D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 9.965960850D+05-6.873431210D+03 1.757260738D+01-1.687829167D-03 3.521068400D-07 -3.870260940D-11 1.737317595D-15 0.000000000D+00 4.281509870D+04-8.623426100D+01 CH2O2 cyc(-CH2-O-O-) Dioxirane HF298=1.61+/-1.14 kJ REF=ATcT C 2011 3 T09/11 C 1.00H 2.00O 2.00 0.00 0.00 0 46.0253800 1610.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10450.136 -6.826545910D+02 5.109575730D+01 2.460481189D+00 2.368261352D-02-1.924784273D-04 7.488504360D-07-9.382682660D-10 0.000000000D+00-1.222464410D+03 1.181474248D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10450.136 -1.589120603D+05 3.108223654D+03-1.870313702D+01 7.236585750D-02-8.859385060D-05 5.688372250D-08-1.488344604D-11 0.000000000D+00-1.501152198D+04 1.269156306D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10450.136 1.445661597D+06-7.410966950D+03 1.701535854D+01-1.227847087D-03 2.157488050D-07 -2.028710404D-11 7.901335410D-16 0.000000000D+00 4.198135820D+04-8.510005040D+01 CH2O2+ CH2(OO) cyclo Dioxirane Cation ATcT C 2001 HF298=1049.93+/-2.13 kJ 2 T10/11 C 1.00H 2.00O 2.00E -1.00 0.00 0 46.0248314 1049930.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10567.339 8.245159470D+04 2.651302270D+02-5.410089910D+00 4.150874590D-02-4.937085160D-05 3.076255752D-08-7.788851090D-12 0.000000000D+00 1.251899304D+05 5.138683060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10567.339 1.600453215D+06-7.523117650D+03 1.697827171D+01-1.195622561D-03 2.077785554D-07 -1.942619925D-11 7.555843600D-16 0.000000000D+00 1.690824296D+05-8.406742670D+01 CH2O2- CH2(OO) cyclo Dioxirane Anion ATcT C 2001 HF298=-184.12+/-3.8 kJ 2 T10/11 C 1.00H 2.00O 2.00E 1.00 0.00 0 46.0259286 -184120.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 -3.489789460D+04 1.314802676D+03-7.823969870D+00 4.029785840D-02-3.959581960D-05 2.077040440D-08-4.605293390D-12 0.000000000D+00-2.890012589D+04 6.838208360D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10694.924 9.965967500D+05-6.873432620D+03 1.757260868D+01-1.687829757D-03 3.521069830D-07 -3.870262690D-11 1.737318445D-15 0.000000000D+00 1.525485495D+04-8.692741770D+01 CH2=S HF298=27.474 kcal REF=Burcat G3B3 3 T11/08 C 1.00H 2.00S 1.00 0.00 0.00 0 46.0925800 114951.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 -3.959325960D+02 2.861202004D+01 3.176117980D+00 1.193510482D-02-8.921576950D-05 3.045518807D-07-2.804787422D-10 0.000000000D+00 1.250722166D+04 8.091172440D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 -8.031624830D+04 1.719094908D+03-9.304722310D+00 4.399487490D-02-5.643065050D-05 3.846712670D-08-1.063311637D-11 0.000000000D+00 5.007614700D+03 7.520600050D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10209.004 3.266776720D+06-1.184140334D+04 2.003300942D+01-4.810452040D-03 1.214672678D-06 -1.358301521D-10 5.517750620D-15 0.000000000D+00 8.540014740D+04-1.091481634D+02 CH3 METHYL RADICAL IUPAC Task Group on Selected Radicals 3 IU1/03 C 1.00H 3.00 0.00 0.00 0.00 0 15.03452 146700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 0.118053714D+04-0.803021345D+02 0.612539341D+01-0.272411169D-01 0.168957527D-03 -0.436387090D-06 0.428176848D-09 0.000000000D+00 0.166563130D+05-0.821195667D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 -0.318321530D+05 0.553269109D+03-0.456705168D-01 0.143269736D-01-0.153738893D-04 0.109219654D-07-0.326622436D-11 0.000000000D+00 0.138774782D+05 0.215922594D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10366.288 0.268335802D+07-0.913670211D+04 0.146793592D+02-0.134271770D-02 0.219685901D-06 -0.190704534D-10 0.678982878D-15 0.000000000D+00 0.735224540D+05-0.777538285D+02 CH3+ Methyl Carbonium Ion from B. Ruscic's ACTIVE TABLES generator. 2 A12/04 C 1.00H 3.00E -1.00 0.00 0.00 0 15.0339714 1101792.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.120 -1.096212283D+05 1.771929293D+03-6.494275280D+00 2.678749965D-02-2.733825873D-05 1.666307139D-08-4.352146430D-12 0.000000000D+00 1.230072586D+05 5.788806850D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9983.120 2.752075802D+06-9.813865190D+03 1.542358895D+01-1.726893292D-03 3.263184180D-07 -3.466245960D-11 1.636427640D-15 0.000000000D+00 1.923222721D+05-8.451054990D+01 CH3- anion HF298=138.18+/-1.11 kJ REF=ATcT A 2 T08/11 C 1.00H 3.00E 1.00 0.00 0.00 0 15.0350686 138180.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9999.296 -3.711908060D+04 6.790383500D+02-5.825752480D-03 7.855489840D-03 9.983561740D-07 -3.461082310D-09 1.117583258D-12 0.000000000D+00 1.227583169D+04 2.301814035D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9999.296 2.287572597D+06-9.244377850D+03 1.575793075D+01-2.017757785D-03 4.042499660D-07 -4.306398900D-11 1.886795282D-15 0.000000000D+00 7.188859140D+04-8.532521680D+01 CH3Br MethylBromide W2 Calc Martin et al JPC A 2004 3 T09/04 C 1.00BR 1.00H 3.00 0.00 0.00 0 94.9385200 -36442.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 7.124005790D+02-4.648667140D+01 5.146920890D+00-1.284841989D-02 5.740089260D-05 -2.152286002D-08-8.103237320D-11 0.000000000D+00-5.506276260D+03 1.731821173D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 -9.402690700D+04 1.840000831D+03-9.864886040D+00 4.659450820D-02-5.552085960D-05 3.623088000D-08-9.715710870D-12 0.000000000D+00-1.388822056D+04 7.970464750D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10607.104 2.527864778D+06-9.944079610D+03 1.816202878D+01-1.505576662D-03 2.511635912D-07 -2.231185942D-11 8.165689540D-16 0.000000000D+00 5.468766070D+04-9.450221720D+01 CH3Br+ Methyl Bromide cation HF298=987.41+/-0.2 kJ ATcT C 2011 2 T 7/11 C 1.00H 3.00BR 1.00E -1.00 0.00 0 94.9379714 987410.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11508.389 -5.567873510D+04 1.005038219D+03-4.006340860D+00 3.389573410D-02-4.138727250D-05 2.815472150D-08-7.837394850D-12 0.000000000D+00 1.128460460D+05 4.752075330D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11508.389 2.463807726D+06-9.366609110D+03 1.788155358D+01-1.428393460D-03 2.389465759D-07 -2.127901051D-11 7.805764800D-16 0.000000000D+00 1.743854621D+05-9.084389480D+01 CH3F FC-41 HF298=-236.577+/-0.3 kJ REF=ATcT C 2011 3 T05/11 C 1.00H 3.00F 1.00 0.00 0.00 0 34.0329232 -236577.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.243 -6.632687380D+02 4.450875850D+01 2.818725234D+00 1.571752991D-02-1.085015546D-04 3.521437770D-07-3.613281700D-10 0.000000000D+00-2.981646631D+04 8.619507270D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.243 -2.040891937D+05 3.460999470D+03-1.776032365D+01 5.964625050D-02-6.499222400D-05 3.883532130D-08-9.707073900D-12 0.000000000D+00-4.571121790D+04 1.232323789D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10135.243 2.505465249D+06-1.071965768D+04 1.915921154D+01-2.006651230D-03 3.768418920D-07 -3.793106890D-11 1.581842178D-15 0.000000000D+00 3.484865480D+04-1.051256595D+02 CH3F+ cation HF298=979.400+/-0.64 kJ REF=ATcT C 2011 2 T06/11 C 1.00H 3.00F 1.00E -1.00 0.00 0 34.0323746 979400.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10563.420 -7.759790800D+04 1.696107925D+03-9.588835930D+00 4.603643110D-02-5.236015840D-05 3.284248840D-08-8.642702930D-12 0.000000000D+00 1.090845820D+05 7.586698190D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10563.420 1.687018213D+06-8.341216580D+03 1.791501620D+01-1.638161237D-03 3.138592533D-07 -3.214428000D-11 1.360685869D-15 0.000000000D+00 1.654498631D+05-9.314313580D+01 CH3OD Methyl Alcohol-D Shimanouchi + Chem3D 3 T06/02 C 1.00H 3.00O 1.00D 1.00 0.00 0 33.0480220 -205330.898 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 7.247064450D+02-3.840928680D+01 4.703803270D+00 6.839658370D-03-8.971789990D-05 3.878976990D-07-4.561621750D-10 0.000000000D+00-2.593885066D+04 1.695623538D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 -1.740781520D+05 3.138588561D+03-1.646310427D+01 6.081391930D-02-6.676501900D-05 4.118857980D-08-1.072761435D-11 0.000000000D+00-4.044274340D+04 1.170370449D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11543.358 3.089361369D+06-1.317219944D+04 2.320585313D+01-2.549578652D-03 4.851366390D-07 -4.938015130D-11 2.078974116D-15 0.000000000D+00 5.325125240D+04-1.308634898D+02 CH3Hg MethylMercury Lee & Wright Chem Phys Letters 376 (2003), 418 3 T04/04 C 1.00H 3.00HG 1.00 0.00 0.00 0 215.6245200 188280.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 -1.014342331D+03 5.277425610D+01 3.178281980D+00 1.014480507D-03 6.022415200D-05 -2.456020304D-07 4.106090150D-10 0.000000000D+00 2.111287869D+04 1.180177802D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 -6.860300460D+04 1.377033795D+03-6.968484820D+00 4.161009330D-02-5.168087500D-05 3.497842600D-08-9.628150450D-12 0.000000000D+00 1.518910558D+04 6.487786650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.812 2.505710857D+06-9.484348670D+03 1.771141174D+01-1.299301724D-03 2.017791022D-07 -1.634064817D-11 5.291869310D-16 0.000000000D+00 7.909473020D+04-8.895322450D+01 CH3I Iodomethane Kudchadker,1975. HF298=14.3 kJ Cox & Pilcher 1970 3 g 8/99 C 1.00H 3.00I 1.00 0.00 0.00 0 141.9389900 14300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 1.071687474D+03-7.629765540D+01 6.119933840D+00-2.844827019D-02 1.814316492D-04 -4.549086430D-07 4.988246710D-10 0.000000000D+00 6.616538410D+02-1.131022842D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 -6.116595620D+04 1.318813654D+03-6.973503070D+00 4.051161750D-02-4.868310180D-05 3.244271650D-08-8.910905000D-12 0.000000000D+00-5.350593360D+03 6.415355540D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10815.834 2.383399561D+06-9.638349380D+03 1.825800252D+01-1.619118104D-03 2.866429035D-07 -2.717331219D-11 1.067633129D-15 0.000000000D+00 5.862906480D+04-9.363322410D+01 CH3I+ Iodomethane cation HF298=935.4+/-0.17 kJ ATcT C 2011 2 T 8/11 C 1.00H 3.00I 1.00E -1.00 0.00 0 141.9384414 935400.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10951.600 1.299963000D+05-9.676367380D+02 4.033158590D+00 1.407103371D-02-1.421979377D-05 9.245595180D-09-2.602946155D-12 0.000000000D+00 1.167320229D+05 2.169322244D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10951.600 2.496115189D+06-9.853438080D+03 1.850156678D+01-1.743973156D-03 3.192409820D-07 -3.138563658D-11 1.281048799D-15 0.000000000D+00 1.708702330D+05-9.449088310D+01 CH3N Methyl-N RADICAL Triplet HF298=76.47 kcal Melius G2 calc 3 T12/04 C 1.00H 3.00N 1.00 0.00 0.00 0 29.0412600 319950.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 -6.408861400D+02 4.713757210D+01 2.608260728D+00 2.091954397D-02-1.657033043D-04 6.275933730D-07-7.708279530D-10 0.000000000D+00 3.709076420D+04 9.667243310D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 -1.148157065D+05 2.260844893D+03-1.249858865D+01 5.180700760D-02-6.050384790D-05 3.890569250D-08-1.038186238D-11 0.000000000D+00 2.710086139D+04 9.233365060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10330.064 2.364286817D+06-1.005456256D+04 1.867432590D+01-1.810833645D-03 3.326085610D-07 -3.272945490D-11 1.334767277D-15 0.000000000D+00 9.766693810D+04-1.004937829D+02 CH2NH MethaneImine HF298=88.701+/-1 kJ REF=ATcT C 2011 3 T 8/11 C 1.00H 3.00N 1.00 0.00 0.00 0 29.0412600 371124.984 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 -6.603426560D+02 4.483846260D+01 2.793910990D+00 1.627698434D-02-1.137912521D-04 3.708623480D-07-3.660227130D-10 0.000000000D+00 4.326749020D+04 8.529917960D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 -1.810424261D+05 3.186778550D+03-1.684039008D+01 5.947849390D-02-6.731650330D-05 4.165763400D-08-1.071110819D-11 0.000000000D+00 2.876642336D+04 1.171795584D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10175.830 2.523494975D+06-1.052678545D+04 1.878485273D+01-1.801130430D-03 3.233309750D-07 -3.114560988D-11 1.245244861D-15 0.000000000D+00 1.069485870D+05-1.025943173D+02 CH2NH+ MethaneImine cation HF298=1055.02+/-2.06. kJ REF=ATcT C 2011 2 T 9/11 C 1.00H 3.00N 1.00E -1.00 0.00 0 29.0407114 1055020.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10925.078 1.323653369D+05-1.178284146D+03 5.593506060D+00 1.018864338D-02-1.010294425D-05 6.980885030D-09-2.066116549D-12 0.000000000D+00 1.320022422D+05-9.392376540D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10925.078 2.682254871D+06-9.946089030D+03 1.803303513D+01-1.436680330D-03 2.353887891D-07 -2.059909275D-11 7.445744820D-16 0.000000000D+00 1.863820028D+05-9.454118930D+01 CHNH2+ cation HF298=1039.34+/-2.47. kJ REF=ATcT C 2011 2 T 2/12 C 1.00H 3.00N 1.00E -1.00 0.00 0 29.0407114 1039340.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10398.795 9.237486060D+04-3.102313515D+02-1.215406178D-01 2.313061917D-02-2.556765657D-05 1.636168480D-08-4.344862260D-12 0.000000000D+00 1.262843172D+05 2.231338680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10398.795 2.853622459D+06-1.050539724D+04 1.805959634D+01-1.357187036D-03 2.054805614D-07 -1.623988105D-11 5.128681500D-16 0.000000000D+00 1.881684023D+05-9.611779800D+01 CHNH2- anion HF298=343.96+/-2.45. kJ REF=ATcT C 2011 2 T 2/12 C 1.00H 3.00N 1.00E 1.00 0.00 0 29.0418086 343960.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10995.853 1.492921132D+05-1.445189028D+03 7.160813590D+00 5.837564890D-03-2.955401621D-06 1.577499699D-09-5.495945730D-13 0.000000000D+00 4.773227100D+04-1.766696167D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10995.853 2.342588480D+06-9.418925330D+03 1.823000680D+01-1.652010171D-03 3.017447084D-07 -2.962794866D-11 1.208522911D-15 0.000000000D+00 9.688768660D+04-9.474831730D+01 CH3NO Nitroso-Methyl HF298=16.912+/-2. kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 70759.808 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 7.423337480D+02-2.055414088D+01 2.972288494D+00 4.216528360D-02-3.282474390D-04 1.227293258D-06-1.650229353D-09 0.000000000D+00 7.114503430D+03 8.847309660D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 -1.609169312D+05 2.768352960D+03-1.326859063D+01 5.435596560D-02-5.773437570D-05 3.380463840D-08-8.307312050D-12 0.000000000D+00-5.815001370D+03 1.014979061D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12513.936 2.682429387D+06-1.140220417D+04 2.185749936D+01-2.013627117D-03 3.683882800D-07 -3.620119560D-11 1.477100334D-15 0.000000000D+00 7.540465620D+04-1.173721181D+02 CH3NO O=CH-NH2 Formamide HF298=-45.235 kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 -189597.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 1.523690776D+03-1.027715143D+02 6.663719880D+00-3.248113390D-02 1.771402223D-04 -2.995991542D-07 1.506738912D-10 0.000000000D+00-2.380207206D+04-4.355827890D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 -1.056988650D+05 2.085290775D+03-1.218169265D+01 5.626677280D-02-6.314439230D-05 3.839436910D-08-9.626084980D-12 0.000000000D+00-3.342128810D+04 9.131209300D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11073.470 2.436105227D+06-9.807698960D+03 1.895007994D+01 4.209331460D-04-3.703145980D-07 6.299467130D-11-3.535530950D-15 0.000000000D+00 3.479916700D+04-9.953037290D+01 CH3NO C2H=NOH Formaldehyde-Oxime HF298=18.648+/-8 kJ Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 18648.088 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 8.409074790D+02-5.869615960D+01 5.572875820D+00-1.961820013D-02 1.044266312D-04 -1.248640253D-07 3.370956760D-11 0.000000000D+00 1.099364723D+03 7.896799110D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 -1.376986829D+05 2.730410895D+03-1.688626739D+01 7.148186660D-02-8.561433910D-05 5.455991740D-08-1.420817174D-11 0.000000000D+00-1.126300719D+04 1.171206481D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11071.962 1.707023817D+06-8.100485620D+03 1.796884838D+01 6.731063570D-04-3.778971680D-07 5.820442650D-11-3.082207994D-15 0.000000000D+00 4.832042530D+04-9.075199260D+01 CH3NO HOCH=NH Forimidic acid HF298=-29.048+/-2 kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 -121536.832 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 2.960040191D+02-1.631982682D+01 4.269042890D+00 1.761917453D-04-4.472515250D-05 3.655411510D-07-5.953323770D-10 0.000000000D+00-1.585415737D+04 6.480093190D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 -1.880994615D+05 3.481570420D+03-2.063549256D+01 7.771486710D-02-9.064881340D-05 5.608361950D-08-1.418083274D-11 0.000000000D+00-3.168988130D+04 1.395702314D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10760.192 1.851047452D+06-8.384476330D+03 1.760780459D+01 9.412379210D-04-4.532312280D-07 6.800939520D-11-3.572934320D-15 0.000000000D+00 3.356378660D+04-8.864818650D+01 CH3NO CH2=NH=O HF298=15.875+/-2 kcal REF=Burcat G3B3 3 T12/09 C 1.00H 3.00N 1.00O 1.00 0.00 0 45.0406600 66421.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 -7.035966030D+01 1.290059513D+01 3.347030270D+00 1.467109253D-02-1.614728600D-04 8.066384870D-07-1.212437231D-09 0.000000000D+00 6.663681550D+03 9.273459280D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 -1.539631575D+05 2.995297754D+03-1.817562808D+01 7.203202460D-02-8.392873100D-05 5.233693940D-08-1.340391050D-11 0.000000000D+00-6.731957930D+03 1.248044481D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10749.573 1.979031674D+06-9.546702600D+03 1.994966833D+01-7.872685070D-04 1.225266712D-07 -1.617165735D-11 9.450932190D-16 0.000000000D+00 6.271267700D+04-1.051377850D+02 CH3ONO Methyl Nitrite Melius D30G 1987 HF298=-65.44 kJ Webbook 3 A 5/05 C 1.00H 3.00O 2.00N 1.00 0.00 0 61.0400600 -65440.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 -3.801988110D+03 2.672216436D+02-3.708653760D+00 1.278109805D-01-7.535889450D-04 2.269145168D-06-2.644279279D-09 0.000000000D+00-1.056725008D+04 3.897530560D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 -1.854715404D+05 3.035414985D+03-1.322914698D+01 5.861069940D-02-6.055899770D-05 3.446379420D-08-8.295133910D-12 0.000000000D+00-2.397717073D+04 1.058722114D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15345.406 2.463159163D+06-1.152030048D+04 2.475345057D+01-2.248440888D-03 4.387795920D-07 -4.763527040D-11 2.145761137D-15 0.000000000D+00 5.830156190D+04-1.299439359D+02 CH3NO2 NITRO-METHANE Burcat JPCRD 28 (1999) 63-130. 3 T05/98 C 1.00H 3.00N 1.00O 2.00 0.00 0 61.0400600 -80751.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 2.290488249D+03-1.657608910D+02 9.197720250D+00-6.464094630D-02 4.266766850D-04 -1.124264165D-06 1.182266851D-09 0.000000000D+00-1.073560287D+04-1.196579859D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 -1.595508134D+05 2.883595876D+03-1.646692481D+01 7.153452360D-02-7.910251810D-05 4.700425000D-08-1.159527814D-11 0.000000000D+00-2.433520533D+04 1.174720561D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12867.652 2.379555215D+06-1.174112180D+04 2.532446635D+01-2.251056592D-03 4.280136970D-07 -4.359774950D-11 1.838497622D-15 0.000000000D+00 5.726163170D+04-1.377641604D+02 CH3N2* Methyl Diazine Radical CH3-N=N* Burcat G3B3 calc 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 236216.088 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 1.344117811D+03-1.201496233D+02 8.141435870D+00-6.863713480D-02 5.464027640D-04 -1.793017367D-06 2.299157722D-09 0.000000000D+00 2.736195737D+04-8.213353390D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 -8.172011190D+04 1.405871778D+03-6.338521770D+00 3.873445470D-02-3.805245280D-05 2.168327837D-08-5.378535060D-12 0.000000000D+00 2.059000758D+04 6.139526100D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11670.857 3.637475820D+06-1.508396735D+04 2.701218317D+01-4.424729710D-03 9.281714940D-07 -1.012492071D-10 4.490880240D-15 0.000000000D+00 1.178218493D+05-1.540288633D+02 CH3N2 C*H2-N=NH radical Burcat G3B3 calc HF298=79.46 kcal 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 332448.088 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 -1.469223743D+01-1.208445399D+01 4.741171630D+00-1.578519361D-02 1.375114064D-04 -4.122032370D-07 5.947076010D-10 0.000000000D+00 3.866581310D+04 5.736199770D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 -1.622416648D+05 3.069331730D+03-1.840570014D+01 7.473194500D-02-8.969946650D-05 5.728784990D-08-1.495261049D-11 0.000000000D+00 2.480450640D+04 1.271875938D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11164.863 2.096502543D+06-9.791088170D+03 2.055932547D+01-1.213497342D-03 2.486342670D-07 -3.249618530D-11 1.727275715D-15 0.000000000D+00 9.626409830D+04-1.073647258D+02 CH3N2 Diaziridine C radical cyc(-CH*-NH-NH-) HF298=110.24 kcal Burcat G3B3 cal 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 461256.712 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 -3.697241230D+02 3.357177450D+01 2.795350547D+00 2.167770107D-02-2.022829939D-04 8.819200910D-07-1.163037989D-09 0.000000000D+00 5.408089960D+04 1.093344824D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 -1.861450909D+05 3.858820180D+03-2.578964890D+01 1.003507198D-01-1.295814195D-04 8.651978050D-08-2.323964389D-11 0.000000000D+00 3.707952440D+04 1.636664101D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10782.012 2.121874558D+06-9.598302320D+03 2.031523990D+01-1.024336627D-03 1.240376973D-07 -6.055635490D-12 5.540465910D-18 0.000000000D+00 1.106770692D+05-1.075636307D+02 CH3N2 Diaziridine N radical cyc(-CH2-NH-N*-) HF298=91.58 kcal Burcat G3B3 calc 3 T01/07 C 1.00H 3.00N 2.00 0.00 0.00 0 43.0480000 383158.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 -6.674442450D+02 5.226152900D+01 2.353224976D+00 2.642910358D-02-2.228422301D-04 8.879025100D-07-1.084703799D-09 0.000000000D+00 4.463625320D+04 1.343926209D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 -1.878336096D+05 3.899190360D+03-2.592091792D+01 9.960702570D-02-1.276661751D-04 8.503624360D-08-2.285605982D-11 0.000000000D+00 2.750882812D+04 1.653168436D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10695.088 2.135437562D+06-9.910780070D+03 2.077720214D+01-1.260598561D-03 1.832184519D-07 -1.336776476D-11 3.614257360D-16 0.000000000D+00 1.030383416D+05-1.103319840D+02 CH3N2O3 radical H2C(OH)-N*-NO2 HF298=9.731 kcal Burcat G3B3 Radical (from RDX) 3 T05/08 C 1.00H 3.00N 2.00O 3.00 0.00 0 91.0462000 40714.504 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 3.359711290D+03-2.015494428D+02 8.176657420D+00-1.643816812D-02 1.585427232D-04 -2.405450173D-07 3.123817686D-12 0.000000000D+00 3.416666060D+03-6.026823180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 -1.278279134D+05 2.358150592D+03-1.305509654D+01 8.083693900D-02-9.393242780D-05 5.759205530D-08-1.448090900D-11 0.000000000D+00-7.945387620D+03 1.024308937D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17990.784 2.605103268D+06-1.278788243D+04 3.152480337D+01-2.567030672D-03 4.573292950D-07 -4.311624220D-11 1.677074853D-15 0.000000000D+00 7.658374130D+04-1.674955442D+02 CH3N3 MethylAzyde Burcat G3B3 calc HF298=71.054 kcal HF0=74.004 kcal 3 T11/04 C 1.00H 3.00N 3.00 0.00 0.00 0 57.0547400 297289.936 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 1.516652957D+03-4.039630460D+01 2.883357281D+00 4.072000060D-02-2.392920728D-04 9.009221320D-07-1.310772981D-09 0.000000000D+00 3.426164720D+04 1.014788763D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 -1.253988841D+05 1.956105683D+03-7.562149490D+00 4.404050130D-02-4.146917750D-05 2.214744522D-08-5.106234540D-12 0.000000000D+00 2.481207919D+04 7.108813770D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14117.863 3.084116055D+06-1.326984576D+04 2.614117730D+01-2.501041740D-03 4.725655370D-07 -4.789065320D-11 2.011068066D-15 0.000000000D+00 1.133127891D+05-1.436553344D+02 CH3O METHOXY RADICAL IUPAC Task Group on Selected Radicals B. Ruscic 3 IU1/03 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 21000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 1.910973764D+00-6.962182440D+00 4.553523240D+00-5.828177080D-03 8.757814120D-06 1.256226091D-07-2.238275504D-10 0.000000000D+00 1.247602290D+03 2.893765703D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 -1.057519107D+05 2.138493348D+03-1.215543272D+01 5.340655230D-02-6.333812720D-05 4.083929500D-08-1.090121013D-11 0.000000000D+00-8.278832600D+03 9.056436340D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10718.970 1.845883070D+06-8.746400530D+03 1.824227899D+01-1.764629503D-03 3.401801800D-07 -3.497799390D-11 1.484461558D-15 0.000000000D+00 5.286279160D+04-9.509355440D+01 CH3O- Methoxy Radical anion HF298=-136.44+/-0.36 kJ REF=ATcT C 3 T06/11 C 1.00H 3.00O 1.00E 1.00 0.00 0 31.0344686 -136440.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 -8.387756150D+02 5.581081840D+01 2.530317508D+00 1.949031244D-02-1.360189570D-04 4.645598820D-07-5.793803820D-10 0.000000000D+00-1.780159568D+04 9.533430300D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 -1.899557518D+05 2.923532236D+03-1.205718514D+01 3.459000130D-02-1.733577458D-05 -5.802840050D-10 2.292257481D-12 0.000000000D+00-3.149343146D+04 9.441139710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10066.390 1.668933416D+06-9.673056930D+03 1.973214222D+01-2.581575216D-03 5.560418720D-07 -6.277604150D-11 2.882212029D-15 0.000000000D+00 3.854063310D+04-1.082231319D+02 CH2OH HYDROXYMETHYL RADICAL IUPAC Task Group on Selected Radicals B. Ruscic 2 IU2/03 C 1.00H 3.00O 1.00 0.00 0.00 0 31.0339200 -17000.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 -1.560076238D+05 2.685446279D+03-1.342022420D+01 5.757139470D-02-7.284449990D-05 4.836648860D-08-1.293492601D-11 0.000000000D+00-1.587198632E+04 9.963033700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11781.000 2.250349506D+06-8.173186060D+03 1.599639179D+01-8.704133720D-04 6.069183950D-08 4.408349460D-12-5.702309500D-16 0.000000000D+00 4.654935208D+04-7.835158450D+01 CH3O2 Methyl Peroxy Rad HF298=2.854 kcal Burcat G3B3 3 T04/10 C 1.00H 3.00O 2.00 0.00 0.00 0 47.0333200 11941.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 2.392287190D+03-1.680575528D+02 7.912698840D+00-3.364130590D-02 2.248714479D-04 -6.730518350D-07 8.749795820D-10 0.000000000D+00 4.708359800D+02-1.015337279D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 -2.067076911D+05 3.503240510D+03-1.809112246D+01 6.980889960D-02-7.930231480D-05 4.833925740D-08-1.213846797D-11 0.000000000D+00-1.631525689D+04 1.271904376D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 2.565549487D+06-1.096326104D+04 2.175087441D+01-1.706046414D-03 2.913086519D-07 -2.665127870D-11 1.010781769D-15 0.000000000D+00 6.543590250D+04-1.163034654D+02 CH3OO+ cation HF298=1008.7/-2.27 kJ REF=ATcT C 2011 2 T08/11 C 1.00H 3.00O 2.00E -1.00 0.00 0 47.0327714 1008700.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12421.947 -3.342193600D+04 1.238034115D+03-6.861173810D+00 4.353936020D-02-4.649041830D-05 2.743456372D-08-6.783684470D-12 0.000000000D+00 1.146223139D+05 6.315186490D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12421.947 2.581746934D+06-1.106156450D+04 2.214219658D+01-1.940108306D-03 3.543648950D-07 -3.479541940D-11 1.419371133D-15 0.000000000D+00 1.858318552D+05-1.186710802D+02 CH3O2 Methyl Peroxy Rad anion HF298=-106.6+/-1. kJ REF=ATcT C 2011 3 T04/10 C 1.00H 3.00O 2.00 0.00 0.00 0 47.0333200 11941.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 2.392287190D+03-1.680575528D+02 7.912698840D+00-3.364130590D-02 2.248714479D-04 -6.730518350D-07 8.749795820D-10 0.000000000D+00 4.708359800D+02-1.015337279D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 -2.067076911D+05 3.503240510D+03-1.809112246D+01 6.980889960D-02-7.930231480D-05 4.833925740D-08-1.213846797D-11 0.000000000D+00-1.631525689D+04 1.271904376D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12575.809 2.565549487D+06-1.096326104D+04 2.175087441D+01-1.706046414D-03 2.913086519D-07 -2.665127870D-11 1.010781769D-15 0.000000000D+00 6.543590250D+04-1.163034654D+02 CH3S Radical G3B3 Burrcat HF298=29.032 kcal 3 T11/76 C 1.00H 3.00S 1.00 0.00 0.00 0 47.1005200 121469.888 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 3.013180860D+03-2.038552136D+02 9.356310980D+00-6.786619810D-02 4.114015490D-04 -1.000783116D-06 8.822558850D-10 0.000000000D+00 1.393110959D+04-1.583012683D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 2.174295247D+04-2.388165438D+02 3.413438230D+00 1.072269805D-02-5.540133410D-06 1.928049677D-09-4.729546510D-13 0.000000000D+00 1.459404596D+04 6.016664060D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11119.943 2.193331748D+06-9.362393260D+03 1.849692358D+01-1.792091386D-03 3.287800450D-07 -3.185932750D-11 1.332903666D-15 0.000000000D+00 6.940179460D+04-9.609908000D+01 CH3SS radical HF298=19.121+/-2 kcal Burcat G3B3 calc 3 T09/09 C 1.00H 3.00S 2.00 0.00 0.00 0 79.1665200 80002.264 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 -9.702118990D+02 1.405592371D+02-1.810817658D+00 9.393380260D-02-5.746682540D-04 1.969915339D-06-2.624347568D-09 0.000000000D+00 7.594769890D+03 3.114469418D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 -2.549876880D+04 6.968836120D+02-3.040202931D+00 4.158699400D-02-5.465101850D-05 3.842359830D-08-1.085785467D-11 0.000000000D+00 5.035977960D+03 4.430764820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13742.924 2.334911222D+06-9.223883370D+03 2.012106913D+01-1.284261427D-03 2.009249929D-07 -1.639486234D-11 5.353596820D-16 0.000000000D+00 6.335531320D+04-9.888129590D+01 CH4+ ATcT C 2011 HF298=1149.992+/-0.26 kJ 2 T 6/09 C 1.00H 4.00E -1.00 0.00 0.00 0 16.0419114 1149992.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10924.544 1.203414040D+04-4.245382800D+01 2.306077092D+00 1.300051318D-02-1.180280531D-05 8.840524260D-09-2.992792730D-12 0.000000000D+00 1.374165363D+05 6.999393910D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10924.544 3.048277403D+06-1.166010867D+04 1.978045935D+01-2.227470035D-03 4.206600540D-07 -4.249772860D-11 1.776439892D-15 0.000000000D+00 2.083916587D+05-1.124802800D+02 CH4- Hf298=-3.09+/-4. kJ ATcT C 2011 2 T 7/11 C 1.00H 4.00E 1.00 0.00 0.00 0 16.0430086 -3090.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10600.327 -8.273455180D+04 1.142603483D+03-3.417600410D+00 2.210776072D-02-1.042047409D-05 -3.348114890D-10 1.188239032D-12 0.000000000D+00-7.030724590D+03 4.028404470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10600.327 1.091978824D+06-7.496557090D+03 1.817875876D+01-1.965011026D-03 4.183939730D-07 -4.670204400D-11 2.121294010D-15 0.000000000D+00 4.081346270D+04-9.809629260D+01 CH3NH Methyl amine radical HF298=42.676+/-2. kcal REF=Burcat G3B3 3 T03/10 C 1.00H 4.00N 1.00 0.00 0.00 0 30.0492000 178556.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 -3.820538280D+03 2.685709436D+02-3.184729870D+00 8.891905070D-02-5.053452920D-04 1.473845487D-06-1.625643992D-09 0.000000000D+00 1.924618785D+04 3.340050560D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 -1.911590140D+05 3.293007880D+03-1.726013755D+01 6.498373390D-02-7.377891920D-05 4.626350320D-08-1.205073735D-11 0.000000000D+00 4.895775770D+03 1.200741202D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11383.040 3.409112010D+06-1.352972207D+04 2.320719906D+01-2.169503709D-03 3.757244510D-07 -3.485859480D-11 1.340733006D-15 0.000000000D+00 1.022585909D+05-1.319912488D+02 CH3NH- Methyl Amine radical anion HF298=128.601+/-0.78 kJ ATcT C 2011 2 T08/11 C 1.00H 4.00N 1.00E 1.00 0.00 0 30.0497486 128601.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.246 -1.402998999D+05 2.523930232D+03-1.243353585D+01 4.695106160D-02-4.108445030D-05 2.002020031D-08-4.264983650D-12 0.000000000D+00 2.561811788D+03 9.444969230D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10866.246 2.644861528D+06-1.265194196D+04 2.381149390D+01-2.719482952D-03 5.419526160D-07 -5.746802230D-11 2.507329860D-15 0.000000000D+00 8.905887820D+04-1.352223683D+02 *CH2NH2 Methylene Amine Hf298=148.743+/-1 kJ ATcT C 2011 3 T 8/11 C 1.00H 4.00N 1.00 0.00 0.00 0 30.0492000 148743.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.117 8.007265110D+02-6.470394380D+01 6.043732830D+00-3.101146474D-02 2.182935807D-04 -5.457715900D-07 5.554205150D-10 0.000000000D+00 1.672636606D+04-2.173284257D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.117 -7.345663930D+04 1.503968096D+03-8.484052030D+00 4.798561780D-02-5.722493840D-05 3.760257480D-08-1.008589320D-11 0.000000000D+00 9.906931030D+03 7.009616570D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11313.117 3.526590080D+06-1.275202446D+04 2.159878940D+01-1.293222568D-03 1.503421198D-07 -6.607464540D-12-4.667439380D-17 0.000000000D+00 9.480049710D+04-1.195585776D+02 *CH2NH2+ Methylene Amine cation Hf298=758.317+/-1.75 kJ ATcT C 2011 2 T 8/11 C 1.00H 4.00N 1.00E -1.00 0.00 0 30.0486514 758317.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10321.597 -5.638469990D+04 1.986703094D+03-1.294010342D+01 5.415179860D-02-5.927049840D-05 3.589541860D-08-9.011132760D-12 0.000000000D+00 8.160368690D+04 9.396916310D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10321.597 3.824072960D+06-1.433032886D+04 2.281599513D+01-1.801685539D-03 2.677497261D-07 -2.062962885D-11 6.272470490D-16 0.000000000D+00 1.777494291D+05-1.314985824D+02 CH4N2 diaziridine cyc(-CH2-NH-NH-) HF298=57.24 kcal Burcat G3B3 3 T01/07 C 1.00H 4.00N 2.00 0.00 0.00 0 44.0559400 239504.712 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 -1.022119827D+03 7.568447370D+01 1.742439623D+00 3.443039940D-02-2.779744342D-04 1.075911193D-06-1.335062712D-09 0.000000000D+00 2.728033944D+04 1.469408450D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 -2.873214092D+05 5.440517110D+03-3.466570200D+01 1.210788650D-01-1.491689531D-04 9.639962470D-08-2.528717422D-11 0.000000000D+00 2.937413788D+03 2.130237135D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10714.191 3.119250969D+06-1.366204042D+04 2.554066528D+01-1.720508791D-03 2.503976502D-07 -1.841754847D-11 5.089550260D-16 0.000000000D+00 1.087336221D+05-1.463592842D+02 CH4N2O Urea (NH2)2C=O HF298=-55.449 kcal Burcat G3B3 3 T 2/06 C 1.00H 4.00N 2.00O 1.00 0.00 0 60.0553400 -231998.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 2.590544549D+03-2.427510692D+02 1.277522615D+01-1.523063576D-01 1.255384873D-03 -4.056793540D-06 4.965094140D-09 0.000000000D+00-2.895415711D+04-2.185356590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 -1.381906383D+04 2.989664058D+02-2.552549394D+00 5.232504790D-02-6.197739630D-05 3.776873650D-08-9.193467430D-12 0.000000000D+00-3.073997371D+04 3.835316730D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14617.760 2.261421044D+06-9.627562180D+03 2.458657805D+01-5.806759890D-04 8.066983820D-09 8.384761890D-12-6.940587460D-16 0.000000000D+00 2.635874331D+04-1.257046093D+02 CH4N4O2 nitroguanidin Chem Abst. NH2-C(NH-NO2)=NH HF298=21.34 kcalØ 3 T 2/06 C 1.00H 4.00N 4.00O 2.00 0.00 0 104.0682200 89294.928 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 1.535304236D+03-2.041550003D+02 1.145138862D+01-9.762952420D-02 8.755085280D-04 -2.738693954D-06 3.332211620D-09 0.000000000D+00 8.949285180D+03-1.499253657D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 -1.356809299D+05 2.658746845D+03-1.821892056D+01 1.116435833D-01-1.303983574D-04 7.744834590D-08-1.858755514D-11 0.000000000D+00-3.386346280D+03 1.269036072D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19555.416 1.841834893D+06-1.204022215D+04 3.688438480D+01-2.707564464D-03 4.733214340D-07 -4.320642820D-11 1.614032953D-15 0.000000000D+00 7.423148000D+04-1.973482188D+02 CH4N4O2 nitroguanidin (NH2)2C=N-NO2 Webbook Burcat - G3B3 HF298=11.511 kcal 3 T 2/06 C 1.00H 4.00N 4.00O 2.00 0.00 0 104.0682200 48162.024 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 1.394495694D+03-2.092099483D+02 1.279055748D+01-1.548374326D-01 1.421056811D-03 -4.771509470D-06 6.069230140D-09 0.000000000D+00 4.090027940D+03-1.839695234D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 -8.520426570D+04 1.554276255D+03-1.143409005D+01 9.388423630D-02-1.064110188D-04 6.096286060D-08-1.402841642D-11 0.000000000D+00-3.286392160D+03 8.803959820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18761.705 1.568443066D+06-1.081318863D+04 3.520711460D+01-1.773739415D-03 2.752212780D-07 -2.189535680D-11 6.879662340D-16 0.000000000D+00 6.186474730D+04-1.865512392D+02 CH3OH Methyl alcohol Shimanouchi HF298=-201.0 kJ NIST 2003 3 T06/02 C 1.00H 4.00O 1.00 0.00 0.00 0 32.0418600 -201000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 5.514179570D+02-2.884594544D+01 4.520937250D+00 8.059475040D-03-8.756141560D-05 3.395731330D-07-3.682772360D-10 0.000000000D+00-2.543928883D+04 2.304530450D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 -2.309816277D+05 3.960879410D+03-2.067161305D+01 7.011014720D-02-7.783114080D-05 4.743710360D-08-1.203193583D-11 0.000000000D+00-4.387018130D+04 1.408689123D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11443.888 3.291267750D+06-1.320371551D+04 2.235944200D+01-2.015660348D-03 3.408297480D-07 -3.086243963D-11 1.157693293D-15 0.000000000D+00 5.465578730D+04-1.259283514D+02 CH3OH- Methanol anion Hf298=39.37+/-2.95 ATcT C 2011 2 T 7/11 C 1.00H 4.00O 1.00E 1.00 0.00 0 32.0424086 39370.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14988.348 -6.401817180D+04 1.195904641D+03-2.585924855D+00 2.765121650D-02-2.143828995D-05 9.231081800D-09-1.789050232D-12 0.000000000D+00-2.579412859D+03 4.840545680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14988.348 1.933173634D+06-9.576613740D+03 2.164611833D+01-2.205248240D-03 4.499375160D-07 -4.859937940D-11 2.151580927D-15 0.000000000D+00 5.919349300D+04-1.071997123D+02 CH4O2 PEROXYMETHANE Matthews et al. J Chem Phys 122,(2005),#221101 3 A 7/05 C 1.00H 4.00O 2.00 0.00 0.00 0 48.0412600 -126732.825 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 -3.939764900D+03 3.098182533D+02-5.062558900D+00 1.147387035D-01-5.525221150D-04 1.401229153D-06-1.228942379D-09 0.000000000D+00-1.790501689D+04 4.349345460D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 -9.736691770D+04 2.337235994D+03-1.625907657D+01 8.980320610D-02-1.299073123D-04 9.569386090D-08-2.775644010D-11 0.000000000D+00-2.705767639D+04 1.113211644D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14160.182 2.705390817D+06-1.065979284D+04 2.274146121D+01-1.089528050D-03 1.208346793D-07 -4.116439250D-12-1.422616140D-16 0.000000000D+00 4.700172430D+04-1.188417443D+02 CH3SH methyl mercaptane (methanethiol) HF298=-4.882 kcal Burcat G3B3 calc 3 T12/08 C 1.00H 4.00S 1.00 0.00 0.00 0 48.1084600 -20426.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 -2.760936815D+03 2.047184732D+02-1.734320788D+00 7.284914890D-02-4.088733050D-04 1.268070180D-06-1.522412240D-09 0.000000000D+00-4.532225470D+03 2.924935614D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 -8.612614480D+04 1.579763734D+03-7.275685780D+00 4.152944360D-02-4.648547250D-05 3.005892290D-08-8.170545730D-12 0.000000000D+00-1.106788510D+04 6.615427880D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.904 3.287697000D+06-1.278681461D+04 2.243444644D+01-2.126234947D-03 3.753285050D-07 -3.551638490D-11 1.394120322D-15 0.000000000D+00 7.393340730D+04-1.235419378D+02 CH5+ cation Hf298=917.22+/-0.5 ATcT C 2011 2 T 8/11 C 1.00H 5.00E -1.00 0.00 0.00 0 17.0498514 917220.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.267 4.927836530D+05-6.160713220D+03 3.431382380D+01-7.051480570D-02 8.838755830D-05 -4.819176300D-08 9.939258800D-12 0.000000000D+00 1.392827872D+05-1.700507388D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10764.267 9.099090910D+06-2.776533494D+04 3.057843630D+01-4.315758190D-03 7.340005670D-07 -6.681137330D-11 2.519343207D-15 0.000000000D+00 2.869383605D+05-1.974787985D+02 CH5N CH3NH2 methyl amine HF298=-4.632 kcal Burcat G3B3 calc 3 T09/09 C 1.00H 5.00N 1.00 0.00 0.00 0 31.0571400 -19380.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11556.218 -3.585140440D+03 2.534428431D+02-2.820910474D+00 8.509880680D-02-4.925737910D-04 1.508254225D-06-1.762970648D-09 0.000000000D+00-4.530922950D+03 3.145252647D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11556.218 -2.059752239D+05 3.504799610D+03-1.849181915D+01 6.820125780D-02-7.357234150D-05 4.459933500D-08-1.136573206D-11 0.000000000D+00-1.994143864D+04 1.264108004D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11556.218 4.226624210D+06-1.667617066D+04 2.736636990D+01-2.668789848D-03 4.628924340D-07 -4.306395530D-11 1.662391686D-15 0.000000000D+00 9.768190900D+04-1.624396359D+02 CH3NH2+ methyl amine anion HF298=859.387+/-2.28 kJ ATcT C 2011 2 T08/11 C 1.00H 5.00N 1.00E -1.00 0.00 0 31.0565914 859387.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12275.120 4.205822590D+04 9.385482960D+02-8.254265570D+00 4.812593360D-02-5.221166460D-05 3.225851440D-08-8.325818420D-12 0.000000000D+00 9.887693480D+04 6.885030690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12275.120 4.480030750D+06-1.679358934D+04 2.690547300D+01-2.369449547D-03 3.825819280D-07 -3.290582000D-11 1.164953449D-15 0.000000000D+00 2.047681705D+05-1.566573934D+02 CH3NH2- methyl amine anion HF298=48.65+/-3.85 kJ ATcT C 2011 2 T08/11 C 1.00H 5.00N 1.00E 1.00 0.00 0 31.0576886 48650.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12040.101 7.045452930D+04 4.192756040D+02-5.562345080D+00 4.230109510D-02-3.875150460D-05 1.985265015D-08-4.451161630D-12 0.000000000D+00 3.782157090D+03 5.253865850D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12040.101 2.443773302D+06-1.279265515D+04 2.656391086D+01-2.853593240D-03 5.760107610D-07 -6.169549020D-11 2.713013585D-15 0.000000000D+00 7.884998820D+04-1.503913497D+02 CH5N2 CH3N*NH2 Methyl Hydrazine radical Burcat G3B3 calc HF298=50.502 kcal 3 T02/07 C 1.00H 5.00N 2.00 0.00 0.00 0 45.0638800 211300.368 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 -3.816436270D+03 2.749990944D+02-3.380559380D+00 8.575955440D-02-3.787271170D-04 9.800276950D-07-9.502003820D-10 0.000000000D+00 2.288975918D+04 3.785785260D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 -1.796886915D+05 3.239005030D+03-1.904630749D+01 8.665866650D-02-1.077118905D-04 7.161442980D-08-1.932572249D-11 0.000000000D+00 9.002403220D+03 1.299315429D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13702.756 3.915515570D+06-1.532761451D+04 2.832098924D+01-1.918203675D-03 2.774605967D-07 -2.020264494D-11 5.476022370D-16 0.000000000D+00 1.163193637D+05-1.601603306D+02 CH5N2 CH2*NHNH2 Methyl Hydrazine radical Burcat G3B3 calc 3 T02/07 C 1.00H 5.00N 2.00 0.00 0.00 0 45.0638800 269236.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 -4.673717360D+03 3.268654720D+02-4.478160160D+00 9.559126000D-02-4.289940980D-04 1.203890304D-06-1.351106191D-09 0.000000000D+00 2.963772729D+04 4.370164270D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 -8.947114770D+04 1.778350190D+03-1.083964859D+01 6.850397420D-02-8.753549690D-05 5.984906350D-08-1.645391626D-11 0.000000000D+00 2.279899933D+04 8.470948390D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14070.951 4.160437190D+06-1.516194749D+04 2.750027999D+01-1.429328992D-03 1.472731222D-07 -3.580912960D-12-2.778897946D-16 0.000000000D+00 1.231399048D+05-1.530193136D+02 CH5N3 guanidin (NH2)2C=NH Burcat G3B3 HF298=6.676 kcal 3 T 2/06 C 1.00H 5.00N 3.00 0.00 0.00 0 59.0706200 27932.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 1.431692773D+03-1.498224979D+02 9.802935930D+00-1.049372527D-01 8.768514890D-04 -2.734667243D-06 3.292859100D-09 0.000000000D+00 2.072203105D+03-1.051927368D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 -1.024114154D+05 2.045097462D+03-1.479615324D+01 8.707518610D-02-1.054342525D-04 6.589795720D-08-1.652378946D-11 0.000000000D+00-7.285822850D+03 1.045898750D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14222.636 3.031806912D+06-1.253558295D+04 2.815566404D+01-4.344385210D-04-7.646103720D-08 2.210810608D-11-1.462421051D-15 0.000000000D+00 7.541639560D+04-1.524655753D+02 CH5O+ OH2CH3 Rydberg cation HF298=138.028+/-2. kcal Burcat G3B3 2 T 8/11 C 1.00H 5.00O 1.00E -1.00 0.00 0 33.0492514 577509.152 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.427 -4.233105620D+04 1.596610796D+03-1.013645591D+01 5.240917950D-02-5.719142760D-05 3.519996590D-08-8.994265480D-12 0.000000000D+00 6.135189440D+04 7.889055960D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11902.427 4.673330070D+06-1.693405372D+04 2.683225814D+01-1.990149857D-03 2.789742497D-07 -1.958610323D-11 5.033278790D-16 0.000000000D+00 1.721529354D+05-1.574978171D+02 CH6N+ CH3-NH3+ cation HF298=615.9+/-2.44 kJ ATcT C 2011 2 T08/11 C 1.00H 6.00N 1.00E -1.00 0.00 0 32.0645314 615900.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11923.063 -1.116720766D+05 2.708924752D+03-1.624702186D+01 6.600949720D-02-6.951660040D-05 4.171446990D-08-1.051069500D-11 0.000000000D+00 6.071324650D+04 1.136264020D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11923.063 5.766621630D+06-2.115210130D+04 3.187159340D+01-2.848960883D-03 4.452676390D-07 -3.675183470D-11 1.234157546D-15 0.000000000D+00 2.027430795D+05-1.945204799D+02 CH6N2 CH3-NH-NH2 Methyl-Hydrazin Burcat G3B3 calc HF298=26.150 kcal 3 A10/04 C 1.00H 6.00N 2.00 0.00 0.00 0 46.0718200 109411.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 -5.202183790D+03 3.742586550D+02-6.113676640D+00 1.210088925D-01-5.874013570D-04 1.553546694D-06-1.463918516D-09 0.000000000D+00 1.027252125D+04 4.826497170D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 -2.135584394D+05 4.136686700D+03-2.671497318D+01 1.145823712D-01-1.472913038D-04 1.012614835D-07-2.813944157D-11 0.000000000D+00-7.139610730D+03 1.694064181D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14096.674 5.198347430D+06-2.031816040D+04 3.514801630D+01-2.810314928D-03 4.377350080D-07 -3.550932250D-11 1.150144154D-15 0.000000000D+00 1.344868648D+05-2.094181853D+02 CH6Sn Stanummethyltrihydride CH3SnH3 Allendorf & Melius JPC 109,(2005),4939. 3 A 6/05 SN 1.00C 1.00H 6.00 0.00 0.00 0 136.7683400 118407.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 2.856556998D+03-2.784172114D+02 1.333196425D+01-1.234004883D-01 8.864842990D-04 -2.571471901D-06 2.892142990D-09 0.000000000D+00 1.323837339D+04-2.809809171D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 7.132798270D+04-9.575499990D+02 6.484011040D+00 1.835507155D-02-7.526324790D-06 -5.837512300D-10 9.175467860D-13 0.000000000D+00 1.725418250D+04-1.052534446D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15097.463 2.721748394D+06-1.335397950D+04 2.975766073D+01-2.883119728D-03 5.767543670D-07 -6.142540810D-11 2.692464088D-15 0.000000000D+00 9.023291320D+04-1.651239836D+02 CI3 Gurvich,1991 pt1 p178 pt2 p162. 3 g 9/99 C 1.00I 3.00 0.00 0.00 0.00 0 392.7241100 405983.951 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 5.151079320D+03-3.920115580D+02 1.377548754D+01-7.424411690D-02 4.699500060D-04 -1.317549781D-06 1.442822717D-09 0.000000000D+00 4.804710560D+04-2.629867927D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 7.855011910D+04-1.238565699D+03 1.210192117D+01-6.986140950D-04-2.341250835D-06 2.966407366D-09-1.063978929D-12 0.000000000D+00 5.258686220D+04-2.895397344D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16831.451 -1.862268279D+05-3.236768520D+00 9.985404870D+00 1.172031269D-05-3.694044990D-09 5.302753240D-13-2.873986954D-17 0.000000000D+00 4.529957800D+04-1.438713101D+01 CI4 TETRAIODOMETHANE HF298=336.09+/-1.32 kJ ATcT C 3 T 6/11 C 1.00I 4.00 0.00 0.00 0.00 0 519.6285800 336090.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 1.278003222D+04-9.138184310D+02 2.588588700D+01-1.693455413D-01 1.018365358D-03 -2.884011158D-06 3.186081690D-09 0.000000000D+00 4.068432900D+04-7.898432070D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 8.808169280D+04-1.638129733D+03 1.787931079D+01-8.280982850D-03 8.150842530D-06 -4.329153520D-09 9.592455100D-13 0.000000000D+00 4.502437290D+04-5.765694910D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22326.735 -1.450056977D+05-5.290098100D+01 1.304018528D+01-1.630954827D-05 3.648351170D-09 -4.227387580D-13 1.976895800D-17 0.000000000D+00 3.637309590D+04-2.815494928D+01 ICN(g) Cyanogen Iodide HF298=222.1+/-1. kJ REF=ATcT C 2011 2 T 8/11 I 1.00C 1.00N 1.00 0.00 0.00 0 152.9219100 222100.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11470.000 4.870558230D+04-1.105005974D+03 1.157592647D+01-1.359710180D-02 2.031387577D-05 -1.420015299D-08 3.858101150D-12 0.000000000D+00 3.017133072D+04-3.517239250D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11470.000 5.748113760D+05-2.495778157D+03 9.540790030D+00-9.351682830D-04 2.396300731D-07 -3.159212490D-11 1.655304020D-15 0.000000000D+00 3.992928430D+04-2.862544012D+01 CN Cyanogen Radical IUPAC Thask Group for Selected Radicals . 3 IU8/03 C 1.00N 1.00 0.00 0.00 0.00 0 26.0174400 438683.443 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 -5.790150270D+01 3.942837300D+00 3.393249170D+00 1.479921549D-03-1.098293016D-05 4.180265220D-08-6.367663090D-11 0.000000000D+00 5.170458850D+04 4.852102110D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 1.188397045D+04-2.537136969D+02 5.571185480D+00-8.087860440D-03 1.519306600D-05 -1.182631770D-08 3.415791490D-12 0.000000000D+00 5.283256730D+04-6.320094830D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.995 -4.559106190D+05 3.465116520D+02 4.151624970D+00-2.436652121D-04 2.777076426D-07 -5.570709590D-11 3.473763450D-15 0.000000000D+00 4.842762280D+04 3.952363430D-01 CN+ ATcT C 2011 HF298=1788.90+/-1.5 kJ 2 T 6/11 C 1.00N 1.00E -1.00 0.00 0.00 0 26.0168914 1788900.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.104 -8.302909570D+05 8.775687500D+03-2.977443560D+01 4.976897060D-02-1.302225951D-05 -2.058325353D-08 1.126843895D-11 0.000000000D+00 1.691844312D+05 2.039918841D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8682.104 -7.153463080D+06 1.857250421D+04-1.084534159D+01 6.106681430D-03-1.191208566D-06 1.184848778D-10-4.799838730D-15 0.000000000D+00 9.122482680D+04 1.135340596D+02 CN- ATcT C 2011 HF298=61.06+/-0.1 kJ 2 T 6/11 C 1.00N 1.00E 1.00 0.00 0.00 0 26.0179886 61060.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 -4.606541390D+04 4.294174750D+02 2.328781880D+00-1.235303004D-04 4.478462770D-06 -4.403151290D-09 1.349001191D-12 0.000000000D+00 4.022298330D+03 1.142928848D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8671.104 3.517964720D+05-1.630477359D+03 5.609875750D+00-3.975605970D-04 8.856147080D-08 -9.722872320D-12 4.434205690D-16 0.000000000D+00 1.613998580D+04-1.175502468D+01 CNO HF298=390.02+/-1.60 kJ REF=ATcT C 2011 3 T 8/11 C 1.00N 1.00O 1.00 0.00 0.00 0 42.0168400 390020.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10587.497 -3.791401230D+03 2.365589388D+02-1.785315643D+00 4.690584340D-02-1.021690294D-04 -7.946488930D-08 4.587825900D-10 0.000000000D+00 4.484377350D+04 2.911271055D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10587.497 -2.067534323D+04 9.580665300D+01 4.022780820D+00 3.348595590D-03 1.765808218D-06 -4.054567120D-09 1.618216148D-12 0.000000000D+00 4.493656460D+04 4.039285860D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10587.497 2.235124774D+05-1.880411777D+03 8.868641980D+00-5.423497560D-04 1.196944954D-07 -1.376328222D-11 6.408506240D-16 0.000000000D+00 5.579361590D+04-2.751740023D+01 CNO- anion HF298=-53.39+/-1.95 REF=ATcT C 2011 2 T 8/11 C 1.00N 1.00O 1.00E 1.00 0.00 0 42.0173886 -53390.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9850.000 -8.327839400D+03-8.604838690D+01 3.928249250D+00 5.010147510D-03-2.314085186D-06 -1.509334074D-10 2.953580835D-13 0.000000000D+00-7.332256400D+03 2.495260544D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9850.000 2.437880534D+05-2.049585820D+03 8.914535640D+00-5.363696490D-04 1.141507382D-07 -1.273733988D-11 5.784036300D-16 0.000000000D+00 3.485462690D+03-2.942623631D+01 CNO (NCO) Hf0=30.49+/-1 kcal Allen & Schaefer JCP 120,(2004),11586. 3 A 5/05 N 1.00C 1.00O 1.00 0.00 0.00 0 42.0168400 128039.801 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 2.631314620D+03-2.601020106D+02 1.252913905D+01-1.257916319D-01 8.612844230D-04 -2.692261945D-06 3.264470240D-09 0.000000000D+00 1.492530259D+04-2.772441261D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 2.199033327D+04-3.995578430D+02 5.546618750D+00-1.482855191D-04 6.444715800D-06 -7.275825420D-09 2.504016485D-12 0.000000000D+00 1.605896001D+04-5.071147100D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10198.245 1.857166444D+05-1.930180291D+03 8.846028740D+00-4.976360030D-04 9.953348480D-08 -1.026687307D-11 4.768585520D-16 0.000000000D+00 2.447049594D+04-2.758544949D+01 NCO+ ATcT C 2011 hf298=1268.52+/-0.58 kJ 2 T 8/11 C 1.00N 1.00O 1.00E -1.00 0.00 0 42.0162914 1268520.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10356.719 -3.952295290D+04 3.240864010D+02 2.436098416D+00 8.412160360D-03-6.302071480D-06 2.183986862D-09-2.519427612D-13 0.000000000D+00 1.495392086D+05 1.175818263D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10356.719 1.740092065D+05-1.762967988D+03 8.733927150D+00-4.726697860D-04 1.013502935D-07 -1.137270005D-11 5.186560530D-16 0.000000000D+00 1.606780617D+05-2.737417495D+01 NCO- ATcT C 2011 hf298=-227.578/-0.56 kJ 2 T 8/11 C 1.00N 1.00O 1.00E 1.00 0.00 0 42.0173886 -227578.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9525.469 4.242984340D+04-6.117742820D+02 5.629970960D+00 1.661952561D-03 1.139376626D-06 -1.945438019D-09 6.696511030D-13 0.000000000D+00-2.550221483D+04-7.969717370D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9525.469 3.215190280D+05-2.340288953D+03 9.086980130D+00-5.939966150D-04 1.251969030D-07 -1.386788749D-11 6.261981980D-16 0.000000000D+00-1.562303153D+04-3.115242223D+01 CNN ATcT C 2011 HF298=573.47+/-3 kJ 3 T 8/11 C 1.00N 2.00 0.00 0.00 0.00 0 40.0241800 573470.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -2.235813077D+03 1.085781234D+02 2.196031603D+00-1.057601364D-02 2.851175751D-04 -1.339251239D-06 2.071253584D-09 0.000000000D+00 6.732308510D+04 1.404997014D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -6.386497180D+04 8.222957390D+02-8.936911940D-01 1.809247346D-02-1.845348537D-05 9.236470260D-09-1.804533260D-12 0.000000000D+00 6.368081510D+04 3.078950550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10377.660 -1.348702500D+05-7.916894090D+02 7.973831160D+00-1.174256576D-04 3.373748620D-09 2.636992370D-12-1.919193785D-16 0.000000000D+00 7.079155520D+04-2.050632799D+01 CNN+ HF298=1644.52 +/-5.95 kJ REF=ATcT C 2011 2 T 8/11 C 1.00N 2.00E -1.00 0.00 0.00 0 40.0236314 1644520.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11399.017 -2.526134297D+04 1.286922709D+02 4.126254820D+00 5.240426540D-03-3.193050160D-06 5.407389600D-10 1.170642253D-13 0.000000000D+00 1.955351256D+05 3.730385540D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11399.017 1.041253142D+05-1.304624711D+03 8.423184850D+00-3.564156490D-04 7.686071520D-08 -8.661470520D-12 3.962914730D-16 0.000000000D+00 2.031377197D+05-2.314619198D+01 CNN- HF298=295.66 +/-3.15 kJ ATcT C 2011 2 T 8/11 C 1.00N 2.00E 1.00 0.00 0.00 0 40.0247286 295660.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9804.056 -6.211115530D+04 7.074503460D+02-5.709033030D-01 1.672016110D-02-1.682793624D-05 8.650155500D-09-1.823191903D-12 0.000000000D+00 3.087992932D+04 2.740640458D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9804.056 -8.008528890D+03-1.380432641D+03 8.496409750D+00-3.901296120D-04 8.499149280D-08 -9.650180320D-12 4.440550420D-16 0.000000000D+00 4.100703060D+04-2.620468696D+01 NCN HF298=457.8+/-2.0 kJ REF=ATcT D 2012 3 T 1/12 N 2.00C 1.00 0.00 0.00 0.00 0 40.0241800 457800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.177 1.303186606D+02-4.919201960D+01 6.194282930D+00-5.795780180D-02 5.504625810D-04 -2.061041844D-06 2.847398383D-09 0.000000000D+00 5.394886690D+04-2.858552473D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.177 -4.703840330D+04 5.955107910D+02-6.666804130D-03 1.620476680D-02-1.627518262D-05 7.942912160D-09-1.493796005D-12 0.000000000D+00 5.092015770D+04 2.475445798D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10180.177 -1.136706125D+05-9.057756660D+02 8.126913300D+00-2.278063673D-04 4.570532710D-08 -5.163206090D-12 3.031473359D-16 0.000000000D+00 5.755465440D+04-2.241696262D+01 NCN+ HF298=1168.52+/-5.86 kJ ATcT C 2011 2 T 7/11 C 1.00N 2.00E -1.00 0.00 0.00 0 40.0236314 1668520.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11022.749 -1.237106776D+05 1.435362912D+03-2.240204772D+00 1.816905052D-02-1.703230185D-05 8.238750260D-09-1.641320678D-12 0.000000000D+00 1.920779720D+05 3.960594950D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11022.749 1.165695236D+05-1.589813189D+03 8.634220600D+00-4.404481030D-04 9.538521070D-08 -1.078284500D-11 4.945289320D-16 0.000000000D+00 2.076705436D+05-2.603191010D+01 NCN- HF298=199.52+/-5.95 kJ ATcT C 2011 2 T 7/11 C 1.00N 2.00E 1.00 0.00 0.00 0 40.0247286 199520.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9657.071 -6.566501870D+04 7.704980290D+02-1.073068595D+00 1.775243957D-02-1.786733854D-05 9.180259880D-09-1.932948391D-12 0.000000000D+00 1.905789733D+04 3.018383334D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9657.071 -1.033611232D+04-1.435219113D+03 8.537153140D+00-4.064112750D-04 8.859023670D-08 -1.006313382D-11 4.632084800D-16 0.000000000D+00 2.974457300D+04-2.661830470D+01 C(NO2)4 TetraNitroMethane HF298=19.69 kcal REF=Lebedev et al Russ JPC 1975,1133 3 T09/10 C 1.00N 4.00O 8.00 0.00 0.00 0 196.0328600 82382.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 3.111838374D+02 6.979451160D+01 4.933234340D+00 1.673403254D-02 5.096855080D-04 -2.137006837D-06 2.893797720D-09 0.000000000D+00 5.665463540D+03 1.827759939D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 1.098791282D+05-1.759448538D+03 1.248243913D+01 6.521942440D-02-8.289075770D-05 5.241571390D-08-1.344996781D-11 0.000000000D+00 1.431616289D+04-3.201821350D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 33810.326 6.203367860D+04-7.582751060D+03 4.328323190D+01-4.538557570D-03 1.012699102D-06 -1.145866569D-10 5.213104030D-15 0.000000000D+00 4.104618440D+04-2.086772191D+02 CO2- ATcT C 2011 HF298=-345.88+/-2.33 kJ 2 T 8/11 C 1.00O 2.00E 1.00 0.00 0.00 0 44.0100486 -345880.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9611.585 -5.080757390D+04 7.144530640D+02-1.431871109D+00 1.952833935D-02-2.066291602D-05 1.113774085D-08-2.455523808D-12 0.000000000D+00-4.611999670D+04 3.185250130D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9611.585 -5.749502050D+04-1.317465142D+03 8.457812430D+00-3.768885740D-04 8.239874820D-08 -9.380132350D-12 4.324714100D-16 0.000000000D+00-3.664727590D+04-2.586398582D+01 CO2 cylo C(OO) ATcT C 2011 HF298=189.78+/-1.71 kJ 3 T 2/12 C 1.00O 2.00 0.00 0.00 0.00 0 44.0095000 189780.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 7.485754100D+02-4.604416130D+01 5.043033250D+00-1.003513110D-02 2.686466338D-05 1.227730628D-07-3.677697890D-10 0.000000000D+00 2.172230437D+04 1.059804483D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 4.362241820D+03 1.303345991D+02 1.191353177D+00 1.484168547D-02-1.771669934D-05 1.065672981D-08-2.603248413D-12 0.000000000D+00 2.121902124D+04 1.846346673D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10451.810 -1.195053775D+05-7.499189290D+02 7.548193520D+00-2.165943883D-04 4.751858750D-08 -5.426840230D-12 2.509869320D-16 0.000000000D+00 2.457146247D+04-1.731086977D+01 CO3- gas HF298=-580.74+/-8. kJ Burcat G3B3 thermal Electron conv 2 T 1/12 C 1.00O 3.00E 1.00 0.00 0.00 0 60.0094486 -580740.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12058.841 -1.072224265D+04 6.248875820D+02-2.425313399D+00 3.144033556D-02-3.734993340D-05 2.219611310D-08-5.319309440D-12 0.000000000D+00-7.382857510D+04 4.084060760D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12058.841 -2.549100221D+05-1.186842698D+03 1.087950405D+01-3.505892340D-04 7.734813200D-08 -8.863111250D-12 4.106281050D-16 0.000000000D+00-6.695558900D+04-3.385062680D+01 C2 singlet HF0=196.04+/-2. kcal Karton Martin Mol Phys 209 3 T05/09 C 2.00 0.00 0.00 0.00 0.00 0 24.0214000 826799.209 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 -1.561752173D+02 1.057879427D+01 3.214513940D+00 3.936916200D-03-2.915329748D-05 1.104651777D-07-1.673794187D-10 0.000000000D+00 9.836222840D+04 4.120426230D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 -5.560542160D+03 6.280075490D+00 4.136723760D+00-4.559273480D-03 1.147820055D-05 -1.009310241D-08 3.143831163D-12 0.000000000D+00 9.827242360D+04 2.851051492D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8674.849 2.581696028D+05-1.373378561D+03 5.511978660D+00-3.699843090D-04 9.028227670D-08 -1.045848420D-11 4.899229220D-16 0.000000000D+00 1.065005785D+05-1.153298875D+01 C2 triplet HF0=197.72+/-2 kcal Karton Martin Mol Phys 2009 3 T05/09 C 2.00 0.00 0.00 0.00 0.00 0 24.0214000 842401.530 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 -2.072812131D+02 1.397775265D+01 3.124716672D+00 5.140137060D-03-3.773445770D-05 1.412768064D-07-2.105181025D-10 0.000000000D+00 1.002271298D+05 5.664610410D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 -2.751449286D+04 3.653011170D+02 1.912864804D+00 1.841163057D-03 2.880208781D-06 -4.532771760D-09 1.731961894D-12 0.000000000D+00 9.847395500D+04 1.365208987D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17248.050 1.415899663D+05-1.018058586D+03 5.272313960D+00-2.880622345D-04 7.139755780D-08 -8.362229460D-12 3.949802760D-16 0.000000000D+00 1.060556146D+05-8.394584110D+00 C2- ATcT C 2011 HF298=505.475+/-0.5 kJ 2 T 6/11 C 2.00E 1.00 0.00 0.00 0.00 0 24.0219486 505300.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.104 -1.181928660D+05 1.438189710D+03-3.196131350D+00 1.465548163D-02-1.545537278D-05 9.061235610D-09-2.135962274D-12 0.000000000D+00 5.260381430D+04 4.225608880D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 8676.104 4.478136250D+06-1.154145714D+04 1.310143499D+01-1.862700578D-03 4.006931250D-08 3.710213600D-11-3.337266870D-15 0.000000000D+00 1.354862532D+05-6.975964400D+01 C2Br Bromoacetynyl Radical Martin & Burcat 2004 3 T04/04 C 2.00BR 1.00 0.00 0.00 0.00 0 103.9254000 623667.040 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 -3.211778690D+02 5.873478400D+01 1.419157139D+00 4.240299080D-02-2.555970096D-04 8.849069890D-07-1.254856848D-09 0.000000000D+00 7.345804000D+04 2.093761580D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 1.514026023D+04-3.778530500D+02 6.884118430D+00-3.075976933D-03 8.306036130D-06 -7.668905600D-09 2.468648848D-12 0.000000000D+00 7.523793520D+04-4.312149890D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11648.447 1.139457021D+05-1.144273137D+03 7.861841160D+00-3.503720130D-04 7.883244040D-08 -9.199327970D-12 4.332720750D-16 0.000000000D+00 7.961157570D+04-1.233122120D+01 C2Br2 Dibromo Acetylene ATcT C 2011 HF298=322.05+/-3.45 kJ 3 T 6/11 C 2.00BR 2.00 0.00 0.00 0.00 0 183.8294000 322050.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 -4.306826650D+03 3.067248509D+02-5.796885840D+00 1.390648873D-01-6.622947490D-04 1.622945557D-06-1.591895355D-09 0.000000000D+00 3.591528400D+04 4.623364330D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 4.148738800D+04-9.844799790D+02 1.216815261D+01-6.096449750D-03 9.241427230D-06 -6.117713080D-09 1.515183100D-12 0.000000000D+00 4.105457100D+04-3.552608000D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15426.825 3.439923950D+05-2.018699687D+03 1.184793028D+01-4.990177090D-04 1.043906509D-07 -1.150639193D-11 5.180037960D-16 0.000000000D+00 4.784477910D+04-3.688267940D+01 C2Br2F4 1,2-DiBromotetrafluoroethane Burcat G3B3 HF298= -196.72 kcal 3 T 6/08 C 2.00BR 2.00F 4.00 0.00 0.00 0 259.8230128 -823076.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 -6.814468420D+03 4.972951390D+02-1.054628609D+01 2.168959457D-01-9.667803170D-04 2.448173990D-06-2.581916148D-09 0.000000000D+00-1.034271759D+05 6.981864690D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 -4.974440990D+04 5.779186920D+02 1.511658282D+00 5.692671950D-02-7.446812650D-05 4.851621570D-08-1.266226089D-11 0.000000000D+00-1.048652674D+05 2.531731162D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23851.072 8.211126160D+05-5.925612090D+03 2.766021858D+01-2.705743812D-03 5.585857770D-07 -5.867124870D-11 2.490531506D-15 0.000000000D+00-7.080007260D+04-1.262340978D+02 C2Br3 TribromoVinyl Radical Martin & Burcat 2004 3 T11/03 C 2.00BR 3.00 0.00 0.00 0.00 0 263.7334000 385388.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 3.885432610D+03-2.443871906D+02 8.580201780D+00-7.523037240D-03 1.414169540D-04 -4.369266450D-07 4.331742530D-10 0.000000000D+00 4.494139020D+04-6.240640730D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 7.202040180D+04-1.390342172D+03 1.432255365D+01-2.673164455D-03 5.025093560D-06 -4.347335710D-09 1.370621865D-12 0.000000000D+00 5.032654570D+04-4.076649190D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18601.259 -6.804669690D+04-1.114137452D+03 1.382876306D+01-3.332022340D-04 7.426742590D-08 -8.599373060D-12 4.024265490D-16 0.000000000D+00 4.844196870D+04-3.811757590D+01 C2Br4 Tetrabromo ethylene Martin & Burcat 2004 3 T11/03 C 2.00BR 4.00 0.00 0.00 0.00 0 343.6374000 190079.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 2.101304395D+03-3.462216920D+01 3.715748470D-01 1.423561470D-01-8.775754670D-04 2.936010977D-06-3.923812740D-09 0.000000000D+00 2.041068558D+04 2.268203441D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 4.885229650D+04-9.730584260D+02 1.277599063D+01 1.101750607D-02-1.439498035D-05 9.153621240D-09-2.338825507D-12 0.000000000D+00 2.438041730D+04-3.190780920D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22410.400 -2.365220575D+05-9.407368180D+02 1.668195835D+01-2.676734982D-04 5.841723520D-08 -6.643480690D-12 3.062098376D-16 0.000000000D+00 2.261283590D+04-5.247252450D+01 C2Br5 Pentabromo ethyl Radical Martin & Burcat 2004 3 T11/03 C 2.00BR 5.00 0.00 0.00 0.00 0 423.5414000 283256.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 7.728444300D+03-4.435094340D+02 1.086151918D+01 5.590447920D-02-3.510804460D-04 1.326468799D-06-1.944016274D-09 0.000000000D+00 3.228369480D+04-1.882598996D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 2.801982421D+04-6.305875260D+02 1.229238847D+01 2.451340729D-02-3.633473800D-05 2.466988944D-08-6.507521890D-12 0.000000000D+00 3.327539550D+04-2.440917730D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27749.138 -1.093807248D+06 1.988994196D+03 1.679659342D+01 4.120295470D-04-8.111214190D-08 8.530126680D-12-3.702723310D-16 0.000000000D+00 1.438399047D+04-4.089622460D+01 C2Br6 Hexabromoethane Martin & Burcat 2004 3 T11/03 C 2.00BR 6.00 0.00 0.00 0.00 0 503.4454000 165480.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 1.431090036D+04-8.066783020D+02 1.574974065D+01 7.277698700D-02-6.923402160D-04 3.020079292D-06-4.670066460D-09 0.000000000D+00 1.894011546D+04-4.561825480D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 1.303940186D+05-2.141593204D+03 2.167046892D+01 1.068120699D-02-2.170648324D-05 1.784675670D-08-5.419425850D-12 0.000000000D+00 2.576510279D+04-7.706511180D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31667.416 -1.095051166D+05-6.072345040D+02 2.123829525D+01 8.540044810D-04-3.680571200D-07 5.693458710D-11-3.113220513D-15 0.000000000D+00 1.652338845D+04-6.893150070D+01 C2CL2 DiChloroAcetylene Hf298=233.78+/-1.81 kJ ATcT C 2011 3 T 7/11 C 2.00CL 2.00 0.00 0.00 0.00 0 94.9268000 233780.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 -1.070713161D+03 1.061716981D+02-7.283553050D-01 6.761099790D-02-2.029832138D-04 1.935426515D-07 1.568249260D-10 0.000000000D+00 2.606392311D+04 2.409406452D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 3.525051570D+04-8.830440170D+02 1.090813037D+01-2.946591553D-03 5.590409040D-06 -4.033682600D-09 1.041073640D-12 0.000000000D+00 3.010336709D+04-3.152256363D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14592.612 3.003704828D+05-2.057514078D+03 1.189050579D+01-5.197963320D-04 1.095835312D-07 -1.215388544D-11 5.498887560D-16 0.000000000D+00 3.731533020D+04-4.011724380D+01 C2Cl2F2 1,2-transDiflorodichloroEthylene Burcat G3B3 calc HF298=-81.617 kcal 3 A 4/05 C 2.00CL 2.00F 2.00 0.00 0.00 0 132.9236064 -341485.528 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 3.776843230D+02-3.794918760D+01 4.854829140D+00-1.108564052D-02 4.072760280D-04 -1.769807420D-06 2.569216892D-09 0.000000000D+00-4.310832490D+04 7.373566670D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 1.397328452D+04-5.167109180D+02 7.583803810D+00 2.082254556D-02-2.267220427D-05 1.222085315D-08-2.651944898D-12 0.000000000D+00-4.108935700D+04-1.081527132D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17924.568 -1.827862596D+05-2.037968313D+03 1.750189805D+01-5.987983870D-04 1.325119054D-07 -1.525142281D-11 7.101575910D-16 0.000000000D+00-3.505814200D+04-6.751215270D+01 C2Cl2F2 1,2-cisDiflorodichloroEthylene Burcat G3B3 calc HF298=-81.154 kcal 3 A 4/05 C 2.00CL 2.00F 2.00 0.00 0.00 0 132.9236064 -339548.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 7.740302210D+02-8.200758840D+01 6.562926180D+00-4.238417340D-02 6.717445210D-04 -2.780653455D-06 4.011021480D-09 0.000000000D+00-4.275264110D+04 1.184028636D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 -3.234980510D+03-3.130693210D+02 6.741323650D+00 2.265397607D-02-2.478047887D-05 1.345215777D-08-2.939986740D-12 0.000000000D+00-4.188823890D+04-5.889092710D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17934.005 -1.872251158D+05-2.011206331D+03 1.748521620D+01-5.930630720D-04 1.313975078D-07 -1.513694788D-11 7.053313740D-16 0.000000000D+00-3.498756070D+04-6.735037910D+01 CCLF2CCLF2 1,2-DiChlorotetrafluoroethane FC114 Burcat G3B3 HF298=-222.700 kcal 3 T 3/10 C 2.00CL 2.00F 4.00 0.00 0.00 0 170.9204128 -931776.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 -4.193842440D+03 2.798748724D+02-3.345465900D+00 9.268833230D-02-8.196059930D-05 -5.028985500D-07 1.251547709D-09 0.000000000D+00-1.156568211D+05 4.249506950D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 -3.550604030D+04 3.684667040D+02 1.231542027D+00 5.780781670D-02-7.256392860D-05 4.506012800D-08-1.132433769D-11 0.000000000D+00-1.166639785D+05 2.412828097D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22298.015 -1.535782413D+06-1.464549001D+02 2.329419844D+01-1.393970317D-03 3.710672130D-07 -4.721321560D-11 2.336301924D-15 0.000000000D+00-1.223692301D+05-9.460180910D+01 CCL2FCF3 1,1-DiChlorotetrafluoroethane FC-114A Burcat G3B3 HF298= -225.552 kcal 3 T 3/10 C 2.00CL 2.00F 4.00 0.00 0.00 0 170.9204128 -943709.568 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 -3.912596210D+03 2.803657095D+02-3.849929750D+00 1.073157372D-01-2.262130696D-04 8.193114500D-08 3.969237670D-10 0.000000000D+00-1.170761158D+05 4.361879680D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 -2.532690796D+04 2.871425536D+02 1.268163653D+00 5.862892890D-02-7.490262910D-05 4.726422480D-08-1.203900749D-11 0.000000000D+00-1.176324299D+05 2.323490202D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22313.559 -1.523978487D+06-4.688198980D+01 2.299228605D+01-1.229191994D-03 3.292018620D-07 -4.202253420D-11 2.083504587D-15 0.000000000D+00-1.242777170D+05-9.291268770D+01 C2Cl3F3 CCL2F-CF2CL HF298=-174.999+/-2 kcal G3B3 Burcat G3B3 3 T03/10 C 2.00CL 3.00F 3.00 0.00 0.00 0 187.3747096 -732195.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 -5.229785420D+03 3.428589640D+02-4.785933190D+00 1.096875551D-01-1.091847835D-04 -6.713269790D-07 1.775487394D-09 0.000000000D+00-9.200455400D+04 4.848435230D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 -2.767152331D+04 3.777163070D+02 3.766005460D-01 6.820328580D-02-9.703458340D-05 6.678177600D-08-1.813834620D-11 0.000000000D+00-9.271712130D+04 2.782838528D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23463.393 -9.400622320D+05-4.119205120D+02 2.243899515D+01-6.861572660D-04 1.544326059D-07 -1.728244800D-11 7.722545530D-16 0.000000000D+00-9.511696500D+04-8.779256140D+01 C2Cl3F3 CCl3-CF3 HF298=-181.440+/-2 kcal G3B3 Burcat 3 T03/10 C 2.00CL 3.00F 3.00 0.00 0.00 0 187.3747096 -759144.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 -5.033566310D+03 4.059489150D+02-8.856242740D+00 1.924819882D-01-8.303317500D-04 2.138787375D-06-2.323463932D-09 0.000000000D+00-9.534540320D+04 6.227326880D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 2.211342151D+04-4.551646500D+02 5.996371630D+00 4.841653830D-02-6.358484710D-05 4.090163790D-08-1.060235653D-11 0.000000000D+00-9.208995640D+04-2.239457060D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23301.407 -1.549957751D+06 2.839895519D+02 2.288258868D+01-1.210168517D-03 3.277883640D-07 -4.203624580D-11 2.088889805D-15 0.000000000D+00-1.040299700D+05-9.026502430D+01 C2Cl4 Tetrachloroethylene HF298=-5.034 kcal Burcat G3B3 3 T05/08 C 2.00CL 4.00 0.00 0.00 0.00 0 165.8322000 -21064.348 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 -5.821898980D+03 4.158580080D+02-7.790140830D+00 1.615966138D-01-6.791370520D-04 1.598431875D-06-1.556882412D-09 0.000000000D+00-6.205198010D+03 5.774956220D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 4.940446670D+04-1.030763621D+03 1.098508036D+01 1.645945662D-02-2.178412229D-05 1.410593520D-08-3.663931630D-12 0.000000000D+00-3.353235260D+02-2.878634227D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19563.551 -3.067008915D+05-1.128336557D+03 1.681089243D+01-3.159107946D-04 6.850908950D-08 -7.749796920D-12 3.556100470D-16 0.000000000D+00-1.944193938D+03-5.966771040D+01 C2Cl5 Pentachloroethane HF298=5.254+/-2 kcal Burcat G3B3 3 T03/10 C 2.00CL 5.00 0.00 0.00 0.00 0 201.2849000 21982.736 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 -2.347098082D+03 2.669569212D+02-5.994845710D+00 1.875475558D-01-9.269788780D-04 2.620125855D-06-3.072786851D-09 0.000000000D+00-9.781323270D+02 5.182820040D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 8.290547340D+04-1.439815474D+03 1.360477578D+01 2.287267057D-02-3.773736280D-05 2.821963474D-08-8.104104930D-12 0.000000000D+00 6.334037840D+03-3.864899580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23934.501 -6.638868270D+05 3.221657150D+02 1.775607039D+01 1.075887184D-04-2.638454040D-08 3.315840890D-12-1.659225254D-16 0.000000000D+00-6.489877170D+03-5.464749040D+01 C2Cl6 HexaChloroEthane Burcat G3B3 calc HF298=-162.11 kJ 3 A 4/05 C 2.00CL 6.00 0.00 0.00 0.00 0 236.7376000 -162110.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 -7.419377350D+03 5.565139830D+02-1.355599120D+01 2.899827521D-01-1.457610021D-03 4.043642730D-06-4.575996600D-09 0.000000000D+00-2.449833630D+04 7.972754020D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 1.298158081D+05-2.179787831D+03 1.808668441D+01 2.376179685D-02-4.173207090D-05 3.249070910D-08-9.594698150D-12 0.000000000D+00-1.278194441D+04-6.609499010D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27235.144 7.177121300D+05-3.972720870D+03 2.547985588D+01-1.470743130D-03 2.230801200D-07 -1.503137506D-11 2.965148294D-16 0.000000000D+00-2.363421067D+03-1.059727316D+02 C2D2 Acetylene-D2 HF298=53.22 kcal Burcat 1980 3 T11/09 C 2.00D 2.00 0.00 0.00 0.00 0 28.0496040 222672.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 5.771729500D+03-4.279292970D+02 1.603996067D+01-1.815956632D-01 1.312744459D-03 -4.190139750D-06 5.110496450D-09 0.000000000D+00 2.681379169D+04-4.490333670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 1.472506333D+05-2.573978468D+03 1.814438735D+01-2.743920126D-02 4.082922550D-05 -2.771905732D-08 7.245198780D-12 0.000000000D+00 3.744103500D+04-7.946649240D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10878.956 1.410398118D+06-6.000760790D+03 1.435927441D+01-1.390849929D-03 2.854043699D-07 -3.102340524D-11 1.382442878D-15 0.000000000D+00 6.117785520D+04-6.930989840D+01 C2D2O Ketene-D2 HF298=9.54 kcal Burcat 1980 3 T11/09 C 2.00D 2.00O 1.00 0.00 0.00 0 44.0490040 39915.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 -3.663450380D+02-1.686897214D+01 5.970073510D+00-5.203413080D-02 5.409237190D-04 -2.007918001D-06 2.794619940D-09 0.000000000D+00 3.316489510D+03-3.041443182D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 8.036880520D+04-1.224541192D+03 9.364825870D+00 1.504758085D-04 7.038477330D-06 -6.372035250D-09 1.714065955D-12 0.000000000D+00 9.197974920D+03-2.729930148D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12387.341 1.105972793D+06-6.305814470D+03 1.722660858D+01-1.569566496D-03 3.291490520D-07 -3.635113690D-11 1.639035660D-15 0.000000000D+00 3.931701680D+04-8.278412530D+01 C2D4 Ethylene-D4 HF298=30.27 kJ Burcat 1980 3 T11/09 C 2.00D 4.00 0.00 0.00 0.00 0 32.0778080 30270.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 2.006454428D+03-1.241846186D+02 6.857679660D+00-2.876209720D-02 9.792930980D-05 1.651292294D-07-6.091219180D-10 0.000000000D+00 2.683786778D+03-7.770268150D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 9.990571150D+04-9.206920770D+02 3.505293410D+00 1.987595508D-02-1.596932313D-05 8.212444850D-09-2.177385628D-12 0.000000000D+00 7.418800520D+03-4.102929480D-02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11403.907 1.407527632D+06-8.984740840D+03 2.201532503D+01-2.229196486D-03 4.663498210D-07 -5.137820820D-11 2.311275520D-15 0.000000000D+00 5.312490080D+04-1.192170372D+02 C2D4O Acetaldehyde-D4 HF298=-43.16 kcal Chao Wilhoit & Hall Therchim1980 41,41 3 T11/09 C 2.00D 4.00O 1.00 0.00 0.00 0 48.0772080 -180581.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 2.465304194D+03-1.370207767D+02 6.625676070D+00-2.367046154D-02 1.816683797D-04 -3.498327860D-07 2.816353992D-10 0.000000000D+00-2.289330678D+04-4.106648180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 9.462749170D+04-9.195381350D+02 3.898368760D+00 2.723990689D-02-2.595814219D-05 1.460693926D-08-3.796602190D-12 0.000000000D+00-1.833305395D+04 6.957223240D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13735.106 1.046217413D+06-8.301775020D+03 2.413015417D+01-2.105435367D-03 4.432157350D-07 -4.902727380D-11 2.210270452D-15 0.000000000D+00 2.215788401D+04-1.258866597D+02 C2D6 Ethane-D6 HF298=-110.60 kJ Burcat 1980 from C2H6 3 T11/09 C 2.00D 6.00 0.00 0.00 0.00 0 36.1060120 -110600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 2.976085255D+03-1.964094705D+02 8.980298730D+00-5.965249370D-02 3.257748880D-04 -6.219279310D-07 5.654208290D-10 0.000000000D+00-1.410454484D+04-1.561911489D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 1.854981665D+04 7.836559890D+02-9.617412840D+00 6.361147530D-02-6.716628140D-05 3.981964200D-08-1.025830627D-11 0.000000000D+00-1.714512354D+04 6.968410330D+01 1000.000 5000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12000.551 1.224286358D+06-1.065557155D+04 2.776306012D+01-1.213529093D-03 6.728742520D-08 6.486908940D-12-6.975455440D-16 0.000000000D+00 4.360260410D+04-1.574525459D+02 C2D6N2 Azomethane-D6 CD3N-NCD3 HF298=28.5 kcal Chao Wilhoit & Hall 3 T11/09 C 2.00D 6.00N 2.00 0.00 0.00 0 64.1194920 119244.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 -4.981214480D+03 4.537109300D+02-1.135876801D+01 2.290268056D-01-1.386905428D-03 4.445047230D-06-5.338292990D-09 0.000000000D+00 1.093199354D+04 6.646850610D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 -1.257206540D+05 3.220543860D+03-2.432913164D+01 1.240527561D-01-1.508974561D-04 9.607157210D-08-2.517970063D-11 0.000000000D+00-1.534179148D+03 1.532612042D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.025 4.618644760D+05-9.718109680D+03 3.403939320D+01-2.422278716D-03 5.047938400D-07 -5.526417590D-11 2.464135947D-15 0.000000000D+00 6.182731030D+04-1.860584949D+02 C2D6O dimethylether-D6 CD3OCD3 HF0=-45.9 kcal Burcat from CH3OCH3 Stull Westrum 3 T01/10 C 2.00D 6.00O 1.00 0.00 0.00 0 52.1054120 -208405.704 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 1.129441027D+03-3.825143560D+01 2.766305770D+00 5.618117090D-02-3.710422650D-04 1.308228161D-06-1.431063648D-09 0.000000000D+00-2.678224643D+04 9.146608050D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 5.934671950D+03 1.058945186D+03-9.996680180D+00 7.344529560D-02-8.408665920D-05 5.309066760D-08-1.423686735D-11 0.000000000D+00-3.071803836D+04 7.590337220D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15794.256 1.337933123D+06-1.140874306D+04 3.165996230D+01-2.839176822D-03 5.926742570D-07 -6.488642720D-11 2.872773151D-15 0.000000000D+00 3.543778920D+04-1.755488203D+02 C2F2 Difluoroacetylene ATcT C 2011 HF298=2.86+/-1.55 kJ 3 T 7/11 C 2.00F 2.00 0.00 0.00 0.00 0 62.0182064 2860.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14167.353 -4.737935540D+03 4.431563960D+02-1.177143615D+01 2.292866218D-01-1.362166041D-03 4.143302510D-06-5.068870460D-09 0.000000000D+00-2.658816492D+03 6.490541830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14167.353 -9.350327810D+03-9.840931180D+01 6.298706150D+00 6.920373250D-03-6.271255090D-06 3.519128430D-09-9.196019910D-13 0.000000000D+00-1.263349877D+03-7.233817910D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14167.353 5.489637970D+05-2.938197854D+03 1.237760840D+01-6.713123150D-04 1.366074416D-07 -1.472986364D-11 6.515151440D-16 0.000000000D+00 1.519192877D+04-4.645037480D+01 C2F4 TetraFluoroEthylene ATcT A HF298=-675.34+/-2.0 kJ 3 ATcT/A C 2.00F 4.00 0.00 0.00 0.00 0 100.0150128 -675340.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 3.042265559D+03-1.826446485D+02 8.116504010D+00-5.492560920D-02 6.086383760D-04 -2.146109658D-06 2.731143836D-09 0.000000000D+00-8.257060370D+04-7.834082090D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 1.751041403D+03-3.011854699D+02 5.477017130D+00 2.318849075D-02-2.225600031D-05 1.014359582D-08-1.730778244D-12 0.000000000D+00-8.198858990D+04-2.119878618D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16330.554 -8.998271610D+04-2.790747823D+03 1.806900467D+01-8.295337540D-04 1.844746365D-07 -2.132053658D-11 9.962253940D-16 0.000000000D+00-7.075129560D+04-7.588452740D+01 C2F5 PentaFluooroethane Radical HF298=-215.565+/-2 kcal Burcat G3B3 3 T03/10 C 2.00F 5.00 0.00 0.00 0.00 0 119.0134160 -901923.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 2.492943654D+03-1.577817622D+02 7.537197020D+00-2.634702987D-02 3.780407990D-04 -1.262220111D-06 1.541866536D-09 0.000000000D+00-1.102133199D+05-3.278760670D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 -6.567388820D+04 1.238753134D+03-6.488689510D+00 7.131048820D-02-9.389956540D-05 6.100568280D-08-1.582880191D-11 0.000000000D+00-1.162725024D+05 6.416720630D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18802.792 -6.357085820D+05-1.677181314D+03 2.044419007D+01-1.068689608D-03 2.345014243D-07 -2.608700849D-11 1.168463513D-15 0.000000000D+00-1.067293401D+05-8.338091150D+01 C2F6 HexaFluoroEthane ATcT C HF298=-1350.52+/-1.63 kJ 3 T 6/11 C 2.00F 6.00 0.00 0.00 0.00 0 138.0118192 -1350520.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 -1.365220122D+03 8.578653510D+01 2.208310277D+00 2.077997890D-02 2.281344636D-04 -1.044789672D-06 1.494981284D-09 0.000000000D+00-1.651533953D+05 1.868200649D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 -9.065244700D+04 1.647141402D+03-9.887055230D+00 8.997991150D-02-1.185851382D-04 7.688089070D-08-1.989065654D-11 0.000000000D+00-1.722644414D+05 8.016700840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20228.830 -1.329540385D+06-3.920553560D+02 2.231617200D+01-6.896708310D-04 1.688819928D-07 -2.031100287D-11 9.647900690D-16 0.000000000D+00-1.706231904D+05-9.299024440D+01 C2F6O2 CF3-O-O-F3C HF298=-350.049+/-2. kcal Burcat G3B3 3 T 7/11 C 2.00F 6.00O 2.00 0.00 0.00 0 170.0106192 -1464605.016 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27159.280 3.535060820D+03-2.525822140D+02 1.368808077D+01-8.981350170D-02 8.719713200D-04 -2.659204725D-06 2.991719866D-09 0.000000000D+00-1.786417297D+05-1.841610830D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27159.280 1.060565862D+05-1.325314703D+03 7.549792940D+00 6.182783770D-02-8.572844800D-05 5.696397400D-08-1.497676990D-11 0.000000000D+00-1.725907870D+05-7.190365090D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27159.280 -1.599970607D+06 4.158514160D+02 2.576536619D+01-2.186478196D-04 6.223651760D-08 -8.112554000D-12 4.055027150D-16 0.000000000D+00-1.908660024D+05-9.773338990D+01 C2H ATcT HF298=568.056+/-0.3 kJ REF=ATcT A 3 T 5/10 C 2.00H 1.00 0.00 0.00 0.00 0 25.0293400 568056.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 -3.527428000D+03 2.008506787D+02-3.182503860D-01 2.155138812D-02 9.036752570D-05 -7.580761020D-07 1.361452802D-09 0.000000000D+00 6.636897090D+04 2.171934393D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 1.679230484D+04-5.595422590D+02 8.106207600D+00-7.664159530D-03 1.259504328D-05 -8.265510840D-09 2.101226248D-12 0.000000000D+00 6.939325960D+04-2.052127125D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10452.288 2.890763380D+06-8.656773490D+03 1.363586433D+01-1.774066215D-03 2.495539403D-07 -1.553736899D-11 2.522348310D-16 0.000000000D+00 1.221990836D+05-6.732112870D+01 C2H+ ATcT HF298=1697.1+/-0.317 kJ CAS # 29075-95-4 2 T 2/09 C 2.00H 1.00E -1.00 0.00 0.00 0 25.0287914 1697100.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9677.385 2.164660720D+04-5.944325970D+02 7.054346710D+00-4.007924960D-03 7.635809230D-06 -5.215376520D-09 1.304070797D-12 0.000000000D+00 2.055896063D+05-1.674302743D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9677.385 1.053340763D+06-3.925015360D+03 9.610695560D+00-6.440322420D-04 1.134706801D-07 -1.074282019D-11 4.226911410D-16 0.000000000D+00 2.268568733D+05-3.822808470D+01 C2H- ATcT HF298=274.776+/-0.493 kJ 2 T 2/09 C 2.00H 1.00E 1.00 0.00 0.00 0 25.0298886 274776.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.048 -7.852928620D+03-2.387537686D+02 5.567604310D+00-4.538914770D-04 3.101330769D-06 -2.351956321D-09 5.918126080D-13 0.000000000D+00 3.271891360D+04-7.967614110D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9838.048 9.493095780D+05-3.455735680D+03 8.979391090D+00-2.689320823D-04-1.749801081D-09 6.486905740D-12-4.768098420D-16 0.000000000D+00 5.295714060D+04-3.354529740D+01 C2HBr Bromoacetylene ATcT C 2011 HF298=275.88+/-2.12 kJ 3 T 6/11 C 2.00H 1.00BR 1.00 0.00 0.00 0 104.9333400 275880.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12100.724 -2.315443191D+03 1.752509503D+02-1.234321088D+00 5.188945720D-02-1.905857490D-04 5.808426520D-07-8.625215020D-10 0.000000000D+00 3.117239789D+04 2.766744226D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12100.724 1.284806379D+05-2.176705230D+03 1.556657581D+01-1.477219077D-02 1.871768138D-05 -1.102035758D-08 2.527513385D-12 0.000000000D+00 4.188408170D+04-6.109532870D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12100.724 1.130212794D+06-4.344611380D+03 1.273515548D+01-6.484763940D-04 1.079649706D-07 -9.600552400D-12 3.527028280D-16 0.000000000D+00 5.758672390D+04-5.106092840D+01 C2HBr2 Dibromovinyl Radical Martin & Burcat 3 T02/04 C 2.00H 1.00BR 2.00 0.00 0.00 0 184.8373400 333590.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 4.932906980D+03-2.319617340D+02 5.869416680D+00 4.125564070D-02-3.826477050D-04 1.697982502D-06-2.644336719D-09 0.000000000D+00 3.913197440D+04-2.833572049D-02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 3.316444490D+04-3.811541480D+02 5.414663380D+00 1.789734583D-02-2.250229795D-05 1.502933166D-08-4.089860230D-12 0.000000000D+00 4.016553510D+04 2.888550955D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15542.231 7.264280130D+05-3.899353100D+03 1.512229255D+01-6.534439480D-04 1.158441224D-07 -1.100855835D-11 4.338842380D-16 0.000000000D+00 6.013206730D+04-5.610835090D+01 C2HBr3 Tribromoethylene Burcat (unpublished) 3 T02/04 C 2.00H 1.00BR 3.00 0.00 0.00 0 264.7413400 144180.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 5.355600630D+03-3.055752322D+02 8.816451360D+00-6.414376370D-04 3.257253200D-05 8.828365860D-08-3.480851910D-10 0.000000000D+00 1.619830364D+04-9.292591860D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 3.736211170D+04-5.349894140D+02 6.754593250D+00 2.422651129D-02-3.190252180D-05 2.161810605D-08-5.895798080D-12 0.000000000D+00 1.766555756D+04-2.758392412D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18417.881 5.640849850D+05-3.819887260D+03 1.811064320D+01-6.590022760D-04 1.183550270D-07 -1.138408336D-11 4.538041140D-16 0.000000000D+00 3.552475430D+04-6.961390060D+01 C2HBr4 1,1-2,2-TertraBromoethyl Radical CHBr2CBr2* Martin & Burcat JPC A 2004 3 A04/05 C 2.00H 1.00BR 4.00 0.00 0.00 0 344.6453400 218823.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 4.632646880D+03-3.384527330D+02 1.193509870D+01-2.015992223D-02 2.361455988D-04 -7.497643940D-07 9.041293350D-10 0.000000000D+00 2.457272574D+04-1.762217756D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 -1.189711587D+04 2.332235709D+02 4.042879660D+00 4.135554240D-02-5.635837370D-05 3.870471780D-08-1.062399744D-11 0.000000000D+00 2.233245612D+04 1.865536667D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23519.212 1.330971401D+06-6.830465270D+03 2.535267889D+01-3.118008383D-03 6.786536230D-07 -7.507901200D-11 3.343927560D-15 0.000000000D+00 6.195367320D+04-1.087149653D+02 C2HBr4 1,1-1,2-TertraBromoethyl Radical CBr3CHBr* Martin & Burcat JPC A 2004 3 A04/05 C 2.00H 1.00BR 4.00 0.00 0.00 0 344.6453400 243634.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 5.737426990D+03-3.440862500D+02 9.699230040D+00 2.238863812D-02-2.266975291D-05 5.353457060D-08-1.319194608D-10 0.000000000D+00 2.755059885D+04-1.210401909D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 3.696626600D+04-7.717982630D+02 1.138937576D+01 2.302568451D-02-3.325497660D-05 2.398127842D-08-6.844851700D-12 0.000000000D+00 2.965417076D+04-2.269407297D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24421.988 1.471919429D+06-6.860060640D+03 2.553452199D+01-3.211326490D-03 7.008436240D-07 -7.768510170D-11 3.465572580D-15 0.000000000D+00 6.544518040D+04-1.102093912D+02 C2HBr5 Pentabromo ethane Burcat (unpublished) 3 T02/04 C 2.00H 1.00BR 5.00 0.00 0.00 0 424.5493400 113093.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 1.237217807D+04-7.212719980D+02 1.635119491D+01 4.532096890D-03-1.504367730D-04 1.045114796D-06-1.910940474D-09 0.000000000D+00 1.282769702D+04-4.286252660D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 3.332471520D+04-4.507915790D+02 9.040141720D+00 3.738996840D-02-5.349282180D-05 3.828360990D-08-1.084372267D-11 0.000000000D+00 1.232703089D+04-9.097546570D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 27231.045 1.510353076D+06-7.337810290D+03 2.816638871D+01-2.941899237D-03 6.281907920D-07 -6.853272860D-11 3.018391363D-15 0.000000000D+00 5.179593590D+04-1.240217611D+02 C2HCl ChloroAcetylen HF298=54.324 kcal Burcat G3B3 3 T05/08 C 2.00H 1.00CL 1.00 0.00 0.00 0 60.4820400 227291.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11976.776 -2.846896671D+03 1.978197497D+02-1.416621851D+00 4.879774210D-02-1.425711774D-04 3.319740350D-07-4.248091840D-10 0.000000000D+00 2.525588025D+04 2.766175087D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11976.776 1.227215509D+05-2.039734407D+03 1.445761028D+01-1.133067021D-02 1.312341062D-05 -6.711710120D-09 1.261040671D-12 0.000000000D+00 3.545973660D+04-5.641860950D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11976.776 1.184883814D+06-4.385949090D+03 1.252929707D+01-5.108207480D-04 6.976986260D-08 -4.613960350D-12 1.014066428D-16 0.000000000D+00 5.217399160D+04-5.112692030D+01 C2HCLF 1,1-ChloroFluoroVinyl Radical Burcat G3B3 calc HF298=101.872 kJ 3 A12/04 C 2.00H 1.00CL 1.00F 1.00 0.00 0 79.4804432 101872.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 1.111959021D+03-1.218311975D+02 8.947790870D+00-9.436211250D-02 8.402462080D-04 -2.850874332D-06 3.628864470D-09 0.000000000D+00 1.098936070D+04-7.718220540D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 9.136532340D+04-1.440645502D+03 9.649494260D+00 8.968292090D-03-1.215303879D-05 8.627407730D-09-2.442366068D-12 0.000000000D+00 1.758284308D+04-2.669288347D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13316.602 7.401564100D+05-3.939993780D+03 1.497277572D+01-5.537119320D-04 8.850900000D-08 -7.484725390D-12 2.583427800D-16 0.000000000D+00 3.252392330D+04-5.997089030D+01 C2HClF2 1,1-ChlorodifluoroEthylene cis FC-1131 HF298=-323.569 kJ Gurvich 79 3 T 5/10 C 2.00H 1.00CL 1.00F 2.00 0.00 0 98.4788464 -323569.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 -2.511009230D+03 2.087317173D+02-2.283351344D+00 7.669008620D-02-2.786605875D-04 6.736263070D-07-6.529178160D-10 0.000000000D+00-4.139896930D+04 3.520453670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 -7.043979490D+03 4.210247300D+02-2.557911440D+00 5.155543820D-02-7.033653190D-05 4.822842630D-08-1.318674537D-11 0.000000000D+00-4.233513930D+04 3.993632990D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15346.036 2.989323305D+05-3.590330370D+03 1.786627739D+01-5.388158880D-04 8.785155250D-08 -7.519155050D-12 2.606698236D-16 0.000000000D+00-2.274997479D+04-7.534337590D+01 C2HClF2 1,2-ChlorodifluoroEthylene trans HF298=-323.103 kJ Gurvich 79 3 T 5/10 C 2.00H 1.00CL 1.00F 2.00 0.00 0 98.4788464 -323103.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 -6.594903080D+02 5.673291180D+01 2.350965180D+00 1.260527088D-02 1.336549085D-04 -5.892063590D-07 8.536836920D-10 0.000000000D+00-4.085854030D+04 1.714972521D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 -1.929046657D+03 3.061090182D+02-2.024737538D+00 5.030648840D-02-6.833159870D-05 4.652853000D-08-1.262957882D-11 0.000000000D+00-4.172526490D+04 3.671531690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15184.483 2.570715793D+05-3.472301460D+03 1.781907690D+01-5.310731530D-04 8.791509660D-08 -7.679200270D-12 2.735689224D-16 0.000000000D+00-2.348938577D+04-7.502739590D+01 C2HClF4 CF2CLCHF2 FC-124A Burcat G3B3 HF298=-217.112+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 1.00F 4.00 0.00 0 136.4756528 -908396.608 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 -2.900155732D+03 1.889384937D+02-1.007962104D+00 6.680798660D-02-6.053153430D-05 -3.238596560D-07 8.518298190D-10 0.000000000D+00-1.122289091D+05 3.164396960D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 -1.491547344D+05 2.340107696D+03-1.101431995D+01 7.973121050D-02-9.378495640D-05 5.574682750D-08-1.347234848D-11 0.000000000D+00-1.226227395D+05 9.100275350D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19610.405 -5.494072550D+05-3.550774990D+03 2.487940968D+01-1.739744910D-03 4.029345580D-07 -4.726938370D-11 2.218453523D-15 0.000000000D+00-9.763082070D+04-1.134269553D+02 C2HClF4 CF3CHCLF FC-124 Burcat G3B3 HF298=-222.446+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 1.00F 4.00 0.00 0 136.4756528 -930714.064 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 -1.091375746D+03 7.763784500D+01 1.609375904D+00 4.294141080D-02 2.958545236D-06 -2.554351609D-07 4.836638780D-10 0.000000000D+00-1.145200912D+05 2.074938229D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 -1.219590139D+05 2.036897303D+03-1.026664134D+01 7.947573750D-02-9.470401480D-05 5.667685900D-08-1.374124519D-11 0.000000000D+00-1.236932683D+05 8.597079170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19423.761 -8.774103860D+05-2.418441244D+03 2.358852113D+01-1.185773608D-03 2.806638387D-07 -3.352215910D-11 1.595888659D-15 0.000000000D+00-1.074292707D+05-1.040885279D+02 C2HCl2F3 CF3-CHCL2 FC-123 Burcat G3B3 HF298=-181.035+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -757450.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 -1.223002718D+03 1.256951490D+02-9.284461620D-01 9.205938910D-02-3.641991160D-04 1.044068034D-06-1.271494363D-09 0.000000000D+00-9.388456560D+04 3.011466652D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 -6.258129440D+04 1.180521794D+03-5.584428320D+00 7.081527970D-02-8.744882020D-05 5.433566790D-08-1.369735767D-11 0.000000000D+00-9.884669160D+04 6.014067570D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20188.859 -9.181999380D+05-2.159809626D+03 2.359088278D+01-1.240342814D-03 3.003591435D-07 -3.635254170D-11 1.744897218D-15 0.000000000D+00-8.817215990D+04-1.022831103D+02 C2HCl2F3 CF2CL-CHCLF FC-123A Burcat G3B3 HF298=-171.944+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -719413.696 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 -4.221252830D+03 2.964562865D+02-3.781507970D+00 1.070885807D-01-3.100111324D-04 4.575246410D-07-1.028591576D-10 0.000000000D+00-8.997002390D+04 4.464726410D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 -1.278369944D+05 2.191139321D+03-1.145222766D+01 8.977155770D-02-1.186042993D-04 7.788803690D-08-2.040780384D-11 0.000000000D+00-9.911009070D+04 9.383204150D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20709.593 -5.126648240D+05-2.096525245D+03 2.216300295D+01-3.487619110D-04 5.845457700D-08 -5.120947830D-12 1.815313862D-16 0.000000000D+00-8.259441070D+04-9.120249140D+01 C2HCl2F3 CFCL2-CHF2 Burcat G3B3 HF298=-169.690+/-2 kcal 3 T 5/10 C 2.00H 1.00CL 2.00F 3.00 0.00 0 152.9299496 -709982.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 -5.593557750D+03 3.889321120D+02-6.742977670D+00 1.442542353D-01-5.089423340D-04 9.374504460D-07-5.405736830D-10 0.000000000D+00-8.912037830D+04 5.583083620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 -1.142486355D+05 1.765160067D+03-7.054427750D+00 7.155623170D-02-8.584895460D-05 5.224959940D-08-1.297394862D-11 0.000000000D+00-9.624703120D+04 7.123117770D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20664.925 -7.164398160D+05-2.897149529D+03 2.449687322D+01-1.655432063D-03 3.969727020D-07 -4.768927680D-11 2.276304542D-15 0.000000000D+00-7.785816290D+04-1.074038199D+02 C2HCl3 Trichloroethylene HF298=-2.683 kcal Burcat G3B3 3 T05/08 C 2.00CL 4.00 0.00 0.00 0.00 0 165.8322000 -11225.672 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 -3.329556360D+02 8.905887420D+01-5.543085700D-01 7.912797330D-02-3.516105410D-04 1.036505172D-06-1.277674029D-09 0.000000000D+00-3.552285050D+03 2.827066375D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 3.207460250D+04-4.317615960D+02 4.755612030D+00 2.905771382D-02-3.773055040D-05 2.518080210D-08-6.774009210D-12 0.000000000D+00-1.205175211D+03 3.862968410D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16560.025 5.929275060D+05-4.146788020D+03 1.819845851D+01-6.577441370D-04 1.130158173D-07 -1.038304804D-11 3.947112130D-16 0.000000000D+00 1.876144700D+04-7.493438970D+01 C2HCl4 TertraChloroethyl Radical CHCl2-CCl2* Burcat G3B3 calc HF298=21.824 kJ 3 A04/05 C 2.00H 1.00CL 4.00 0.00 0.00 0 166.8401400 21823.744 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 -7.574701770D+03 5.562291840D+02-1.175320597D+01 2.229994778D-01-1.133144167D-03 3.232364760D-06-3.758286910D-09 0.000000000D+00-1.587716295D+03 7.663080720D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 2.023767980D+04-2.524016026D+02 4.321677220D+00 4.157897000D-02-5.494109750D-05 3.625348390D-08-9.643041670D-12 0.000000000D+00 1.412484788D+03 9.509021280D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20418.543 -2.006188962D+05-2.701072086D+03 2.130127793D+01-1.298434336D-03 2.630025954D-07 -2.750065822D-11 1.173496289D-15 0.000000000D+00 1.130558253D+04-8.538304190D+01 C2HCl5 Pentachloro ethane Burcat G3B3 calc HF298=-160.45 kJ 3 A04/05 C 2.00H 1.00CL 5.00 0.00 0.00 0 202.2928400 -160410.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 -5.427726820D+03 4.949246680D+02-1.333264176D+01 2.887244836D-01-1.671896357D-03 5.184801070D-06-6.352973530D-09 0.000000000D+00-2.348105730D+04 7.821051330D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 4.101008270D+03 3.282240600D+02-4.889904870D-01 6.547438580D-02-9.100870770D-05 6.352159710D-08-1.773430748D-11 0.000000000D+00-2.322655312D+04 3.360129500D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22715.892 5.075054840D+05-6.159777270D+03 2.839131044D+01-3.314839910D-03 7.548897080D-07 -8.677940830D-11 3.993269560D-15 0.000000000D+00 9.375256910D+03-1.324574113D+02 C2HF Fluoroacetylen ATcT C 2011 HF298=104.419+/-0.93 kJ 3 T 7/11 C 2.00H 1.00F 1.00 0.00 0.00 0 44.0277432 104419.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 -9.382769040D+02 2.376070314D+01 4.435453020D+00-4.119801060D-02 5.013996830D-04 -1.916939990D-06 2.636934576D-09 0.000000000D+00 1.105700608D+04 4.426850940D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 8.316951360D+04-1.413605008D+03 1.063759303D+01-2.660166122D-03 2.963724525D-06 -5.113308180D-10-2.942057464D-13 0.000000000D+00 1.781335359D+04-3.636397100D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11445.908 1.180203239D+06-4.682399100D+03 1.288952407D+01-6.848697080D-04 1.121267369D-07 -9.754351460D-12 3.485211350D-16 0.000000000D+00 3.901706530D+04-5.543036500D+01 C2HF2(E) DiFluoroEthylen Radical CHF=CF Zachariah et al. JPC 100 (1996),8737 3 T 6/02 C 2.00H 1.00F 2.00 0.00 0.00 0 63.0261464 -42500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 -4.335605430D+03 3.012909580D+02-3.717306950D+00 8.500098310D-02-3.612609530D-04 9.051590700D-07-9.369338820D-10 0.000000000D+00-7.669035800D+03 4.033150810D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 -7.011290910D+04 1.161857792D+03-4.412859400D+00 4.004923890D-02-4.762624620D-05 2.953352052D-08-7.486486470D-12 0.000000000D+00-1.206492678D+04 5.217826080D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13183.490 6.240426590D+05-4.311879500D+03 1.553523114D+01-8.444472000D-04 1.618557993D-07 -1.659409750D-11 7.034267530D-16 0.000000000D+00 1.689994231D+04-6.576705060D+01 C2HF3 TriFluoroEthylem HF298=-487.84+/-8.21 kJ ATcT C 3 T 6/11 C 2.00H 1.00F 3.00 0.00 0.00 0 82.0245496 -487840.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 -5.908685390D+02 6.895462500D+01 1.618717107D+00 2.777587640D-02-3.927622560D-05 1.460841115D-07-2.947094911D-10 0.000000000D+00-6.059182850D+04 1.894681741D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 -1.948920656D+04 4.467897370D+02-1.584380484D+00 4.080013840D-02-4.786579470D-05 2.924567609D-08-7.323035860D-12 0.000000000D+00-6.225682810D+04 3.533434490D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14327.512 6.508331700D+05-5.160935310D+03 1.905943345D+01-1.028866593D-03 1.991762351D-07 -2.061899060D-11 8.820020810D-16 0.000000000D+00-3.274889160D+04-8.681966190D+01 C2HF5 PentaFluoroEthane Burcat G3B3 calc HF298=-1120.0 kJ 3 A 4/05 C 2.00H 1.00F 5.00 0.00 0.00 0 120.0213560 -1120000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 -2.533785305D+02 9.423281620D+00 4.090121910D+00 1.059735928D-03 2.897289838D-04 -1.215357536D-06 1.763995389D-09 0.000000000D+00-1.370056101D+05 1.106710459D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 -1.514737603D+05 2.698607531D+03-1.591958525D+01 9.847467120D-02-1.268450925D-04 8.226417550D-08-2.144350570D-11 0.000000000D+00-1.492501373D+05 1.147428955D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18775.693 3.775628960D+03-4.663766320D+03 2.501348153D+01-1.570852442D-03 3.293283320D-07 -3.574596240D-11 1.576263773D-15 0.000000000D+00-1.152532257D+05-1.167671119D+02 HCCN singlet HC**-CN Burcat G3B3 HF298=125.849+/-2 kcal 3 T04/09 C 2.00H 1.00N 1.00 0.00 0.00 0 39.0360800 526552.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 -1.004324786D+03 5.510028320D+01 2.370647701D+00 3.153946998D-02-1.274985646D-04 2.457566108D-07-1.112208647D-10 0.000000000D+00 6.160005100D+04 1.138336827D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 -5.308394890D+04 8.675839890D+02-9.010127180D-01 2.184983050D-02-2.437902437D-05 1.480822516D-08-3.742198620D-12 0.000000000D+00 5.769349650D+04 3.257749470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12848.288 9.113930830D+05-4.105895870D+03 1.221280852D+01-6.764713150D-04 1.193485120D-07 -1.130798837D-11 4.450212000D-16 0.000000000D+00 8.595311520D+04-4.821951570D+01 HCCN Triplet H-C*=C=N* Burcat G3B3 HF298=113.896+/-2. kcal 3 T04/09 C 2.00H 1.00N 1.00 0.00 0.00 0 39.0360800 476540.864 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 1.444722334D+02-6.506094590D+01 7.665558230D+00-8.032333890D-02 7.734741410D-04 -2.898715151D-06 3.983838040D-09 0.000000000D+00 5.600284850D+04-6.706673180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 5.202857670D+03-3.680133870D+02 6.640745630D+00 2.030950735D-03 2.265863705D-06 -3.371785520D-09 1.238915905D-12 0.000000000D+00 5.734445970D+04-9.902991560D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12123.433 1.051259397D+06-4.247029270D+03 1.217269228D+01-6.321939730D-04 1.064324156D-07 -9.644668980D-12 3.637334340D-16 0.000000000D+00 8.111242010D+04-4.854052810D+01 NCCHO HF298=10.545 kcal Burcat G3B3 calc (unpublished) 3 T06/04 C 2.00H 1.00N 1.00O 1.00 0.00 0 55.0354800 44120.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 -2.871303929D+03 2.388436734D+02-3.444771780D+00 1.027265465D-01-5.803570490D-04 1.788226593D-06-2.193997988D-09 0.000000000D+00 3.018929605D+03 3.667728430D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 -6.216839880D+03 1.457541882D+02 2.453363662D+00 1.629360013D-02-1.326140511D-05 6.436631530D-09-1.476985145D-12 0.000000000D+00 3.104590991D+03 1.473893214D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12984.389 1.371546533D+06-6.787620760D+03 1.720583365D+01-1.468679208D-03 2.935042212D-07 -3.120732516D-11 1.365286424D-15 0.000000000D+00 4.330806790D+04-8.064083020D+01 C2H(NO2) NitroAcetylene HCC-NO2 G3B3 calcc HF298=66.6 kcal Politzer JPC A 108 3 A 1/05 C 2.00H 1.00N 1.00O 2.00 0.00 0 71.0348800 278654.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 1.528136898D+03-2.885288256D+01 2.523027774D+00 4.333544530D-02-3.108153406D-04 1.494919919D-06-2.492062273D-09 0.000000000D+00 3.195550620D+04 1.291766048D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 1.037378870D+05-1.352212912D+03 7.992676400D+00 1.759715625D-02-2.052445455D-05 1.320941877D-08-3.553434690D-12 0.000000000D+00 3.855828300D+04-1.910378754D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14413.741 1.046685413D+06-5.923041610D+03 1.915075450D+01-9.531218150D-04 1.666660502D-07 -1.566759229D-11 6.121907720D-16 0.000000000D+00 6.489087950D+04-8.855584720D+01 NO2-HC=C*NO2 1,2-Dinitroethylene rad HF298=78.489 kcal Burcat G3B3 3 T 3/08 C 2.00H 1.00N 2.00O 4.00 0.00 0 117.0404200 328397.976 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 2.591776412D+03-2.057697611D+02 8.864261580D+00-3.781222990D-03 4.227622850D-05 3.791387260D-07-1.065042332D-09 0.000000000D+00 3.757062290D+04-8.627550070D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 -7.308761040D+04 1.672483381D+03-1.032413791D+01 8.917090520D-02-1.098929510D-04 6.766674140D-08-1.676991475D-11 0.000000000D+00 2.968256587D+04 8.634819450D+01 1000.000 3500.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21386.175 6.609278220D+04-5.579254610D+03 2.893146875D+01-2.433384282D-03 5.195322610D-07 -5.694410010D-11 2.527909528D-15 0.000000000D+00 6.323378750D+04-1.372225784D+02 HCCO Ketenyl rad. HF298=178.24 kJ REF=ATcT A 2005 Szalay,2005 Jacox,1998 p156. 3 T 4/09 H 1.00C 2.00O 1.00 0.00 0.00 0 41.0287400 178242.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 4.471092490D+03-3.284621700D+02 1.352790005D+01-1.364288498D-01 9.735570570D-04 -3.059005685D-06 3.690713520D-09 0.000000000D+00 2.106699572D+04-3.134427583D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 7.016520660D+04-1.172664800D+03 9.501204160D+00-2.454478263D-03 5.342604350D-06 -3.660407630D-09 8.996240410D-13 0.000000000D+00 2.559008668D+04-2.751164688D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11664.994 1.088558596D+06-4.483467930D+03 1.244931450D+01-6.268550130D-04 1.089564140D-07 -1.101674967D-11 5.572653560D-16 0.000000000D+00 4.662879090D+04-5.088057430D+01 C2H2 Vinylidene HF298=412.272+/-0.61 kJ ATcT C 2011 3 T 7/11 C 2.00H 2.00 0.00 0.00 0.00 0 26.0372800 412272.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 2.962079897D+02-3.609678670D+01 5.498669130D+00-2.806678876D-02 2.410143713D-04 -8.033792000D-07 1.031211323D-09 0.000000000D+00 4.837522320D+04-2.135736539D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 -1.466841941D+04 2.787750955D+02 1.277356620D+00 1.395006665D-02-1.476619664D-05 9.493454010D-09-2.576684662D-12 0.000000000D+00 4.705912920D+04 1.657551348D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10874.168 1.888962006D+06-6.756678930D+03 1.325928388D+01-8.694797760D-04 1.296687092D-07 -9.950996800D-12 2.977541448D-16 0.000000000D+00 8.988496660D+04-6.238117680D+01 C2H2- Vinylidene anion HF298=359.01+/-1.87 kJ REF=ATcT A 2005 2 T 1/11 C 2.00H 2.00E 1.00 0.00 0.00 0 26.0378286 359010.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10340.970 -2.370308685D+04 6.775938030D+02-2.379797706D+00 2.352040763D-02-2.601162572D-05 1.657935472D-08-4.509741390D-12 0.000000000D+00 3.910187990D+04 3.669797330D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10340.970 1.340901378D+06-6.195459930D+03 1.377065631D+01-1.291546243D-03 2.532518361D-07 -2.645392296D-11 1.138847621D-15 0.000000000D+00 7.869369740D+04-6.496909760D+01 C2H2+ Acetylene cation HF298=1333,918+/-0.193 kJ REF=ATcT C 2011 2 T 9/11 C 2.00H 2.00E -1.00 0.00 0.00 0 26.0367314 1333918.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9854.227 2.267593438D+05-2.872198627D+03 1.503683991D+01-1.333286545D-02 1.542504035D-05 -7.936747990D-09 1.556628684D-12 0.000000000D+00 1.735457700D+05-6.584159120D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 9854.227 1.962878019D+06-6.873460160D+03 1.374620257D+01-8.461309130D-04 1.228086757D-07 -9.100443390D-12 2.584701452D-16 0.000000000D+00 2.013990003D+05-6.714846180D+01 C2H2Br2 DiBromoethylene-trans Burcat G3B3 HF298=23.73 kcal 3 T 5/08 C 2.00H 2.00BR 2.00 0.00 0.00 0 185.8452800 99286.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 2.652404374D+03-4.680933460D+01 5.409201270D-01 1.062665885D-01-7.914025560D-04 2.965448609D-06-4.144956590D-09 0.000000000D+00 1.040038940D+04 1.994172571D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 -3.118732606D+04 8.653727510D+02-3.695485390D+00 4.647129340D-02-5.969395080D-05 4.016459330D-08-1.090953707D-11 0.000000000D+00 6.395659220D+03 4.999748590D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15373.379 1.503138942D+06-6.955211250D+03 1.942509612D+01-9.336303250D-04 1.426288651D-07 -1.127525183D-11 3.517504310D-16 0.000000000D+00 5.045100910D+04-8.861613610D+01 C2H2Br4 1,1,2,2-TetraBromoethane Burcat G3B3 HF298=7.82 kcal 3 T 5/08 C 2.00H 2.00BR 4.00 0.00 0.00 0 345.6532800 32718.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 6.991185220D+03-3.546748390D+02 8.024521630D+00 6.461743890D-02-4.813965890D-04 1.948609068D-06-2.873150300D-09 0.000000000D+00 2.456748717D+03-8.362893180D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 -6.131773910D+04 1.211967931D+03-3.121795831D+00 6.304327010D-02-8.413527620D-05 5.781646010D-08-1.593227485D-11 0.000000000D+00-4.410528040D+03 5.394202040D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23088.981 2.317615760D+06-1.043835229D+04 2.968708603D+01-3.372868920D-03 6.991016350D-07 -7.479609970D-11 3.247341450D-15 0.000000000D+00 6.185273780D+04-1.438424050D+02 CHCL=CH* Burcat G3B3 calc. HF298=65.671 kcal 3 A 8/05 C 2.00H 2.00CL 1.00 0.00 0.00 0 61.4899800 274767.464 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 -5.482272030D+02 3.351023420D+01 3.360466020D+00 2.639980437D-03 1.892222120D-05 1.278392709D-07-3.732426500D-10 0.000000000D+00 3.148964680D+04 1.143013004D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 4.925550270D+04-4.186316010D+02 2.206310563D+00 2.531034179D-02-3.414513470D-05 2.437903256D-08-6.945611260D-12 0.000000000D+00 3.407113430D+04 1.256369941D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11996.018 1.591893593D+06-6.572857800D+03 1.611616762D+01-8.058388360D-04 1.139675003D-07 -7.967271830D-12 1.980388369D-16 0.000000000D+00 7.056178150D+04-7.352591910D+01 CH2=CCL2 1,1 Dichloroethylene HF298=2.2+/-1.4 kJ Webbook 2000 3 T10/10 C 2.00H 2.00CL 2.00 0.00 0.00 0 96.9426800 2200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 -1.700605013D+03 8.975332260D+01 2.828783542D+00-1.082984078D-02 2.982147751D-04 -1.124696942D-06 1.503785111D-09 0.000000000D+00-1.727513887D+03 1.582490391D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 4.664317910D+04-5.837106060D+02 3.788512040D+00 2.805004827D-02-3.557635620D-05 2.423597897D-08-6.714504400D-12 0.000000000D+00 1.640095672D+03 4.417158940D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13872.080 1.456789829D+06-7.069797770D+03 1.985716633D+01-1.189270833D-03 2.109884930D-07 -2.005521681D-11 7.904018610D-16 0.000000000D+00 3.919738510D+04-9.461001860D+01 C2H2Cl3 1,1,1-Trichloroethane radical Burcat G3B3 HF298=17.176 kcal 3 T 8/08 C 2.00H 2.00CL 3.00 0.00 0.00 0 132.3953800 71864.384 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 -8.211007630D+03 5.833390690D+02-1.123381782D+01 1.653202461D-01-5.633492620D-04 1.058614192D-06-7.933051090D-10 0.000000000D+00 4.556867710D+03 7.373032420D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 3.953862950D+04-8.296210540D+02 7.258074070D+00 3.454697320D-02-5.229066990D-05 3.859677030D-08-1.104382024D-11 0.000000000D+00 1.019413346D+04-1.237289320D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18441.487 1.061433894D+06-4.921852600D+03 2.049266963D+01-3.797201680D-04 2.267283376D-08 2.315069739D-12-2.736374262D-16 0.000000000D+00 3.371503750D+04-8.850157070D+01 C2H2F2 1,1 cis & trans in equil. ATcT C 2011 HF298=-332.93+/-2.3 kJ 3 T 6/11 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -332930.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 3.638795860D+03-2.669544815D+02 1.171970315D+01-1.093561346D-01 7.526982140D-04 -2.110617473D-06 2.301297519D-09 0.000000000D+00-4.070338820D+04-2.238732666D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 6.024635980D+04-7.224445820D+02 4.375689930D+00 1.750202090D-02-5.781961490D-06 -4.112110770D-09 2.427296040D-12 0.000000000D+00-3.774824040D+04 5.390302510D-02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.683 -6.880265080D+05-3.270996440D+03 1.866031361D+01-1.217793853D-03 3.009764163D-07 -3.759688970D-11 1.860053267D-15 0.000000000D+00-2.837764424D+04-8.661693640D+01 C2H2F2 1,1 DiFluoroethylene FC-1132a Gurvich,1991 HF298=-336.4+/-4 kJ 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -336400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 3.863475060D+03-2.822023679D+02 1.213245342D+01-1.150591172D-01 7.951722010D-04 -2.272354093D-06 2.547853319D-09 0.000000000D+00-4.107119010D+04-2.402367947D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 3.629904640D+04-1.525540113D+02-6.511988010D-01 3.844715290D-02-4.777957090D-05 3.158840363D-08-8.522908780D-12 0.000000000D+00-4.061942280D+04 2.579833878D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12476.149 1.467562283D+06-7.581205180D+03 2.016222600D+01-1.292963501D-03 2.313040404D-07 -2.218294569D-11 8.823901970D-16 0.000000000D+00 1.378041556D+03-1.005481325D+02 C2H2F2 cis-DiFluoroEthylene Gurvich,1991 HF287=-306.4+/-5. kJ 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -306500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 -2.115462509D+02 4.957358570D+01 1.692705616D+00 3.911588830D-02-2.482906285D-04 1.002570103D-06-1.415555189D-09 0.000000000D+00-3.851327880D+04 1.614044632D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 -6.286254670D+04 1.545872687D+03-1.013865480D+01 6.117946410D-02-7.625229350D-05 4.984717720D-08-1.325846339D-11 0.000000000D+00-4.499682740D+04 7.965130060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12701.039 1.411303353D+06-7.639075480D+03 2.016295184D+01-1.280876337D-03 2.265435464D-07 -2.144850085D-11 8.413236680D-16 0.000000000D+00 5.175626060D+03-1.005836769D+02 C2H2F2 trans-DiFluoroEthylene Gurvich,1991 HF298=-303.6+/-5 kJ 3 RUS 91 C 2.00H 2.00F 2.00 0.00 0.00 0 64.0340864 -303600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 -4.335418010D+03 2.737050739D+02-2.224273103D+00 5.792743840D-02-1.736257851D-04 2.759529626D-07-4.400309040D-11 0.000000000D+00-3.898441490D+04 3.389833080D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 -1.039163020D+05 1.939584127D+03-1.092994874D+01 6.134250840D-02-7.469611260D-05 4.785499530D-08-1.251227641D-11 0.000000000D+00-4.681043020D+04 8.504245490D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12955.411 1.452325436D+06-7.675216720D+03 2.021430428D+01-1.309218665D-03 2.342044291D-07 -2.245813433D-11 8.931373570D-16 0.000000000D+00 5.834070480D+03-1.009136760D+02 C2H2F3 1,1,1-TrifluoroEthyl CF3CH2* HF298=-123.6 kcal Chen Rauk Tschuikov-Roux 3 T 5/10 C 2.00H 2.00F 3.00 0.00 0.00 0 83.0324896 -517142.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 -3.099961512D+02-2.593390250D+01 7.078153370D+00-6.959155970D-02 7.471721370D-04 -2.671314929D-06 3.551775130D-09 0.000000000D+00-6.404951220D+04-2.900186293D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 -2.040969548D+04 4.902207560D+02-2.686444997D+00 5.114526560D-02-6.458993170D-05 4.248333870D-08-1.131917523D-11 0.000000000D+00-6.603936110D+04 4.005176820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15615.985 1.260058169D+06-7.196053820D+03 2.248052590D+01-1.245063150D-03 2.241563249D-07 -2.162491357D-11 8.649555210D-16 0.000000000D+00-2.387825916D+04-1.095199526D+02 C2H2F4 CF3-CFH2 1,1,1,2 TetraFluoroEthane HFC-134a Zachariah 1996 3 T 5/03 C 2.00H 2.00F 4.00 0.00 0.00 0 102.0308928 -913300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 1.126052808D+03-8.128232020D+01 5.848936590D+00-1.694763396D-02 3.011967478D-04 -1.047574273D-06 1.415941580D-09 0.000000000D+00-1.116171330D+05 2.541986397D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 -1.283973875D+05 2.529316853D+03-1.630989335D+01 9.601052750D-02-1.231423322D-04 8.059691160D-08-2.125747297D-11 0.000000000D+00-1.231516473D+05 1.148420252D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16937.323 5.168435080D+05-6.103534560D+03 2.457199159D+01-7.746286500D-04 9.435001330D-08 -6.570150990D-12 2.083024595D-16 0.000000000D+00-8.054164820D+04-1.191500403D+02 C2H2F4 CHF2-CHF2 1,1,2,2 TetraFluoroEthane HFC-134 Zachariah 1996 3 T 5/03 C 2.00H 2.00F 4.00 0.00 0.00 0 102.0308928 -883300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 2.969174082D+02 1.003033845D+01 2.339912220D+00 4.496831970D-02-1.456859413D-04 3.873582560D-07-3.762588070D-10 0.000000000D+00-1.082891978D+05 1.475527029D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 -2.375905832D+05 4.175886520D+03-2.432149737D+01 1.115957395D-01-1.386857006D-04 8.839484900D-08-2.280263654D-11 0.000000000D+00-1.274726331D+05 1.610619314D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17130.423 7.933510980D+05-7.141667700D+03 2.542974515D+01-1.090808727D-03 1.362200159D-07 -7.925687190D-12 1.357819787D-16 0.000000000D+00-7.040459930D+04-1.263670737D+02 C2H2I2 DiIodoethylene-trans HF298=207.430+/-0.43 kJ ATcT C 2011 3 T 9/11 C 2.00H 2.00I 2.00 0.00 0.00 0 279.8462200 207430.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.272 7.604887950D+03-4.450296290D+02 1.183686134D+01-2.839220490D-02 4.446477390D-05 3.653327120D-07-9.246115040D-10 0.000000000D+00 2.455573814D+04-2.403861181D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.272 -2.032470375D+04 6.685387540D+02-1.928341760D+00 4.138395700D-02-5.263259910D-05 3.536816470D-08-9.624068510D-12 0.000000000D+00 2.020592182D+04 4.261315040D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16085.272 1.545880645D+06-7.029200720D+03 1.955408566D+01-1.002834269D-03 1.604536430D-07 -1.352126200D-11 4.627081700D-16 0.000000000D+00 6.398002690D+04-8.731881040D+01 CH2CN Methyl-Cyanid Radical MELIUS A66S 3 T01/03 C 2.00H 2.00N 1.00 0.00 0.00 0 40.0440200 257776.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 -2.100455061D+03 1.025029481D+02 2.814725636D+00-1.245952654D-02 3.025178153D-04 -1.324826167D-06 2.008709315D-09 0.000000000D+00 2.913826790D+04 1.311707214D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 -3.693721460D+03 7.902406330D+01 2.022406508D+00 1.957375619D-02-2.106660784D-05 1.343219698D-08-3.666510380D-12 0.000000000D+00 2.922887882D+04 1.447901336D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12356.289 1.745376887D+06-7.458452000D+03 1.720148106D+01-1.341338527D-03 2.468771780D-07 -2.437053814D-11 9.977513240D-16 0.000000000D+00 7.384960760D+04-8.321026210D+01 CH2NC Methylene Isocyanate radical Janoshchek & Rossi Int J Chem Kin 36,2004,661 3 A12/04 C 2.00H 2.00N 1.00 0.00 0.00 0 40.0440200 358230.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 -3.343233910D+03 2.092116186D+02-6.000070670D-01 3.711717460D-02-1.986677730D-05 -3.205013350D-07 7.437433370D-10 0.000000000D+00 4.087517110D+04 2.617671553D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 -4.857828990D+04 6.475317090D+02 8.128495810D-02 2.128747218D-02-2.092883102D-05 1.215971750D-08-3.057823672D-12 0.000000000D+00 3.842453550D+04 2.679198230D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12550.171 2.039433927D+06-8.117870280D+03 1.731240468D+01-1.298527013D-03 2.255518692D-07 -2.103452124D-11 8.147068920D-16 0.000000000D+00 9.050567890D+04-8.465337300D+01 NCCH2O Cyanomethoxy Radical Burcat G3B3 calc HF298=41.974 kcal 3 T06/04 C 2.00H 2.00N 1.00O 1.00 0.00 0 56.0434200 175619.216 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 -1.094898324D+03 1.051460934D+02 5.062404610D-01 4.609226230D-02-1.879320872D-04 5.527306810D-07-6.561938250D-10 0.000000000D+00 1.919651923D+04 2.228315842D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 -4.477372260D+04 9.198134740D+02-3.977420890D+00 4.139075280D-02-4.852325350D-05 3.147384853D-08-8.507409550D-12 0.000000000D+00 1.544781515D+04 4.884943970D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13443.657 1.867413796D+06-8.951713600D+03 2.126257158D+01-1.747533743D-03 3.333789210D-07 -3.399257430D-11 1.432755583D-15 0.000000000D+00 7.176889440D+04-1.073323114D+02 NCCH2OO NC-CH2-OO* Radical Burcat G3B3 calc. HF298=42.54 kcal 3 T06/04 C 2.00H 2.00N 1.00O 2.00 0.00 0 72.0428200 177987.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 3.502747330D+02-5.453753890D+01 6.347631150D+00-2.330136812D-02 3.455363250D-04 -1.407136019D-06 2.137051847D-09 0.000000000D+00 1.959747647D+04 1.094181709D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 -1.211140493D+05 2.166460633D+03-1.063329700D+01 6.474487520D-02-7.715240020D-05 4.921527740D-08-1.292604736D-11 0.000000000D+00 9.540090430D+03 8.847212860D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16206.829 1.889424824D+06-9.590161270D+03 2.445803095D+01-1.758813163D-03 3.263868120D-07 -3.245025900D-11 1.336754104D-15 0.000000000D+00 7.482320530D+04-1.237331717D+02 C2H2(NO2)2 DI-NITRO-ETHYLENE trans HF298=9.788 kcal Burcat G3B3 3 A 5/05 C 2.00H 2.00N 2.00O 4.00 0.00 0 118.0483600 40952.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 3.165527440D+03-2.163988341D+02 7.947824130D+00 2.202744917D-02-1.676425853D-04 1.037985775D-06-1.755598815D-09 0.000000000D+00 3.066587512D+03-7.437870060D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 -2.384723639D+05 4.519835370D+03-2.795201421D+01 1.364147679D-01-1.649464277D-04 1.011738275D-07-2.509873402D-11 0.000000000D+00-1.808666957D+04 1.823061425D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21427.506 7.672256000D+05-9.234021290D+03 3.475932560D+01-2.968088795D-03 6.108455640D-07 -6.535420630D-11 2.850072874D-15 0.000000000D+00 5.001111370D+04-1.800642358D+02 HCC-OH Ethynol HCCOH HF298=22.3+/-4.37 kcal Allendorf Melius BAC/MP4 2002 3 T12/09 C 2.00H 2.00O 1.00 0.00 0.00 0 42.0366800 93303.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 -1.145557220D+03 3.450438570D+01 4.773920250D+00-4.144271490D-02 5.248173810D-04 -2.056672983D-06 2.894985289D-09 0.000000000D+00 9.517428060D+03 4.457667360D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 3.072995316D+04-5.563485220D+02 5.918352850D+00 1.209227333D-02-1.522879806D-05 1.149523885D-08-3.484762530D-12 0.000000000D+00 1.230610349D+04-8.423521710D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12810.333 2.039815202D+06-7.419054970D+03 1.636638914D+01-8.199433680D-04 1.055383583D-07 -6.145118640D-12 8.661251350D-17 0.000000000D+00 5.479608820D+04-7.824653250D+01 C2H2O+ Ethynol+ HCCOH+ HF298=1067.+/-2.45 kJ REF=ATcT C 2011 2 T 8/11 C 2.00H 2.00O 1.00E -1.00 0.00 0 42.0361314 1067000.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12494.950 1.192553718D+05-1.560083359D+03 1.021269091D+01 1.516499952D-03-8.798310670D-07 1.479464122D-09-6.788715070D-13 0.000000000D+00 1.345114347D+05-2.807681742D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12494.950 2.144816951D+06-7.770865230D+03 1.665957849D+01-9.527972400D-04 1.383830616D-07 -1.028591963D-11 2.942703158D-16 0.000000000D+00 1.741245182D+05-7.552135820D+01 C2H2O2 Ketene-ol OHCH=C=O HF298=-37.084+/-2 kcal REF=Burcat 3 T11/09 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -155159.456 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 2.122305172D+03-1.116263400D+02 5.671972190D+00-3.479402170D-03 5.969142340D-05 -5.878321910D-08-8.953377780D-11 0.000000000D+00-1.992705980D+04 1.045460925D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 -4.860946640D+04 9.124995850D+02-3.146449625D+00 3.798464640D-02-4.410338930D-05 2.789904647D-08-7.276809220D-12 0.000000000D+00-2.443561063D+04 4.577377190D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13902.473 1.938065639D+06-8.235346860D+03 1.940166077D+01-1.021698586D-03 1.490302436D-07 -1.109221465D-11 3.158663949D-16 0.000000000D+00 2.846851429D+04-9.377333210D+01 C2H2O2 Ethene-di-ol HF298=-6.681+/-2 kcal REF=Elke Goos G3B3 3 T12/09 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -27953.304 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 -7.968608210D+03 5.512788340D+02-9.881915880D+00 1.663775758D-01-7.541996990D-04 1.765695965D-06-1.625820679D-09 0.000000000D+00-7.036290250D+03 6.877742870D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 -8.751466250D+04 1.174230109D+03-1.618296769D+00 3.285247220D-02-3.772793590D-05 2.381913591D-08-6.170239180D-12 0.000000000D+00-1.103433409D+04 4.348731290D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15789.008 2.175362281D+06-8.040997070D+03 1.866134207D+01-5.932389340D-04 3.665749980D-08 3.110207573D-12-3.843417670D-16 0.000000000D+00 4.346013140D+04-8.372363210D+01 C2H2O2 Oxyranone CH2(-O-)-C=O Burcat G3B3 calc HF=-42.523 kcal 3 A 3/05 C 2.00H 2.00O 2.00 0.00 0.00 0 58.0360800 -177916.232 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 2.421349112D+03-1.789012046D+02 9.201509510D+00-7.403914030D-02 5.151077290D-04 -1.513314534D-06 1.848746823D-09 0.000000000D+00-2.224546835D+04-1.233133110D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 -6.532311920D+04 1.627658379D+03-1.131276654D+01 6.269898200D-02-7.750192520D-05 5.061494020D-08-1.349333178D-11 0.000000000D+00-2.971391996D+04 8.562479210D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.127 1.615504550D+06-8.453546810D+03 2.058694921D+01-1.406035669D-03 2.478390926D-07 -2.339124419D-11 9.148129730D-16 0.000000000D+00 2.580234458D+04-1.052354114D+02 C2H2O4 Oxalic acid HO-CO-CO-OH HF298=-721.37+/-2.1 kJ REF=ATcT A 3 T 1/11 C 2.00H 2.00O 4.00 0.00 0.00 0 90.0348800 -721370.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 1.891359076D+03-1.454418031D+02 9.526295700D+00-7.599941950D-02 6.757515620D-04 -2.027976856D-06 2.242679169D-09 0.000000000D+00-8.840725000D+04-1.007634687D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 3.143258247D+04-4.026733970D+02 3.241554840D+00 3.723989900D-02-3.985388530D-05 2.271759308D-08-5.341554320D-12 0.000000000D+00-8.667261070D+04 9.400247080D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17321.662 2.003559123D+06-9.735148960D+03 2.662401139D+01-1.434797709D-03 1.854292644D-07 -1.085320733D-11 1.665654414D-16 0.000000000D+00-3.301180580D+04-1.355706949D+02 C2H3 Vinyl Radical. HF298=296.58+/-0.9 kJ from ATcT A 3 ATcT/A C 2.00H 3.00 0.00 0.00 0.00 0 27.0452200 296580.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 -2.922284245D+02 2.781567642D+01 2.970573713D+00 1.891567683D-02-1.794959839D-04 8.011000790D-07-1.142919872D-09 0.000000000D+00 3.432417660D+04 8.782026700D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 -5.270888700D+04 1.344532354D+03-7.986780480D+00 4.379583700D-02-5.421840800D-05 3.667092730D-08-1.011648829D-11 0.000000000D+00 2.867877682D+04 6.686971470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10521.791 2.553048273D+06-9.892565200D+03 1.795973155D+01-1.384212823D-03 2.183717030D-07 -1.806549427D-11 6.030168790D-16 0.000000000D+00 9.455440350D+04-9.463460830D+01 C2H3+ Vinylium FROM ORIGINAL ATcT A tables 2 ATcT/A C 2.00H 3.00E -1.00 0.00 0.00 0 27.0446714 1122390.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11780.000 1.607381577D+05-2.041555104D+03 1.241283252D+01-7.721657400D-03 1.409085814D-05 -9.106449140D-09 2.126444466D-12 0.000000000D+00 1.436976135D+05-4.781122620D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11780.000 2.986773191D+06-1.088989861D+04 1.979215390D+01-2.357481771D-03 4.161033220D-07 -2.665180805D-11 2.134014753D-16 0.000000000D+00 2.002979794D+05-1.072429380D+02 C2H3- ion HF298=226.256 kJ REF=ATcT A 2005 3 T 1/09 C 2.00H 3.00E 1.00 0.00 0.00 0 27.0457686 226583.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 -4.980172700D+02 3.741910970D+01 2.869749925D+00 1.738969856D-02-1.408069992D-04 5.417600590D-07-6.560608060D-10 0.000000000D+00 2.589214559D+04 8.766392550D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 -1.031833498D+05 2.048401875D+03-1.096599932D+01 4.640322510D-02-5.104905410D-05 3.157242625D-08-8.281630160D-12 0.000000000D+00 1.683403600D+04 8.434745470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10333.887 2.077085326D+06-9.677871960D+03 1.888448045D+01-2.015256154D-03 3.952822250D-07 -4.131332220D-11 1.779765542D-15 0.000000000D+00 8.347393630D+04-1.013251202D+02 CH3C triradical ATcT C 2011 HF298=508.63+/-1.31 kJ 3 T01/12 C 2.00H 3.00 0.00 0.00 0.00 0 27.0452200 508630.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.248 1.100301504D+03-7.631700860D+01 6.057301000D+00-2.667884773D-02 1.639300450D-04 -3.960443440D-07 4.143450210D-10 0.000000000D+00 6.013213910D+04-4.080557170D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.248 -8.928809350D+04 1.713025033D+03-8.791553830D+00 4.316335820D-02-4.996436000D-05 3.219940510D-08-8.630283970D-12 0.000000000D+00 5.219878000D+04 7.174689720D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10696.248 2.376409879D+06-9.828198400D+03 1.851082851D+01-1.748023358D-03 3.192722420D-07 -3.125507715D-11 1.268612835D-15 0.000000000D+00 1.191118772D+05-9.880442230D+01 CH3C- triradical anion HF298=448.65+/-2.68 kJ REF=ATcT C 2011 2 T 1/12 C 2.00H 3.00E 1.00 0.00 0.00 0 27.0457686 448650.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10706.234 -6.883798500D+04 1.464196896D+03-7.015711910D+00 3.502006830D-02-3.103051704D-05 1.476198073D-08-3.005016924D-12 0.000000000D+00 4.616819850D+04 6.194284740D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10706.234 1.298652924D+06-7.713450350D+03 1.803419992D+01-1.831983361D-03 3.781327700D-07 -4.122909810D-11 1.839256941D-15 0.000000000D+00 9.693862590D+04-9.425929910D+01 C2H3Br Bromoethylene HF298=74.07+/-1.18 kJ REF+ATcT A 3 T 4/07 C 2.00H 3.00BR 1.00 0.00 0.00 0 106.9492200 74070.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 -4.038023700D+02 1.479566630D+01 4.156801660D+00-1.282924574D-02 1.652908654D-04 -4.985507820D-07 6.204587440D-10 0.000000000D+00 7.390529070D+03 9.168968540D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 -5.831700020D+04 1.318953692D+03-8.072728850D+00 5.238934520D-02-6.495499160D-05 4.321638450D-08-1.169807861D-11 0.000000000D+00 1.770394366D+03 7.013112680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12090.296 2.469969801D+06-1.022363502D+04 2.111140284D+01-1.423442567D-03 2.241744096D-07 -1.851956416D-11 6.174359170D-16 0.000000000D+00 6.849691960D+04-1.090339928D+02 CH2Br-COOH Bromoacetic acid Dorofeeva JPCRD 30 (2001), 475 3 T 6/03 C 2.00H 3.00O 2.00BR 1.00 0.00 0 138.9480200 -383500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 1.261205546D+03-9.948938450D+01 6.855649360D+00-1.725697179D-02 2.173333077D-04 -6.379631350D-07 7.678927150D-10 0.000000000D+00-4.784672990D+04 7.685597190D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 -7.654774610D+04 1.625744210D+03-9.232480470D+00 6.851046540D-02-8.341205030D-05 5.389802050D-08-1.421772901D-11 0.000000000D+00-5.529903430D+04 8.099143430D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16862.437 2.219803717D+06-1.058070449D+04 2.653209586D+01-1.191187291D-03 1.189897631D-07 -3.431268920D-12-1.437345521D-16 0.000000000D+00 1.319089350D+04-1.347708927D+02 CH3CBr3 1,1,1-Tribromoethane CH3CBr3 Burcat G3B3 HF298=0.76 kcal 3 T 5/08 C 2.00H 3.00BR 3.00 0.00 0.00 0 266.7572200 3179.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 -3.428712010D+03 3.308289060D+02-8.233581950D+00 1.950406056D-01-9.870446140D-04 2.772752205D-06-3.221464400D-09 0.000000000D+00-2.980540269D+03 5.826436590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 -1.411707296D+05 1.935911170D+03-5.584508780D+00 5.855879810D-02-6.750036770D-05 4.094682540D-08-1.015149567D-11 0.000000000D+00-1.153858394D+04 6.543813740D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20050.659 1.720055479D+06-8.584994220D+03 2.610703970D+01-1.402045880D-03 2.462559754D-07 -2.322934124D-11 9.100864680D-16 0.000000000D+00 4.691718020D+04-1.258635006D+02 C2H3CL ATcT C 2011 HF298=22.1+/-0.34 3 T 6/11 C 2.00H 3.00CL 1.00 0.00 0.00 0 62.4979200 22100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 3.722977050D+01-1.539552324D+01 4.880044060D+00-1.917109754D-02 1.696600637D-04 -4.338641110D-07 5.011620350D-10 0.000000000D+00 1.270970525D+03 4.938422210D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 -4.345645830D+04 1.241756796D+03-8.699681730D+00 5.558577390D-02-7.029940020D-05 4.751804890D-08-1.305459661D-11 0.000000000D+00-3.906233250D+03 7.140002560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11819.647 2.267340655D+06-1.000243919D+04 2.133189198D+01-1.598789596D-03 2.746727745D-07 -2.518626075D-11 9.542560860D-16 0.000000000D+00 6.038743370D+04-1.116581493D+02 CH3COCL Acetyl Chloride HF298=-241.459+/-0.6 kJ ATcT C 2011 3 T 8/11 C 2.00H 3.00O 1.00CL 1.00 0.00 0 78.4973200 -241459.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14728.307 3.075003084D+02-4.448370150D+01 5.359058140D+00-1.199161952D-02 2.230455863D-04 -8.701292090D-07 1.251941292D-09 0.000000000D+00-3.068671759D+04 3.087778046D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14728.307 -1.084486578D+05 1.768568567D+03-7.269026130D+00 4.832275880D-02-5.116697260D-05 3.017952477D-08-7.506395040D-12 0.000000000D+00-3.906558080D+04 6.922551690D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14728.307 2.728889920D+06-1.188160505D+04 2.512203919D+01-2.096595756D-03 3.834035930D-07 -3.765773160D-11 1.535575849D-15 0.000000000D+00 3.975167940D+04-1.339159619D+02 CH2Cl-COOH Chloroacetic acid Dorofeeva JPCRD 30 (2001), 475 3 T 6/03 C 2.00H 3.00O 2.00CL 1.00 0.00 0 94.4967200 -427600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 -3.392547970D+02 1.110122279D+01 4.080429330D+00 1.149532023D-02 6.303729890D-05 -2.452895771D-07 3.802809800D-10 0.000000000D+00-5.346709320D+04 1.118838521D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 -1.100242123D+05 2.138158840D+03-1.211980092D+01 7.474046480D-02-9.031926690D-05 5.783008220D-08-1.512992611D-11 0.000000000D+00-6.299719190D+04 9.605452030D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16513.941 2.123118360D+06-1.049379479D+04 2.647064535D+01-1.203394050D-03 1.411322273D-07 -8.179337050D-12 1.599402308D-16 0.000000000D+00 7.155960020D+03-1.358236627D+02 CH3CCl3 1,1,1-Trichloroethane Ruscic & Burcat B3LYP-G3 + HF298 Manion 3 T11/03 C 2.00H 3.00CL 3.00 0.00 0.00 0 133.4033200 -144600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 -1.123619596D+04 8.008208710D+02-1.732195899D+01 2.482476384D-01-1.129814532D-03 2.856488509D-06-2.995963104D-09 0.000000000D+00-2.211723934D+04 9.671433900D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 -1.190579028D+05 1.655871399D+03-6.325616580D+00 6.305079060D-02-7.580483860D-05 4.758802030D-08-1.212975508D-11 0.000000000D+00-2.756010611D+04 6.363575200D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18024.591 1.741175660D+06-8.764349080D+03 2.608017110D+01-1.350284329D-03 2.286217604D-07 -2.069587426D-11 7.749215400D-16 0.000000000D+00 3.020679652D+04-1.304843183D+02 CH3CD3 1,1,1-Deutherated Ethane Ruscic and Burcat G3B3LYP calc 2004 3 T11/03 C 2.00H 3.00D 3.00 0.00 0.00 0 33.0875260 -107570.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 -1.492758368D+03 1.359748668D+02-5.183780280D-01 6.671156190D-02-4.366122950D-04 1.585091826D-06-2.064749269D-09 0.000000000D+00-1.483291065D+04 2.208455557D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 -9.843753110D+04 2.176762446D+03-1.376197442D+01 6.616320990D-02-7.114440400D-05 4.372107940D-08-1.150017836D-11 0.000000000D+00-2.396012915D+04 9.733479550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12406.195 3.610269530D+06-1.666504742D+04 3.131769964D+01-3.272594620D-03 6.272993890D-07 -6.429312170D-11 2.724038523D-15 0.000000000D+00 8.426327920D+04-1.857826659D+02 C2H3F FluoroEthylene Gurvich, 1991 3 tpis91 C 2.00H 3.00F 1.00 0.00 0.00 0 46.0436232 -140100.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 1.004028717D+03-7.258831720D+01 6.043282840D+00-2.742800316D-02 1.669413336D-04 -3.262491010D-07 3.018208182D-10 0.000000000D+00-1.798372901D+04-1.219667289D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 -7.304811120D+04 1.808666383D+03-1.245493578D+01 6.405175290D-02-8.015881690D-05 5.342751760D-08-1.449763709D-11 0.000000000D+00-2.592411808D+04 9.103049560D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11335.928 2.283027588D+06-1.027003730D+04 2.147608001D+01-1.643219749D-03 2.826144842D-07 -2.595090234D-11 9.848845110D-16 0.000000000D+00 4.243498960D+04-1.145898994D+02 C2H3F2 Radical HF298=-72.3 kcal REF=Chen Rauk Tschuikow-Roux JPC 93 3 T 3/10 C 2.00H 3.00F 2.00 0.00 0.00 0 65.0420264 -302503.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 4.217336280D+02-3.217389860D+01 4.943427990D+00-2.021800970D-02 3.367809520D-04 -1.338981130D-06 1.923878577D-09 0.000000000D+00-3.800120850D+04 5.520556740D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 -1.300346588D+05 2.079177274D+03-9.671610160D+00 5.667472220D-02-6.271632230D-05 3.782904830D-08-9.524386700D-12 0.000000000D+00-4.781660630D+04 8.159498460D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14303.543 2.265551804D+06-1.084223568D+04 2.487150913D+01-2.120508880D-03 4.061260350D-07 -4.161145380D-11 1.763015030D-15 0.000000000D+00 2.521305387D+04-1.312680270D+02 CH3CF3 1,1,1-Trifluoroethane Ruscic and Burcat G3B3LYP calc 3 T11/03 C 2.00H 3.00F 3.00 0.00 0.00 0 84.0404296 -755655.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 -1.377810077D+03 8.789794820D+01 2.235684801D+00 2.467147835D-03 2.527852566D-04 -1.058469552D-06 1.525390914D-09 0.000000000D+00-9.301849890D+04 1.654094195D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 -9.792056230D+04 1.766761748D+03-1.047025816D+01 7.179745020D-02-8.696744790D-05 5.567238490D-08-1.454347429D-11 0.000000000D+00-1.006828771D+05 8.162251700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15298.075 2.216380412D+06-1.095245917D+04 2.740803889D+01-1.802383154D-03 3.165532250D-07 -2.979736606D-11 1.163108958D-15 0.000000000D+00-2.966374005D+04-1.467044923D+02 C2H3I Iodoethylene ATcT C HF298=130.56+/-1.12 kJ 3 T 6/11 C 2.00H 3.00I 1.00 0.00 0.00 0 153.9496900 130560.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 -5.991528280D+02 2.950525086D+01 3.803887770D+00-1.112358659D-02 1.994349836D-04 -7.433428480D-07 1.066977974D-09 0.000000000D+00 1.410424855D+04 1.339991914D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 -8.225250770D+04 1.628997545D+03-9.280318310D+00 5.506618420D-02-6.780336710D-05 4.494515550D-08-1.217557570D-11 0.000000000D+00 6.980796000D+03 8.013736290D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12368.495 2.308153554D+06-1.004374744D+04 2.142275865D+01-1.651130787D-03 2.887608788D-07 -2.701819548D-11 1.046938762D-15 0.000000000D+00 7.376959130D+04-1.078117011D+02 CH3CN Methyl-Cyanid Melius R4A 3 T01/03 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 74040.064 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 -4.649490110D+03 2.823131212D+02-2.128992646D+00 5.352151060D-02-1.309779216D-04 -2.490517400D-08 5.441996350D-10 0.000000000D+00 6.497985560D+03 3.135921409D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 -1.122737345D+05 1.920539504D+03-8.910690360D+00 4.578222820D-02-4.921556410D-05 3.034707254D-08-7.977792750D-12 0.000000000D+00-1.413648262D+03 7.412277070D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12094.102 2.832369559D+06-1.211419144D+04 2.303101482D+01-2.310227322D-03 4.369402830D-07 -4.424067510D-11 1.854072785D-15 0.000000000D+00 8.003506850D+04-1.276833918D+02 CH3NC Methyl-IsoCyanid Melius R4B 3 T01/03 C 2.00H 3.00N 1.00 0.00 0.00 0 41.0519600 163498.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 -5.447117950D+03 4.202746310D+02-8.290591220D+00 1.634587202D-01-9.531688370D-04 2.830854907D-06-3.306187730D-09 0.000000000D+00 1.683460210D+04 5.339847850D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 -1.597999630D+05 2.579125965D+03-1.119156698D+01 4.808594450D-02-4.856221750D-05 2.798425763D-08-6.940372140D-12 0.000000000D+00 6.009921140D+03 8.877066040D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12659.906 2.873803913D+06-1.231158225D+04 2.321682285D+01-2.397183257D-03 4.584467950D-07 -4.692324450D-11 1.986719257D-15 0.000000000D+00 9.201716940D+04-1.287070495D+02 NCCH2OH Cyanomethanol Burcat G3B3 calc. HF298=-11.881 kcal 3 T06/04 C 2.00H 3.00N 1.00O 1.00 0.00 0 57.0513600 -49710.104 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 -1.482599682D+03 1.015282252D+02 1.581761862D+00 1.753329672D-02 9.081842950D-05 -5.700791090D-07 1.024615334D-09 0.000000000D+00-7.962196630D+03 1.887537190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 -1.168088823D+05 2.127892614D+03-1.191989757D+01 6.677184670D-02-8.234211990D-05 5.421656300D-08-1.454644274D-11 0.000000000D+00-1.728103924D+04 9.146806920D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13745.295 2.528736341D+06-1.092206338D+04 2.382181992D+01-1.439524732D-03 2.187706837D-07 -1.724320221D-11 5.376291270D-16 0.000000000D+00 5.700313520D+04-1.257820354D+02 NC-CH2-O-OH Cyanomethylperoxide Burcat G3B3 calc HF298=7.045 kcal 3 A08/04 C 2.00H 3.00N 1.00O 2.00 0.00 0 73.0507600 29476.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 -2.742428451D+03 1.946989087D+02-1.634039342D+00 8.786167600D-02-3.090722624D-04 4.878297440D-07-3.863978770D-11 0.000000000D+00 8.048735320D+02 3.215385790D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 -1.377324374D+05 2.367827621D+03-1.104608082D+01 6.996194890D-02-8.632459470D-05 5.708122640D-08-1.540541198D-11 0.000000000D+00-9.566780640D+03 9.146447020D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17659.292 3.081209348D+06-1.274970037D+04 2.803052981D+01-2.180057766D-03 3.418050350D-07 -2.747653892D-11 8.734623330D-16 0.000000000D+00 7.738185640D+04-1.479817805D+02 C2H3NO2 CH2=CH-NO2 Nitroethylene HF298=7.055 kcal Burcat G3B3 3 T 5/10 C 2.00H 3.00N 1.00O 2.00 0.00 0 73.0507600 29518.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 4.076944430D+02-6.571817070D+01 6.599384720D+00-2.703357932D-02 2.429779613D-04 -5.953826090D-07 6.104114860D-10 0.000000000D+00 1.904688192D+03-3.521341220D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 -1.329397280D+05 2.728261445D+03-1.783641734D+01 9.106726390D-02-1.104518367D-04 6.988252080D-08-1.803115486D-11 0.000000000D+00-1.032370235D+04 1.233453196D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15107.477 1.967680861D+06-1.109387703D+04 2.853035128D+01-2.644813851D-03 5.175075350D-07 -5.341634270D-11 2.265077417D-15 0.000000000D+00 6.463365740D+04-1.526857696D+02 CH3C(O)O-NO2 ACETYL-NITRAT HF298=-72.575 kcal HF0=-69.072 kcal Burcat G3B3 3 T10/05 C 2.00H 3.00N 1.00O 4.00 0.00 0 105.0495600 -303653.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 8.298844590D+03-5.421038890D+02 1.509566168D+01-5.296121100D-02 2.379043557D-04 -1.090916436D-07-5.074823180D-10 0.000000000D+00-3.720910690D+04-3.830801560D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 -7.611058020D+04 1.570111830D+03-7.306507160D+00 6.856523070D-02-7.055164200D-05 3.930614580D-08-9.297867740D-12 0.000000000D+00-4.604113190D+04 7.116057580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20765.164 2.567862333D+06-1.487214537D+04 3.813023800D+01-4.450697520D-03 9.312795250D-07 -1.017026793D-10 4.526675110D-15 0.000000000D+00 4.541699160D+04-2.097407927D+02 C2H3NO5 PEROXY-ACETYL-NITRAT CH3C(O)O-ONO2 HF298=-60.861 kcal Burcat G3B3 3 T10/05 C 2.00H 3.00N 1.00O 5.00 0.00 0 121.0489600 -254642.424 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 1.310449956D+03-1.649238119D+02 8.323815260D+00 7.209748620D-03 5.615938690D-05 4.325158410D-08-2.616206493D-10 0.000000000D+00-3.294311320D+04-7.505998820D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 -5.672453260D+04 1.333911348D+03-6.601107980D+00 7.750187480D-02-8.450416560D-05 4.959642380D-08-1.225805547D-11 0.000000000D+00-3.923884470D+04 6.697790090D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23222.967 2.274626948D+06-1.462531786D+04 4.101294010D+01-4.512532680D-03 9.647855360D-07 -1.071795372D-10 4.833997210D-15 0.000000000D+00 4.821178480D+04-2.239397671D+02 CH3CO ACETYL RADICAL IUPAC Task Force on Selected Radicals 3 IU3/03 C 2.00H 3.00O 1.00 0.00 0.00 0 43.04462 -10300.000 50.000 200.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 -0.289526090D+03-0.224742331D+02 0.605096002D+01-0.271517644D-01 0.215987228D-03 -0.680810164D-06 0.929713833D-09 0.000000000D+00-0.270326257D+04 0.312464303D+00 200.000 1000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 -0.832517467D+05 0.166349507D+04-0.821828123D+01 0.440865769D-01-0.466819786D-04 0.281559250D-07-0.727271377D-11 0.000000000D+00-0.101449608D+05 0.727981860D+02 1000.000 6000.0007 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12384.876 0.241707944D+07-0.110326222D+05 0.221114619D+02-0.223777883D-02 0.434799315D-06 -0.450988885D-10 0.193091426D-14 0.000000000D+00 0.627792109D+05-0.117810562D+03 CH3CO+ Acetylium Ion from B Ruscic ACTIVE TABLES generator. HF298=665.789 kJ. 2 TT8/11 C 2.00H 3.00O 1.00E -1.00 0.00 0 43.0440714 665789.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11977.000 -9.502446620D+04 1.753104579D+03-9.037540410D+00 4.937113420D-02-5.705421630D-05 3.708566560D-08-1.007656173D-11 0.000000000D+00 7.120423841D+04 7.361901970D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11977.000 2.813803848D+06-1.196089831D+04 2.303011402D+01-2.341154304D-03 4.487660480D-07 -4.602119540D-11 1.951358410D-15 0.000000000D+00 1.507340906D+05=1.273376802D+02 CH2=CHO* Vinyl-Oxy radical HF298=3.048 kcal Burcat G3B3 3 T04/06 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 12752.832 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 1.621003053D+03-1.336813369D+02 8.316742440D+00-6.778271030D-02 5.150794820D-04 -1.619358201D-06 2.039414908D-09 0.000000000D+00 5.302547250D+02-9.071744400D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 -8.571233740D+04 1.693439410D+03-9.814733180D+00 5.378622230D-02-6.321376500D-05 4.028270780D-08-1.057166173D-11 0.000000000D+00-7.382702990D+03 7.868486870D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11713.279 2.444527789D+06-1.055828110D+04 2.160883135D+01-1.683308971D-03 2.905578803D-07 -2.685860497D-11 1.028908326D-15 0.000000000D+00 6.288537110D+04-1.148573062D+02 C2H3O2 Acetaldehide radical *CH2CH=O HF298=3.048+/-2 kcal REF=Burcat 3 T03/10 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 12752.832 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 -1.191846627D+03 5.984551610D+01 3.243476440D+00-5.532452180D-03 1.544231919D-04 -5.948897680D-07 8.978430640D-10 0.000000000D+00-1.365416584D+02 1.178659712D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 -1.103905089D+05 2.157229791D+03-1.298996819D+01 6.567174620D-02-8.322557610D-05 5.535497260D-08-1.488010287D-11 0.000000000D+00-9.540491100D+03 9.606171580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12069.401 2.095180261D+06-9.093467360D+03 2.006590299D+01-1.274533909D-03 2.008519122D-07 -1.657365760D-11 5.507099380D-16 0.000000000D+00 5.385735770D+04-1.024579798D+02 C2H3O Ethylene Oxide (Oxyran) radical Burcat G3B3 calc HF298=164.47 kJ 3 A 1/05 C 2.00H 3.00O 1.00 0.00 0.00 0 43.0446200 164473.040 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 -6.249174130D+02 5.035990420D+01 2.370345336D+00 2.679031770D-02-2.307943676D-04 9.384032040D-07-1.178438088D-09 0.000000000D+00 1.833856930D+04 1.335231790D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 -1.690943318D+05 3.598590680D+03-2.415994141D+01 9.496480590D-02-1.214286347D-04 8.100213950D-08-2.184447090D-11 0.000000000D+00 2.616433556D+03 1.555550362D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10722.521 2.128234000D+06-1.005583145D+04 2.113582112D+01-1.460789489D-03 2.351904524D-07 -1.991372381D-11 6.838252120D-16 0.000000000D+00 7.748407760D+04-1.127030193D+02 C2H3O2 Acetaldehide-1ol-2-yl OHCH2C*=O HF298=-34.757+/-2 kcal REF=Burcat 3 T11/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -145423.288 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 -7.946331270D+02 6.935849020D+01 1.108461719D+00 6.727684640D-02-4.055114000D-04 1.353276795D-06-1.708954086D-09 0.000000000D+00-1.950060772D+04 1.994426409D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 -1.422136805D+05 2.501932424D+03-1.200887963D+01 6.124588080D-02-6.877606020D-05 4.195011750D-08-1.061607827D-11 0.000000000D+00-3.083428796D+04 9.712825540D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15044.383 2.539520036D+06-1.115895772D+04 2.414373204D+01-1.611238857D-03 2.638525135D-07 -2.303748488D-11 8.284200490D-16 0.000000000D+00 4.684608310D+04-1.252511737D+02 C2H3O2 Acetaldehide-1ol-1-yl OHCHCH=O HF298=-42.077+/-2 kcal REF=Burcat 3 T11/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -176050.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 2.396489249D+03-1.475426284D+02 7.571360040D+00-2.327729883D-02 1.586283839D-04 -3.529410040D-07 3.413602730D-10 0.000000000D+00-2.241263765D+04-2.101792643D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 -1.602122654D+05 2.944923913D+03-1.638435566D+01 7.632638120D-02-9.381049190D-05 6.041282190D-08-1.577080733D-11 0.000000000D+00-3.628079590D+04 1.224215322D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14503.289 2.147839461D+06-9.437178840D+03 2.175233927D+01-1.028472101D-03 1.311253274D-07 -7.489822520D-12 9.659058640D-17 0.000000000D+00 3.273754800D+04-1.056640778D+02 C2H3O2 Methyl formate radical *COOCH3 HF298=-39.050+/-2 kcal REF=Burcat G3B3 3 T10/07 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -163385.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 -2.314904579D+03 2.398456903D+02-4.834105890D+00 1.371001013D-01-7.968612370D-04 2.490848683D-06-3.118445002D-09 0.000000000D+00-2.210421334D+04 4.170602590D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 -1.494074447D+05 2.264092966D+03-8.664256070D+00 4.760599970D-02-4.600764780D-05 2.464210461D-08-5.597073260D-12 0.000000000D+00-3.222388430D+04 7.849511700D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14720.272 2.863797827D+06-1.240633911D+04 2.551354725D+01-2.256868548D-03 4.199064870D-07 -4.197241740D-11 1.741207526D-15 0.000000000D+00 5.245811130D+04-1.372832006D+02 C2H3O2 Acetic radical CH3C(O)O* HF298=-46.078+/-2 kcal REF=Burcat G3B3 3 T05/09 C 2.00H 3.00O 2.00 0.00 0.00 0 59.0440200 -192790.352 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 1.752168819D+03-1.050872017D+02 6.334498350D+00-2.936618076D-02 3.026407747D-04 -9.596635520D-07 1.170267954D-09 0.000000000D+00-2.449277269D+04-7.107220360D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 -8.917962650D+04 1.567586606D+03-7.816105510D+00 5.290942150D-02-5.920753730D-05 3.614145770D-08-9.168510680D-12 0.000000000D+00-3.198308890D+04 7.008853010D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13814.108 2.490553962D+06-1.123012443D+04 2.470118089D+01-1.943219236D-03 3.515090830D-07 -3.414465230D-11 1.377106936D-15 0.000000000D+00 4.126604220D+04-1.312015912D+02 C2H4+ ion HF298=1074.461+/-0.207 kJ REF=ATcT A 2005 2 T 1/09 C 2.00H 4.00E -1.00 0.00 0.00 0 28.0526114 1074461.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12394.799 1.590751477D+05-1.001494664D+03 3.651120540D+00 1.713467819D-02-1.858499544D-05 1.376753115D-08-4.221850030D-12 0.000000000D+00 1.337556912D+05 2.028190287D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12394.799 4.398986020D+06-1.548777369D+04 2.392719942D+01-2.276139152D-03 3.731272360D-07 -3.249762150D-11 1.162661006D-15 0.000000000D+00 2.237786327D+05-1.369243118D+02 CH3CH biradical singlet HF298=366.85+/-1.12 kJ REF=ATcT C 2011 3 T 1/12 C 2.00H 4.00 0.00 0.00 0.00 0 28.0531600 366850.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11169.135 2.346531611D+03-1.697903364D+02 8.828593250D+00-6.732556230D-02 4.627953090D-04 -1.379061391D-06 1.660591080D-09 0.000000000D+00 4.331499110D+04-1.523423028D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11169.135 -1.131250153D+05 2.063180545D+03-1.105808102D+01 5.161442080D-02-5.805903310D-05 3.686776950D-08-9.813721470D-12 0.000000000D+00 3.343465930D+04 8.337458250D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11169.135 3.202383480D+06-1.313029465D+04 2.339517382D+01-2.358152115D-03 4.332277010D-07 -4.267073610D-11 1.742719376D-15 0.000000000D+00 1.220031048D+05-1.335797349D+02 CH3CH- biradical anion HF298=314.68+/-2.04 kJ REF=ATcT C 2011 2 T 1/12 C 2.00H 4.00E 1.00 0.00 0.00 0 28.0537086 314680.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11380.499 8.891464950D+04-4.720763000D+02 2.002520762D+00 1.727067748D-02-9.360777900D-06 2.646578246D-09-3.937988150D-13 0.000000000D+00 3.954798940D+04 1.091402127D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11380.499 2.758911470D+06-1.255450811D+04 2.382747537D+01-2.743119724D-03 5.491377490D-07 -5.841285520D-11 2.554220600D-15 0.000000000D+00 1.111560843D+05-1.347334427D+02 CH2BrCH2Br 1,2-DiBROMOETHANE HF298=-37.5 kJ/mol REF=CRC2001 3 T 1/04 C 2.00BR 2.00H 4.00 0.00 0.00 0 187.8611600 -37500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 3.829389960D+03-1.944913702D+02 6.700448590D+00 2.331603554D-02-2.376239163D-04 1.162296415D-06-1.758120764D-09 0.000000000D+00-5.798061420D+03-2.435158601D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 -1.302142474D+05 2.723434087D+03-1.616056140D+01 8.457534180D-02-1.042154012D-04 6.867293920D-08-1.858351839D-11 0.000000000D+00-1.861099589D+04 1.189042923D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16554.284 2.266450017D+06-1.220165886D+04 2.932799026D+01-3.083496248D-03 6.392342330D-07 -6.959186290D-11 3.092347956D-15 0.000000000D+00 6.374219080D+04-1.555472067D+02 C2H4BR2 1,1-DibromoEthane CH3CHBr2 HF298=-36.30+/-7.6 kJ REF=ATcT C 2011 3 T 6/11 C 2.00H 4.00BR 2.00 0.00 0.00 0 187.8611600 -36300.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.064 -3.991875910D+03 3.301561400D+02-6.369057050D+00 1.424491036D-01-7.020695000D-04 1.944173406D-06-2.137732099D-09 0.000000000D+00-7.327377380D+03 5.251265620D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.064 -2.046704716D+05 3.498386740D+03-1.936698721D+01 9.423608240D-02-1.178532549D-04 7.662820630D-08-2.019579140D-11 0.000000000D+00-2.249962934D+04 1.368038712D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16288.064 1.647029030D+06-9.139093050D+03 2.555023279D+01-1.571463191D-03 2.814261468D-07 -2.729867136D-11 1.138363359D-15 0.000000000D+00 4.538150400D+04-1.279421148D+02 C2H4Cl alfa-Chloroethyl CH3CHCl* HF298=19.292+/-2 REF=Burcat G3B3 3 T 3/10 C 2.00H 4.00CL 1.00 0.00 0.00 0 63.5058600 80717.728 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 -2.724989423D+03 1.887467569D+02-1.211936749D+00 6.462326750D-02-2.136461740D-04 3.030745461D-07 1.569121702D-11 0.000000000D+00 7.397921430D+03 2.956662363D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 -1.777279867D+05 2.798385463D+03-1.271208047D+01 6.017279240D-02-6.741739950D-05 4.187373810D-08-1.082401874D-11 0.000000000D+00-5.198515490D+03 1.000313520D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14197.783 3.414949220D+06-1.367006982D+04 2.584679202D+01-2.233915678D-03 3.912467010D-07 -3.674496680D-11 1.431803049D-15 0.000000000D+00 9.050835080D+04-1.412298363D+02 C2H4Cl beta-Chloroethyl CH2ClCH2* HF298=23.422+/-2 REF=Burcat G3B3 3 T 3/10 C 2.00H 4.00CL 1.00 0.00 0.00 0 63.5058600 97997.648 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 -3.072271669D+03 2.365751981D+02-2.938715766D+00 9.013580190D-02-4.498951770D-04 1.215690028D-06-1.257576199D-09 0.000000000D+00 9.461931710D+03 3.663691260D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 -2.099924904D+05 3.499833350D+03-1.811573705D+01 7.369067160D-02-8.391628800D-05 5.234061230D-08-1.357506079D-11 0.000000000D+00-6.088359870D+03 1.293534890D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13215.225 3.123824904D+06-1.358320682D+04 2.626121813D+01-2.510866846D-03 4.678461650D-07 -4.670879550D-11 1.932191366D-15 0.000000000D+00 9.122811940D+04-1.445301254D+02 C2H4ClF 1,1-ChloroFluoroEthane Burcat G3B3 HF298=-74.259 kcal 3 T 8/08 C 2.00H 4.00CL 1.00F 1.00 0.00 0 82.5042632 -310699.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 -6.273602200D+03 3.796336560D+02-4.029536900D+00 6.243302980D-02-4.286643660D-05 -4.688149630D-07 1.202297553D-09 0.000000000D+00-4.037445690D+04 4.435230340D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 -1.997777068D+05 3.367850100D+03-1.929326722D+01 8.959746280D-02-1.085978267D-04 6.989133420D-08-1.834660619D-11 0.000000000D+00-5.462711670D+04 1.326801205D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14313.084 3.028530476D+06-1.341895033D+04 2.859273611D+01-2.112446901D-03 3.610291830D-07 -3.297502570D-11 1.245790746D-15 0.000000000D+00 4.002114060D+04-1.573256963D+02 C2H4Cl2 1,2-DiChloroETHANE CH2ClCH2Cl HF298 --130.069+/-0.6 kJ REF=ATcT A 3 ATCT/A C 2.00H 4.00CL 2.00 0.00 0.00 0 98.9585600 -130069.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 -2.949009327D+03 2.323390693D+02-3.539793430D+00 1.296344781D-01-8.322109500D-04 2.824578699D-06-3.605014700D-09 0.000000000D+00-1.822335156D+04 3.790725250D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 -1.777837569D+05 3.405967820D+03-1.991139017D+01 8.972610710D-02-1.017902595D-04 6.158027770D-08-1.554243795D-11 0.000000000D+00-3.291224620D+04 1.376373445D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15531.491 1.406791008D+06-1.084562394D+04 2.945783904D+01-3.391164120D-03 7.430979470D-07 -8.432933940D-11 3.870603920D-15 0.000000000D+00 4.243734740D+04-1.583336292D+02 C2H4Cl2 1,1-Dichloromethane CH2CHCL2 HF298=-127.38+/-1. REF=ATcT C 2011 3 T 6/11 C 2.00H 4.00CL 2.00 0.00 0.00 0 98.9585600 -127380.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 -7.688229170D+03 5.441638820D+02-1.036767158D+01 1.667835936D-01-7.851863770D-04 2.083552689D-06-2.230008532D-09 0.000000000D+00-1.890091314D+04 6.860118920D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 -2.017745101D+05 3.372451550D+03-1.875290190D+01 9.017604330D-02-1.108465633D-04 7.181283830D-08-1.889271012D-11 0.000000000D+00-3.278236810D+04 1.310590675D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15282.665 2.863500299D+06-1.260117174D+04 2.800224938D+01-1.881739397D-03 3.108364869D-07 -2.727470631D-11 9.829713870D-16 0.000000000D+00 5.702735040D+04-1.506526976D+02 C2H4CL2O2 CHCL2CH2OOH ALFA-DI-Cl PEROXYETHANE BOZZELLI JPC 100 (1996) 8240 3 T01/97 C 2.00H 4.00O 2.00CL 2.00 0.00 0 130.9573600 -231375.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 -9.599873880D+03 6.352981640D+02-1.163993117D+01 1.775974664D-01-6.215491680D-04 1.222301973D-06-9.011155780D-10 0.000000000D+00-3.239864940D+04 7.760888970D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 -1.825655151D+05 2.918263056D+03-1.579435926D+01 1.025840982D-01-1.267628770D-04 8.060304750D-08-2.076678532D-11 0.000000000D+00-4.394729000D+04 1.166724609D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20696.633 1.201013850D+06-9.138632850D+03 3.215187150D+01-1.971407789D-03 3.970246860D-07 -4.293414910D-11 1.886387175D-15 0.000000000D+00 1.867502510D+04-1.632280929D+02 C2H4F alfa-Fluoroethyl CH3CHF* HF298=-18.083+/-2 kcal REF=Burcat G3B3 3 T 4/10 C 2.00H 4.00F 1.00 0.00 0.00 0 47.0515632 -75659.272 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 1.028068615D+03-7.307782650D+01 5.658580960D+00-1.740206150D-02 2.386197761D-04 -9.701517350D-07 1.471491989D-09 0.000000000D+00-1.047179529D+04 7.440482660D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 -2.139206200D+05 3.451599220D+03-1.700814424D+01 6.881542350D-02-7.596953250D-05 4.612138140D-08-1.166576250D-11 0.000000000D+00-2.688508332D+04 1.227075693D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13396.732 3.419799880D+06-1.411096756D+04 2.623513371D+01-2.404235091D-03 4.311697020D-07 -4.151627500D-11 1.659887319D-15 0.000000000D+00 7.417344110D+04-1.462620343D+02 C2H4F beta-Fluoroethyl CH2FCH2* HF298=-14.601+/-2 kcal REF=Burcat G3B3 3 T 4/10 C 2.00H 4.00F 1.00 0.00 0.00 0 47.0515632 -61090.584 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 1.086905230D+03-8.712431620D+01 6.365153510D+00-3.194460860D-02 3.746358740D-04 -1.507912630D-06 2.274029524D-09 0.000000000D+00-8.714303900D+03-1.266040074D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 -1.923377621D+05 3.179056560D+03-1.608998626D+01 6.992371020D-02-8.104912620D-05 5.126951570D-08-1.338849930D-11 0.000000000D+00-2.379514662D+04 1.171186974D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13636.298 3.324791380D+06-1.354758970D+04 2.569289761D+01-2.156487056D-03 3.717100510D-07 -3.430065290D-11 1.311306271D-15 0.000000000D+00 7.253048950D+04-1.413517223D+02 C2H4F2 1,2-DiFLUOROETHANE HFC-152 CH2FCH2F HF298=-450.36+/-4.9 kJ ATcT A 3 T 9/10 C 2.00H 4.00F 2.00 0.00 0.00 0 66.0499664 -450360.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 -1.624227385D+03 1.281337276D+02-3.881938760D-01 7.237801190D-02-3.927676660D-04 1.169797897D-06-1.227398580D-09 0.000000000D+00-5.626683030D+04 2.502948414D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 -4.010699240D+05 6.891515250D+03-4.029988640D+01 1.394448097D-01-1.589959301D-04 9.339056610D-08-2.242546760D-11 0.000000000D+00-8.772754470D+04 2.496177702D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14255.155 3.626755340D+05-7.856501300D+03 2.649516982D+01-1.659496368D-03 2.897243143D-07 -2.821226844D-11 1.177283602D-15 0.000000000D+00-1.555686577D+04-1.391578654D+02 C2H4F2 1,1-DiFluoroETHANE HFC-152a CH3CHF2 HF298=-500.45+/-5.6 kJ ATcT C 2011 3 T 6/11 C 2.00F 2.00H 4.00 0.00 0.00 0 66.0499664 -500450.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13939.148 -1.154967461D+03 7.938916050D+01 2.103693712D+00 1.246889916D-02 1.124804085D-04 -5.856114450D-07 9.900160190D-10 0.000000000D+00-6.212420160D+04 1.677568446D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13939.148 -1.958336705D+05 3.375092260D+03-1.927469051D+01 8.603445290D-02-1.007066779D-04 6.331779050D-08-1.637452795D-11 0.000000000D+00-7.738157410D+04 1.323128898D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13939.148 3.204937290D+06-1.428544073D+04 2.925603514D+01-2.383406249D-03 4.219684520D-07 -4.006683490D-11 1.578531629D-15 0.000000000D+00 2.254673498D+04-1.640068389D+02 C2H4I2 DiIodoethane (CH2I)2 HF298=73.123+/-0.88 kJ ATcT C 2011 3 T 9/11 C 2.00H 4.00I 2.00 0.00 0.00 0 281.8621000 73123.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17012.457 7.171084280D+03-4.941093810D+02 1.532633638D+01-8.629385910D-02 4.967438770D-04 -1.260399804D-06 1.363965355D-09 0.000000000D+00 8.363162690D+03-3.582830500D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17012.457 -1.614413280D+05 3.078237539D+03-1.723953186D+01 8.696481340D-02-1.074437202D-04 7.056701660D-08-1.886040939D-11 0.000000000D+00-7.192045850D+03 1.269059826D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17012.457 3.134328698D+06-1.347441514D+04 2.895220361D+01-2.010976467D-03 3.318531700D-07 -2.907491843D-11 1.045802107D-15 0.000000000D+00 8.669309830D+04-1.531753197D+02 C2H4O vinyl alcohol CH2=CH(OH) HF298=-29.8 kcal Holm & Losing JACS 104,(1982) 3 T03/10 C 2.00H 4.00O 1.00 0.00 0.00 0 44.0525600 -124683.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13662.021 -7.267794860D+02 5.644568780D+01 2.501371805D+00 1.139137260D-02 7.602010440D-05 -3.667578080D-07 6.516318390D-10 0.000000000D+00-1.681585903D+04 1.412540562D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13662.021 -6.331897850D+04 1.507938884D+03-1.004042352D+01 6.614823310D-02-8.480846080D-05 5.816082700D-08-1.614581850D-11 0.000000000D+00-2.310442329D+04 7.845007500D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13662.021 3.036300659D+06-1.264190587D+04 2.591067683D+01-1.813026397D-03 2.906182507D-07 -2.452663059D-11 8.403481200D-16 0.000000000D+00 5.871903750D+04-1.417211900D+02 C2H4O- Acetaldehyde anion HF298=-55.597 +/-1.91 kJ ATcT C 2011 2 T 8/11 C 2.00H 4.00O 1.00E 1.00 0.00 0 44.0531086 -55597.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13284.587 -4.354018090D+04 1.466518328D+03-7.597582450D+00 4.379005580D-02-3.983959160D-05 2.068676115D-08-4.728372700D-12 0.000000000D+00-1.455618832D+04 6.934538210D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13284.587 2.965782016D+06-1.377081470D+04 2.693471203D+01-2.913987892D-03 5.767024470D-07 -6.078379790D-11 2.638237765D-15 0.000000000D+00 7.329721500D+04-1.506989371D+02 C2H4O2 acetaldehyde-1-ol OHCH2CH=O G3B3 calc by Burcat HF298=-73.268 kcal 3 T11/09 C 2.00H 4.00O 2.00 0.00 0.00 0 60.0519600 -306553.312 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 1.902357659D+02 3.455764330D+01 5.887996440D-01 8.917607430D-02-5.852828780D-04 1.931521437D-06-2.381338048D-09 0.000000000D+00-3.873668150D+04 2.099021556D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 -2.548229711D+05 4.300749830D+03-2.206000487D+01 8.561400060D-02-9.494427690D-05 5.711334150D-08-1.426979451D-11 0.000000000D+00-5.872368410D+04 1.540913027D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15205.761 3.337521110D+06-1.452933246D+04 2.859003498D+01-2.249872991D-03 3.848310900D-07 -3.533617600D-11 1.347092693D-15 0.000000000D+00 4.788072910D+04-1.571395943D+02 C2H4O2+ Acetic acid cation ATcT C 2011 HF298=888.25+/-5.5 kJ 2 T 8/11 C 2.00H 4.00O 2.00E -1.00 0.00 0 60.0514114 888250.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13960.560 1.193155574D+05-5.166704110D+02-4.584568840D-01 3.761671610D-02-3.277029460D-05 1.679855326D-08-4.019053620D-12 0.000000000D+00 1.088982442D+05 2.665805626D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13960.560 2.147430084D+06-1.446965420D+04 3.343115720D+01-5.480730910D-03 1.288328654D-06 -1.537378846D-10 7.316212840D-15 0.000000000D+00 1.870491900D+05-1.896697244D+02 C2H4O2 methylformate HF298=-357.796+/-0.6 kJ REF=ATcT C 2011 3 T 7/11 C 2.00H 4.00O 2.00 0.00 0.00 0 60.0519600 -357796.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 -3.249001480D+03 2.173436825D+02-2.270200052D+00 1.029844155D-01-6.223780140D-04 1.946869735D-06-2.300234559D-09 0.000000000D+00-4.545355590D+04 3.234913300D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 -2.768418801D+05 4.670342360D+03-2.465861584D+01 9.003370350D-02-9.697779000D-05 5.676841100D-08-1.386681085D-11 0.000000000D+00-6.646957740D+04 1.660230086D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14323.092 3.585659510D+06-1.599051502D+04 3.049019687D+01-2.872850595D-03 5.303145810D-07 -5.256974790D-11 2.162688855D-15 0.000000000D+00 5.034628390D+04-1.740355149D+02 C2H4O3 Glycolic acid HO-CH2-COOH Dorofeeva JPCRD 30 (2001),475 3 T 8/03 C 2.00H 4.00O 3.00 0.00 0.00 0 76.0513600 -583000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 -3.819790040D+03 2.566028391D+02-1.882845160D+00 7.349692530D-02-2.962448408D-04 9.738056180D-07-1.282230066D-09 0.000000000D+00-7.300850040D+04 3.504299440D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 -3.151149841D+05 5.706100580D+03-3.690247080D+01 1.564348482D-01-2.039991340D-04 1.340128855D-07-3.507644330D-11 0.000000000D+00-9.808286750D+04 2.272524710D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17007.000 1.859541209D+06-9.541099160D+03 2.813759069D+01-6.189889660D-04 1.673639202D-08 7.557318090D-12-6.662798270D-16 0.000000000D+00-1.861654321D+04-1.452428283D+02 C2H5 ethyl radical IUPAC Task Group on Selected Radicals HF298=119.7+/-0.7 kJ 3 IU1/07 C 2.00H 5.00 0.00 0.00 0.00 0 29.0611000 119700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 1.000122223D+03-7.184954890D+01 6.514236830D+00-2.721604001D-02 1.733311722D-04 -4.267488210D-07 4.979505540D-10 0.000000000D+00 1.315649102D+04-4.920168120D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 -1.581418969D+05 2.951860350D+03-1.669319318D+01 6.854963890D-02-7.886018240D-05 5.081328380D-08-1.364160041D-11 0.000000000D+00-4.193939860D+02 1.159912648D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12204.409 4.002746530D+06-1.617823589D+04 2.750761921D+01-2.836993429D-03 5.145367570D-07 -5.002500380D-11 2.017000468D-15 0.000000000D+00 1.109088855D+05-1.611439777D+02 C2H5+ Ethyl cation ATcT C 2011 HF298=909.095+/-0.38 kJ 2 T 7/11 C 2.00H 5.00E -1.00 0.00 0.00 0 29.0605514 909095.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.223 3.503625800D+04 1.004823103D+03-9.305758760D+00 5.229942240D-02-5.660927460D-05 3.425634180D-08-8.672445130D-12 0.000000000D+00 1.046173123D+05 7.178853410D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11340.223 3.826458400D+06-1.550545105D+04 2.681475775D+01-2.533191073D-03 4.461759840D-07 -4.227053160D-11 1.665600886D-15 0.000000000D+00 2.015748055D+05-1.567684863D+02 C2H5- Ethyl anion ATcT C 2011 HF298=138.43+/-2.4 kJ 2 T 7/11 C 2.00H 5.00E 1.00 0.00 0.00 0 29.0616486 138430.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11502.188 1.550834449D+05-9.601817310D+02 2.217225394D+00 2.190384031D-02-1.544126241D-05 7.149013150D-09-1.716631512D-12 0.000000000D+00 2.112857065D+04 7.761948410D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11502.188 3.531722160D+06-1.548890637D+04 2.792831579D+01-3.237159700D-03 6.370355720D-07 -6.680806300D-11 2.887234363D-15 0.000000000D+00 1.078261122D+05-1.636071322D+02 C2H5Br Bromoethane. CH3CH2Br HF298=-61.60+/-1.01 kJ ATcT A 3 ATcT/A C 2.00H 5.00BR 1.00 0.00 0.00 0 108.9651000 -61600.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.044 -3.763733120D+03 3.020084708D+02-5.074967980D+00 1.217492901D-01-6.971155350D-04 2.184006370D-06-2.608001837D-09 0.000000000D+00-9.971448920D+03 4.503299670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.044 -1.905528693D+05 3.604454080D+03-2.216622107D+01 9.579155080D-02-1.185204121D-04 7.874242930D-08-2.137188883D-11 0.000000000D+00-2.533175319D+04 1.479642742D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13584.044 3.557489400D+06-1.551254932D+04 3.009009867D+01-2.682562664D-03 4.812428880D-07 -4.619637220D-11 1.836674424D-15 0.000000000D+00 8.320780020D+04-1.703598468D+02 BrC2H4OH BromoEthanol BrCH2CH2OH ATcT C 2011 HF298=-220.75+/-0.53 kJ 3 T 7/11 C 2.00H 5.00O 1.00BR 1.00 0.00 0 124.9645000 -220750.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15650.606 -5.789781300D+03 4.459560540D+02-8.976270560D+00 1.673975106D-01-8.660234400D-04 2.478419571D-06-2.763470114D-09 0.000000000D+00-2.981957978D+04 6.392513700D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15650.606 -2.164654096D+05 3.935962310D+03-2.400758122D+01 1.098654804D-01-1.396546035D-04 9.322858110D-08-2.512600219D-11 0.000000000D+00-4.636537710D+04 1.606265782D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15650.606 3.617033360D+06-1.505534584D+04 3.100427022D+01-1.765174674D-03 2.398439260D-07 -1.557771371D-11 3.222096640D-16 0.000000000D+00 6.111319920D+04-1.699731512D+02 C2H5Cl Chloroethane. CH3CH2Cl HF298=-106.8+/-0.41 kJ ATcT A 3 T06/11 C 2.00H 5.00CL 1.00 0.00 0.00 0 64.5138000 -111235.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.568 -4.207242850D+03 3.159479184D+02-4.991096810D+00 1.160551340D-01-6.541195550D-04 2.020248715D-06-2.355100629D-09 0.000000000D+00-1.596697403D+04 4.396509960D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.568 -1.922283308D+05 3.675466220D+03-2.291555658D+01 9.735338720D-02-1.201441508D-04 7.963569130D-08-2.158010771D-11 0.000000000D+00-3.154498126D+04 1.506843051D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13282.568 3.559548780D+06-1.564163660D+04 3.019564336D+01-2.726915391D-03 4.913489230D-07 -4.738020080D-11 1.892445379D-15 0.000000000D+00 7.796610080D+04-1.727080044D+02 ClC2H4OH ChloroEthanol ATcT C 2011 HF298=-266.76+/-0.6 kJ 3 T 7/11 C 2.00H 5.00O 1.00CL 1.00 0.00 0 80.5132000 -266760.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.948 -6.332240020D+03 4.610383170D+02-8.629627510D+00 1.527617735D-01-7.370248440D-04 1.972660532D-06-2.020807631D-09 0.000000000D+00-3.537976980D+04 6.228612190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.948 -2.240551439D+05 4.054413920D+03-2.480702197D+01 1.108059652D-01-1.397703859D-04 9.280537130D-08-2.492408990D-11 0.000000000D+00-5.240110660D+04 1.639050998D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15256.948 3.649129490D+06-1.531444775D+04 3.121868820D+01-1.856417736D-03 2.608689825D-07 -1.806395233D-11 4.402329620D-16 0.000000000D+00 5.711678360D+04-1.731822967D+02 C2H5ClO2 CH2CLCH2OOH ALFACHLORO PEROXYETHANE BOZZELLI JPC 100 (1996) 8240 3 T01/97 C 2.00H 5.00O 2.00CL 1.00 0.00 0 96.5126000 -212965.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 -4.707014110D+03 3.042855797D+02-3.603902420D+00 9.150929360D-02-2.841969481D-04 5.354699530D-07-2.913192175D-10 0.000000000D+00-2.876097674D+04 4.317825530D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 -2.293721412D+05 4.003997290D+03-2.379719716D+01 1.146545900D-01-1.385362517D-04 8.886738530D-08-2.338310691D-11 0.000000000D+00-4.613773160D+04 1.594004765D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17852.976 3.897953710D+06-1.877941453D+04 4.101366390D+01-5.612267020D-03 1.184417742D-06 -1.300898664D-10 5.780861780D-15 0.000000000D+00 8.169242970D+04-2.347917145D+02 C2H5F Fluoroethane. CH3CH2F HF298=-272.54/-0.94 kJ ATcT C 3 T 6/11 C 2.00H 5.00F 1.00 0.00 0.00 0 48.0595032 -272540.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 -2.211376628D+03 1.725300402D+02-1.118570328D+00 6.730688130D-02-3.491402260D-04 1.017174919D-06-1.030622210D-09 0.000000000D+00-3.486271800D+04 2.800338085D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 -2.201097812D+05 4.098913550D+03-2.500993423D+01 9.950337180D-02-1.200518509D-04 7.825167390D-08-2.096012916D-11 0.000000000D+00-5.292104440D+04 1.625744615D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12887.523 3.719670290D+06-1.634148045D+04 3.065082710D+01-2.894382218D-03 5.265202260D-07 -5.128997450D-11 2.070236770D-15 0.000000000D+00 6.294460170D+04-1.774179538D+02 FC2H4OH FluoroMethanol ATcT C HF298=-424.32+/-1.05 kJ 3 T 7/11 C 2.00H 5.00O 1.00F 1.00 0.00 0 64.0589032 -424320.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14772.647 -4.896655440D+03 3.498424650D+02-5.335500640D+00 1.071458161D-01-4.398936110D-04 9.952418500D-07-7.708575730D-10 0.000000000D+00-5.392647660D+04 4.856578020D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14772.647 -2.540538900D+05 4.403378510D+03-2.581934700D+01 1.079915128D-01-1.307674315D-04 8.437844390D-08-2.222149461D-11 0.000000000D+00-7.307723160D+04 1.700267656D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14772.647 3.817278120D+06-1.624761576D+04 3.204157650D+01-2.219210993D-03 3.463809510D-07 -2.833385169D-11 9.331315850D-16 0.000000000D+00 4.384315820D+04-1.810438593D+02 C2H5I Iodooethane. HF298=-7.047+/-0.56 kJ ATcT A 3 ATcT/A C 2.00H 5.00I 1.00 0.00 0.00 0 155.9655700 -7047.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 -4.001900780D+02 8.113669910D+01 4.333181560D-01 5.476172740D-02-2.509441227D-04 8.101312100D-07-9.537451290D-10 0.000000000D+00-2.806016051D+03 2.324812581D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 -9.761579660D+04 2.138907224D+03-1.412255495D+01 8.052348300D-02-1.015192715D-04 6.924236340D-08-1.925997293D-11 0.000000000D+00-1.196079366D+04 1.029044800D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14575.140 3.573993280D+06-1.553615464D+04 3.112732969D+01-2.700368113D-03 4.853419500D-07 -4.666120480D-11 1.857508464D-15 0.000000000D+00 8.963621050D+04-1.750074785D+02 ICH2CH2OH 2-Iodoethanol HF298=-150.20+/-2.36 kJ ATcT C 2011 3 T 9/11 C 2.00H 5.00I 1.00O 1.00 0.00 0 171.9649700 -150200.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15887.704 -1.202122973D+03 6.605763420D+01 2.333249283D+00 2.229407008D-02 7.571980930D-05 -5.628244900D-07 1.106330165D-09 0.000000000D+00-2.019973641D+04 1.801333479D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15887.704 -2.520947328D+05 4.337649000D+03-2.482957072D+01 1.065300390D-01-1.272254647D-04 8.114927170D-08-2.116639612D-11 0.000000000D+00-3.998284390D+04 1.660978219D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15887.704 3.934560730D+06-1.672029557D+04 3.329655570D+01-2.300049189D-03 3.615503180D-07 -2.988872457D-11 1.000030125D-15 0.000000000D+00 7.948816290D+04-1.875833999D+02 C2H5NO2 Glycine NH2-CH2-C(O)OH HF298=-93.62+/-2 kcal G3B3 Burcat 3 T06/10 C 2.00H 5.00N 1.00O 2.00 0.00 0 75.0666400 -391706.080 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 -1.742127015D+03 9.791650160D+01 1.873594555D+00 2.934299136D-02-6.637496600D-06 -4.421686510D-09 5.524960010D-11 0.000000000D+00-4.949174710D+04 2.439206388D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 -1.167841650D+05 2.468661749D+03-1.680012158D+01 9.836966940D-02-1.235672828D-04 8.202073320D-08-2.202706865D-11 0.000000000D+00-5.999152680D+04 1.220806968D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16979.165 3.924891200D+06-1.625358822D+04 3.403047120D+01-1.449592172D-03 8.909512180D-08 7.437591810D-12-9.078156700D-16 0.000000000D+00 4.733720670D+04-1.859237137D+02 C2H5NO2 NitroEthane C2H5NO2 HF298=-25.806+/-2 kcal G3B3 Burcat 3 T06/10 C 2.00H 5.00N 1.00O 2.00 0.00 0 75.0666400 -107972.304 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 7.536057250D+02 1.388919164D+01 2.295992950D+00 6.245032860D-02-4.374958090D-04 1.808783681D-06-2.652311793D-09 0.000000000D+00-1.499706120D+04 1.549410773D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 -2.072531292D+05 3.839831560D+03-2.265482173D+01 1.012447359D-01-1.133967872D-04 6.914802850D-08-1.761548205D-11 0.000000000D+00-3.243090730D+04 1.535653581D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16851.493 3.922814180D+06-1.896123624D+04 3.903228600D+01-4.426430140D-03 8.791899960D-07 -9.235787320D-11 3.985856450D-15 0.000000000D+00 9.604604230D+04-2.260816809D+02 C2H5NO3 Ethyl Nitrate C2H5ONO2 HF298=-37.04 kcal Gray et al JCS (1956),210 3 T06/10 C 2.00H 5.00N 1.00O 3.00 0.00 0 91.0660400 -154983.728 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 -2.047528610D+03 1.843663636D+02-2.794981707D+00 1.170053176D-01-6.267545040D-04 2.037764773D-06-2.503931257D-09 0.000000000D+00-2.137796090D+04 3.559561890D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 -2.090296876D+05 3.941636690D+03-2.449841536D+01 1.173996345D-01-1.348602199D-04 8.340157850D-08-2.148949762D-11 0.000000000D+00-3.867613100D+04 1.610882824D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18291.052 3.246476750D+06-1.857974194D+04 4.329136820D+01-5.263543940D-03 1.107321326D-06 -1.216323803D-10 5.439304810D-15 0.000000000D+00 8.515265480D+04-2.508338342D+02 C2H5N3 Ethyl Azyde Burcat G3B3 calc HF298=63.74 kcal HF0=68.310 kcal 3 A12/04 C 2.00H 5.00N 3.00 0.00 0.00 0 71.0813200 266872.256 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 8.083205940D+02-6.047740650D+01 5.367136530D+00-1.194441553D-02 2.095767968D-04 -6.156952500D-07 7.294761680D-10 0.000000000D+00 3.039712654D+04 3.916861010D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 -1.786588020D+05 3.146264965D+03-1.824113698D+01 8.791973930D-02-9.248120440D-05 5.424712330D-08-1.353019565D-11 0.000000000D+00 1.581888719D+04 1.273703780D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15760.911 5.986558680D+06-2.552903564D+04 4.620231260D+01-6.988961590D-03 1.339855730D-06 -1.343224102D-10 5.524470500D-15 0.000000000D+00 1.826914953D+05-2.806405034D+02 C2H5O CH3CH2O* Ethoxy Radical HF298=-11.47+/-0.5 kJ ATcT C 2011 3 T06/11 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -11470.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.639 -2.087906551D+03 1.640610467D+02-8.283239560D-01 6.134250830D-02-2.886640770D-04 8.517312850D-07-9.115394240D-10 0.000000000D+00-3.501007340D+03 2.686794262D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.639 -1.364701654D+05 2.656016711D+03-1.610887044D+01 7.740343910D-02-9.197064000D-05 6.023883200D-08-1.632653347D-11 0.000000000D+00-1.490641240D+04 1.132156340D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.639 3.766261990D+06-1.625141398D+04 3.068823497D+01-2.936157025D-03 5.398383220D-07 -5.315961490D-11 2.169057651D-15 0.000000000D+00 9.394734790D+04-1.769038707D+02 C2H5O- Ethoxy anion ATcT C 2011 HF298=-184.37+/-0.93 kJ 2 T 8/11 C 2.00H 5.00O 1.00E 1.00 0.00 0 45.0610486 -184370.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13116.930 -2.026953312D+05 3.388166600D+03-1.689013439D+01 6.514186840D-02-5.925922120D-05 3.004704597D-08-6.614285520D-12 0.000000000D+00-3.955100090D+04 1.214229761D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13116.930 3.526860530D+06-1.675955068D+04 3.175552460D+01-3.542731270D-03 7.013988380D-07 -7.397011720D-11 3.212702440D-15 0.000000000D+00 7.527057720D+04-1.858020171D+02 C2H5O CH2CH2OH CAS# 4422-54-2 HF298=-25.82+/-0.6 kJ ATcT C 2011 3 T05/11 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -25820.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15094.595 -3.359599230D+02 1.373508829D+01 3.937237800D+00 7.667813960D-03 1.024007461D-04 -5.782632480D-07 1.101485601D-09 0.000000000D+00-4.966857030D+03 9.553657720D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15094.595 -1.449854255D+05 2.720687859D+03-1.515045825D+01 7.596988150D-02-9.325772530D-05 6.232838650D-08-1.703870726D-11 0.000000000D+00-1.724379655D+04 1.114048960D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15094.595 3.768859150D+06-1.514941723D+04 2.864932438D+01-2.159557275D-03 3.460511120D-07 -2.917290398D-11 9.924029270D-16 0.000000000D+00 8.635748870D+04-1.592129877D+02 C2H5O CH3CH*OH CAS# 2348-46-1 HF298=-55.29+/-0.6 kJ ATcT C 2011 3 T06/11 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 -55287.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 -1.312332602D+03 9.607794040D+01 1.619770183D+00 3.619968280D-02-1.309519861D-04 3.338751070D-07-2.729704442D-10 0.000000000D+00-8.665403550D+03 1.846711749D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 -1.881087828D+05 3.346306590D+03-1.867917895D+01 8.198885710D-02-9.816423710D-05 6.371296050D-08-1.692701221D-11 0.000000000D+00-2.367187828D+04 1.307380050D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14262.864 4.059770190D+06-1.588482930D+04 2.868943586D+01-2.060684842D-03 3.090660940D-07 -2.389340525D-11 7.225495970D-16 0.000000000D+00 8.780036950D+04-1.617534158D+02 C2H5O+ CH3C*HOH+ CAS# 18682-96-7 HF298=601.016+/-0.4 ATcT C 2011 2 T08/11 C 2.00H 5.00O 1.00E -1.00 0.00 0 45.0599514 601016.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13046.557 -6.369370460D+04 2.002525485D+03-1.273932224D+01 6.339247860D-02-6.779153310D-05 4.049023060D-08-1.012525615D-11 0.000000000D+00 6.216631530D+04 9.449436110D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13046.557 4.449572510D+06-1.772886847D+04 3.076211512D+01-2.745895220D-03 4.701048890D-07 -4.325353720D-11 1.654228180D-15 0.000000000D+00 1.779010814D+05-1.804906947D+02 C2H5O- CH3C*HOH- CAS# 88032-18-2 HF298=-39.32+/-2.4 ATcT C 2011 2 T08/11 C 2.00H 5.00O 1.00E 1.00 0.00 0 45.0610486 -39320.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14446.222 7.981728830D+04-3.493058420D+02 1.577575914D+00 2.999814509D-02-2.746190395D-05 1.555341615D-08-3.935578830D-12 0.000000000D+00-4.061101510D+03 1.643712990D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14446.222 3.839368700D+06-1.566811829D+04 2.948650545D+01-2.621392129D-03 4.692233120D-07 -4.523599230D-11 1.814764972D-15 0.000000000D+00 8.771970510D+04-1.669207863D+02 C2H5O CH3-O-CH2 HF298=0.96 kJ Janoschek Rossi Int. J. Chem. Kinet 36 (2004) 3 A10/04 C 2.00H 5.00O 1.00 0.00 0.00 0 45.0605000 960.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 -4.630123320D+02 9.142368680D+01-2.110014142D-01 6.861572930D-02-3.248716140D-04 9.410121710D-07-1.134628651D-09 0.000000000D+00-1.856959007D+03 2.324219239D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 -1.892901419D+05 2.883291176D+03-1.264996760D+01 5.904187390D-02-6.099742000D-05 3.588728090D-08-8.935262190D-12 0.000000000D+00-1.532768325D+04 9.934745750D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14498.332 4.476671470D+06-1.740082978D+04 3.036357348D+01-2.855771139D-03 5.024727550D-07 -4.747379550D-11 1.863051152D-15 0.000000000D+00 1.040876028D+05-1.748390292D+02 C2H5O2 HOCH2CH2O* Ethane-di-ol Radical HF298=-38.154 kcal Burcat G3B3 3 T11/09 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -159636.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 8.545279930D+02-7.564843400D+01 6.280311910D+00 1.691453906D-03 3.677314470D-05 -1.467417237D-07 3.654595610D-10 0.000000000D+00-2.091573029D+04 2.058061630D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 -3.035757206D+05 5.304653550D+03-2.966748914D+01 1.125308997D-01-1.313325161D-04 8.226377560D-08-2.120254992D-11 0.000000000D+00-4.559023170D+04 1.963552596D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16190.205 3.692234350D+06-1.629824065D+04 3.204916800D+01-2.128793010D-03 3.011048257D-07 -2.300607950D-11 7.304768580D-16 0.000000000D+00 7.569943970D+04-1.786023044D+02 C2H5O2 HOCH2C*HOH Ethane-di-ol Radical HF298=-49.580 kcal Burcat G3B3 3 T11/09 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -207442.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 4.469315880D+03-3.209958850D+02 1.201729805D+01-6.252078000D-02 4.157796450D-04 -1.203688341D-06 1.523383943D-09 0.000000000D+00-2.591485543D+04-2.118680269D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 -2.610940305D+05 4.742964220D+03-2.780255969D+01 1.157533594D-01-1.449172829D-04 9.504607860D-08-2.516933452D-11 0.000000000D+00-4.859984570D+04 1.845069400D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16708.995 3.521349290D+06-1.422837327D+04 2.893836945D+01-8.321964280D-04-2.294630905D-08 1.715993181D-11-1.231610847D-15 0.000000000D+00 5.820929990D+04-1.550029606D+02 C2H5O2 C2H5OO HF298=-6.86 kcal REF=Atkinson et al JPCRD 191,(1999),191 3 T10/10 C 2.00H 5.00O 2.00 0.00 0.00 0 61.0599000 -28702.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 -1.999764979D+03 1.573748818D+02-1.278006343D+00 8.928114220D-02-4.677418120D-04 1.386009796D-06-1.492639006D-09 0.000000000D+00-5.842688910D+03 2.984521531D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 -2.443661393D+05 4.511787350D+03-2.723865877D+01 1.155754685D-01-1.433954529D-04 9.443355910D-08-2.536418389D-11 0.000000000D+00-2.590153474D+04 1.772469745D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15897.304 3.182893880D+06-1.500511435D+04 3.211510010D+01-2.344948518D-03 3.586953910D-07 -2.948367445D-11 1.010193735D-15 0.000000000D+00 8.257482820D+04-1.793678133D+02 C2H5S ethyl thio radical CH3CH2S* HF298=23.324 kcal Burcat G3B3 calc 3 T11/08 C 2.00H 5.00S 1.00 0.00 0.00 0 61.1271000 97587.616 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 -2.617744574D+03 1.928976162D+02-1.330718739D+00 6.171200840D-02-2.095564106D-04 3.924584620D-07-2.115516938D-10 0.000000000D+00 9.459314460D+03 3.032879549D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 -2.034102716D+05 3.275216390D+03-1.648366653D+01 7.135817820D-02-7.772002170D-05 4.738252050D-08-1.212350223D-11 0.000000000D+00-5.264381830D+03 1.197900787D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13877.295 4.259385550D+06-1.737161104D+04 3.112362876D+01-3.022662554D-03 5.476940630D-07 -5.327134760D-11 2.150933280D-15 0.000000000D+00 1.147493490D+05-1.794573960D+02 C2H6- Ethane anion ATcT C 2011 HF298=-13.22+/-3.1 kJ 2 T 7/11 C 2.00H 6.00E 1.00 0.00 0.00 0 30.0695886 -13220.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12116.550 2.135241083D+05-1.396936675D+03 2.631030827D+00 2.527315786D-02-1.447541725D-05 4.058989150D-09-5.139849930D-13 0.000000000D+00 5.297710160D+03 3.016134233D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12116.550 3.235169030D+06-1.641231313D+04 3.207563200D+01-3.805914810D-03 7.782634880D-07 -8.420635970D-11 3.732868430D-15 0.000000000D+00 9.298453120D+04-1.911806509D+02 Bi(CH3)2 HF298=265/-22J Martinho Simoes CAS # N/A based on HF298Bi(CH3)3 3 T04/09 BI 1.00C 2.00H 6.00 0.00 0.00 0 239.0494200 265000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 6.953635440D+03-3.856109400D+02 1.082649798D+01-4.150566980D-02 2.680146732D-04 -3.602151960D-07-1.849270850D-10 0.000000000D+00 3.112954122D+04-1.919470129D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 6.280489520D+04-8.438640510D+02 5.983328190D+00 3.198883790D-02-4.135706770D-05 3.147732929D-08-9.563493400D-12 0.000000000D+00 3.399260280D+04-4.753301060D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17415.887 5.092195470D+06-1.828380034D+04 3.308810630D+01-2.507849554D-03 3.898070230D-07 -3.160914337D-11 1.025620677D-15 0.000000000D+00 1.416850768D+05-1.851766161D+02 CH3-N*-CH3 Dimethyl-azide Dimethyl-amidogen Radical BURCAT G3B3 HF298=159.85 kJ 3 T10/10 C 2.00H 6.00N 1.00 0.00 0.00 0 44.0757800 159854.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 -4.113741200D+03 3.290955160D+02-5.911065550D+00 1.319465247D-01-7.075675550D-04 2.019297833D-06-2.160974882D-09 0.000000000D+00 1.651571730D+04 5.045675580D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 -2.526291049D+05 4.531416820D+03-2.685048474D+01 1.074025930D-01-1.300758313D-04 8.543324020D-08-2.301806769D-11 0.000000000D+00-3.216590310D+03 1.769663500D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14120.151 4.638493620D+06-1.921923173D+04 3.443507090D+01-3.195354740D-03 5.621100670D-07 -5.291412300D-11 2.063176147D-15 0.000000000D+00 1.329731505D+05-1.996650286D+02 CH2*-NH-CH3 Methyliden-Methyl-Amine Janoschek & Rossi Int. J. Chem Kin.36,2004 3 A09/04 C 2.00H 6.00N 1.00 0.00 0.00 0 44.0757800 156580.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 -5.302012320D+03 3.821657690D+02-6.330796960D+00 1.236903111D-01-6.094910580D-04 1.737898983D-06-1.938625284D-09 0.000000000D+00 1.588953904D+04 4.963927970D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 -1.887484855D+05 3.408009060D+03-2.044344907D+01 9.383562670D-02-1.154624922D-04 7.675145840D-08-2.076783531D-11 0.000000000D+00 1.584359350D+03 1.370016743D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14356.235 4.854251650D+06-1.879138253D+04 3.322503330D+01-2.508824851D-03 3.828156060D-07 -3.027070798D-11 9.465721370D-16 0.000000000D+00 1.309056406D+05-1.945814478D+02 C2H6N2 Azomethane CH3NNCH3 HF298=35.54 kcal Pamidimukkala & Skinner JPCRD 82 3 T01/10 C 2.00H 6.00N 2.00 0.00 0.00 0 58.0825200 148699.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16523.124 -3.201392630D+03 2.544734332D+02-4.218062840D+00 1.184747090D-01-5.069387350D-04 1.068140198D-06-7.164336940D-10 0.000000000D+00 1.512353463D+04 4.237303510D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16523.124 -3.744329880D+05 5.879622450D+03-2.980819743D+01 1.084467401D-01-1.162679476D-04 6.876394450D-08-1.708888373D-11 0.000000000D+00-1.190465811D+04 1.980204832D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16523.124 4.909550380D+06-2.140782877D+04 3.944958450D+01-4.103820550D-03 7.792705110D-07 -7.924664940D-11 3.335900070D-15 0.000000000D+00 1.436684734D+05-2.323391580D+02 C2H6N2O2 N-methyl-N-nitro-methaneamine (CH3)2N-NO2 Thermochim. Acta 240 (1994) 3 T10/99 C 2.00H 6.00N 2.00O 2.00 0.00 0 90.0813200 -4800.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 9.226480410D+02 3.938690980D+01-9.411417950D-01 1.145291696D-01-6.282555860D-04 2.113910399D-06-2.731794281D-09 0.000000000D+00-2.958599451D+03 2.542145785D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 -2.505916400D+05 4.355199110D+03-2.503965779D+01 1.192892400D-01-1.337866964D-04 8.123527840D-08-2.057959746D-11 0.000000000D+00-2.303724323D+04 1.650327653D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19782.745 4.107575560D+06-2.080410647D+04 4.577366300D+01-4.650819730D-03 8.822396970D-07 -8.910012040D-11 3.722224600D-15 0.000000000D+00 1.175967443D+05-2.685406593D+02 C2H6O CH3OCH3 DiMethylEther HF298=-183.935+/-0.45 kJ REF=ATcT A 3 T03/10 C 2.00H 6.00O 1.00 0.00 0.00 0 46.0684400 -183935.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 -1.432852279D+03 1.589837048D+02-2.063603679D+00 9.364913060D-02-4.931606060D-04 1.430317403D-06-1.618640238D-09 0.000000000D+00-2.429337243D+04 2.897345594D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 -2.682378838D+05 4.280972630D+03-2.140393889D+01 8.095764540D-02-8.243111480D-05 4.765170630D-08-1.179065524D-11 0.000000000D+00-4.399015710D+04 1.460876475D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14354.432 4.876394890D+06-2.069062658D+04 3.615795580D+01-4.046396280D-03 7.751310160D-07 -7.944941690D-11 3.367987180D-15 0.000000000D+00 1.004308671D+05-2.175723191D+02 C2H6O2 1,2-ethanediol HF298=-92.582 kcal G3B3 HF298=-389.362 kJ ATcT A 3 T05/07 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -389362.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 7.321688190D+03-4.603186640D+02 1.320366847D+01-4.740474520D-02 1.636594651D-04 -7.387362000D-08-1.690010066D-10 0.000000000D+00-4.723499720D+04-2.997146597D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 -3.534439960D+05 6.344009060D+03-3.759194000D+01 1.397810612D-01-1.696116800D-04 1.088592502D-07-2.841755191D-11 0.000000000D+00-7.786827520D+04 2.373565967D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16376.277 4.488952240D+06-1.843560382D+04 3.452171270D+01-1.701398099D-03 1.342782629D-07 2.430888664D-12-6.674117270D-16 0.000000000D+00 6.172204140D+04-1.973544175D+02 C2H6O2 Dimethyl Peroxide CH3-O-O-CH3 Dorofeeva et al JPCRD 30, (2001),475. 3 T12/10 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -125500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 6.384086490D+01 3.547152030D+01 9.898515850D-01 7.248891470D-02-3.372029040D-04 9.759926260D-07-1.098775212D-09 0.000000000D+00-1.725195117D+04 1.798252091D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 -2.692461822D+05 4.172600410D+03-1.944489365D+01 7.955929010D-02-6.401102310D-05 2.438583029D-08-3.178079420D-12 0.000000000D+00-3.699076880D+04 1.387930222D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17464.062 1.931588210D+06-1.377049398D+04 3.511693170D+01-2.505872958D-03 4.937785670D-07 -5.388270570D-11 2.429842152D-15 0.000000000D+00 5.959955260D+04-1.977851860D+02 C2H6O2 Peroxyethane C2H5O-OH HF298=-38.738 kcal Burcat G3B3 3 T02/10 C 2.00H 6.00O 2.00 0.00 0.00 0 62.0678400 -162079.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 -1.500535545D+03 1.236177662D+02-4.015663400D-01 7.854420450D-02-4.096848040D-04 1.326259485D-06-1.591484517D-09 0.000000000D+00-2.182816134D+04 2.687569520D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 -2.740213391D+05 4.953348660D+03-3.017057706D+01 1.260219493D-01-1.533014701D-04 9.842048050D-08-2.573072330D-11 0.000000000D+00-4.406872670D+04 1.933682263D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16340.063 3.641157660D+06-1.640319689D+04 3.445130100D+01-2.001868285D-03 2.450059732D-07 -1.359507565D-11 1.824139681D-16 0.000000000D+00 7.504245230D+04-1.947936373D+02 C2H6S ethane thiol C2H5SH HF298=-10.4 kcal Burcat G3B3 3 T11/08 C 2.00H 6.00S 1.00 0.00 0.00 0 62.1350400 -43513.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 -2.379721882D+03 2.215335516D+02-4.047828380D+00 1.291542338D-01-7.166223710D-04 2.106390622D-06-2.403063455D-09 0.000000000D+00-7.741712330D+03 3.934891300D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 -2.357343881D+05 3.855250850D+03-1.919173077D+01 8.045698890D-02-8.806236850D-05 5.438125040D-08-1.412195477D-11 0.000000000D+00-2.516659626D+04 1.365224645D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15509.103 5.014323500D+06-2.013090416D+04 3.509864120D+01-3.466827910D-03 6.243888270D-07 -6.033975720D-11 2.419815607D-15 0.000000000D+00 1.146687572D+05-2.056667241D+02 C2H6S dimethylsulfide CH3SCH3 HF298=-8.455 kcal Burcat G3B3 3 T12/08 C 2.00H 6.00S 1.00 0.00 0.00 0 62.1350400 -35375.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 2.070370901D+02 8.627793090D+01-1.962929193D+00 1.251546387D-01-8.223539280D-04 2.784747570D-06-3.581950260D-09 0.000000000D+00-6.285937420D+03 2.752243407D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 -2.185397671D+05 3.761693460D+03-1.979962295D+01 8.494362030D-02-9.586620500D-05 6.040036830D-08-1.585114325D-11 0.000000000D+00-2.355742230D+04 1.370205764D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15575.642 5.184224960D+06-2.048390985D+04 3.545788850D+01-3.312636010D-03 5.762360720D-07 -5.370829500D-11 2.075671077D-15 0.000000000D+00 1.179940484D+05-2.100059211D+02 C2H6S2 dimethyldisulfide CH3SSCH3 HF298=-4.238 kcal Burcat G3B3 3 T12/08 C 2.00H 6.00S 2.00 0.00 0.00 0 94.2010400 -17731.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 -1.249714609D+03 7.463478330D+01 2.416775562D+00 6.308392690D-02-2.603332739D-04 6.805567760D-07-7.054201090D-10 0.000000000D+00-4.802118750D+03 1.783361717D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 -2.073095497D+05 3.320707440D+03-1.436797528D+01 7.591062810D-02-8.381712420D-05 5.217641510D-08-1.358255319D-11 0.000000000D+00-2.019436010D+04 1.157224521D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20089.031 4.916484890D+06-1.931998570D+04 3.594498900D+01-2.399195385D-03 3.122518284D-07 -2.244735117D-11 6.913222210D-16 0.000000000D+00 1.124576907D+05-2.016570431D+02 C2H6Sb SB(CH3)2 HF298=34.4+/-1.07 kcal Allendorf BAC/MP4 3 T04/09 SB 1.00C 2.00H 6.00 0.00 0.00 0 151.8290400 143929.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 1.243170823D+04-8.600109170D+02 2.472077713D+01-1.840123328D-01 9.780263840D-04 -2.368763987D-06 2.303800062D-09 0.000000000D+00 1.801628895D+04-7.665454860D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 -3.982734120D+04 1.129351383D+03-5.202683540D+00 5.173205000D-02-5.757839930D-05 3.904811710D-08-1.123534599D-11 0.000000000D+00 1.043117554D+04 5.925141710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17350.939 5.547971480D+06-2.169268243D+04 3.726608130D+01-3.921407630D-03 7.215116430D-07 -7.111663440D-11 2.904806476D-15 0.000000000D+00 1.471248175D+05-2.174068676D+02 CH3-NH-CH3 Dimethylamine BURCAT G3B3 calc HF298=-15.26 kJ 3 A09/04 C 2.00H 7.00N 1.00 0.00 0.00 0 45.0837200 -15259.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 -5.588118260D+03 4.293989070D+02-8.535246660D+00 1.648299594D-01-9.124310580D-04 2.676326816D-06-3.014230730D-09 0.000000000D+00-4.893665130D+03 5.587382340D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 -3.233592170D+05 5.549915840D+03-3.207133830D+01 1.189527460D-01-1.380009645D-04 8.757487600D-08-2.295641765D-11 0.000000000D+00-2.920896952D+04 2.015996220D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14319.927 5.752013300D+06-2.320550057D+04 3.926616700D+01-3.659052910D-03 6.271602450D-07 -5.751243140D-11 2.183643165D-15 0.000000000D+00 1.365771786D+05-2.401312545D+02 C2H7N2 Unsym. Dimethyl Hydrazin Radical (CH3)2N-NH* BURCAT G3B3 calc 3 A10/04 C 2.00H 7.00N 2.00 0.00 0.00 0 59.0904600 207685.392 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 8.939595140D+02-1.081976516D+01 2.837327538D+00 2.421009658D-02-1.696838999D-05 8.128706420D-08-1.209753330D-10 0.000000000D+00 2.316536907D+04 1.230393126D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 -2.119819246D+05 3.687625570D+03-2.171062036D+01 9.950562530D-02-1.106303913D-04 6.880491550D-08-1.794419341D-11 0.000000000D+00 6.157295710D+03 1.450042356D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15824.351 6.225636970D+06-2.607947730D+04 4.612464880D+01-5.798589980D-03 1.142921464D-06 -1.192762086D-10 5.115717850D-15 0.000000000D+00 1.794190302D+05-2.822285342D+02 *CH2(CH3)-N-NH2 Unsymetrical DMH Radical HF298=61.82 kcal HF0=67.34 kc 3 T 2/07 C 2.00H 7.00N 2.00 0.00 0.00 0 59.0904600 258654.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 -7.650261510D+03 5.442837850D+02-1.037144076D+01 1.620100040D-01-6.504574480D-04 1.496924230D-06-1.322217866D-09 0.000000000D+00 2.729014362D+04 6.968278130D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 -1.567531112D+05 2.709339525D+03-1.582037225D+01 9.273399320D-02-1.130750162D-04 7.548389700D-08-2.056062526D-11 0.000000000D+00 1.660103371D+04 1.138918409D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17278.509 5.865710820D+06-2.247764792D+04 4.047929620D+01-2.968395329D-03 4.496131560D-07 -3.519804750D-11 1.084191316D-15 0.000000000D+00 1.650864577D+05-2.382155682D+02 CH3-NH-NH-CH3 Symetric Dimethyl Hydrazin trans Burcat HF298=25.376 kcal HF0=31.8 3 T 2/07 C 2.00H 8.00N 2.00 0.00 0.00 0 60.0984000 106173.184 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 -2.444073820D+03 2.809372902D+02-7.177162630D+00 1.837954848D-01-1.082309748D-03 3.372149550D-06-4.011586240D-09 0.000000000D+00 9.911060270D+03 5.061994680D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 -3.711743620D+05 6.416072210D+03-3.750500490D+01 1.440582570D-01-1.682084338D-04 1.072069717D-07-2.823717881D-11 0.000000000D+00-1.896473086D+04 2.341516194D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17318.517 6.953132070D+06-2.873187402D+04 4.989824860D+01-5.690242980D-03 1.025362289D-06 -9.910184010D-11 3.984864390D-15 0.000000000D+00 1.833910035D+05-3.072544572D+02 (CH3)2-N-NH2 Unsymetrical DMH Burcat G3B3 HF298=22.344 kcal HF0=28.952 kcal 3 T 2/07 C 2.00H 8.00N 2.00 0.00 0.00 0 60.0984000 93487.296 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 -8.624393550D+03 5.872092250D+02-1.074103529D+01 1.567279953D-01-5.809010970D-04 1.125784528D-06-6.071791430D-10 0.000000000D+00 7.309856910D+03 7.026039730D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 -3.760143180D+05 6.437050200D+03-3.942081150D+01 1.574019432D-01-1.915288429D-04 1.241194505D-07-3.282894310D-11 0.000000000D+00-2.047334885D+04 2.413909166D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16865.727 5.369995630D+06-2.338542681D+04 4.498505050D+01-3.757235880D-03 6.491188920D-07 -5.996222420D-11 2.292245932D-15 0.000000000D+00 1.478720471D+05-2.703580671D+02 C2H7N Ethyl amine C2H5NH2 HF298=-11.432+/-2. kcal Burcat G3B3 3 T 7/11 C 2.00H 7.00N 1.00 0.00 0.00 0 45.0837200 -47831.488 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14321.219 -5.356795500D+03 4.037645320D+02-7.551722950D+00 1.490145386D-01-8.153392370D-04 2.426899587D-06-2.753007944D-09 0.000000000D+00-8.739632560D+03 5.271866610D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14321.219 -2.452567306D+05 4.453281490D+03-2.705740922D+01 1.103403743D-01-1.315300657D-04 8.563400310D-08-2.288886182D-11 0.000000000D+00-2.778185024D+04 1.725247947D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14321.219 5.825102490D+06-2.282433696D+04 3.843972390D+01-3.201603730D-03 5.082177100D-07 -4.247843530D-11 1.440387464D-15 0.000000000D+00 1.308177765D+05-2.337967233D+02 CCN Radical Hf298:ATcT A. Gurvich,1991 Jacox,1998 p173. 3 ATcT/A C 2.00N 1.00 0.00 0.00 0.00 0 38.0281400 679070.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 -6.610172040D+03 4.487957620D+02-7.035244560D+00 1.120723914D-01-5.043051440D-04 1.149993672D-06-1.023352713D-09 0.000000000D+00 7.887729000D+04 5.094386670D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 -1.336745420D+04 4.574460320D+01 4.110483850D+00 4.508394290D-03-1.226232947D-06 -1.309532494D-09 7.273203050D-13 0.000000000D+00 7.995456720D+04 3.902269530D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11038.524 1.132252251D+05-1.430843601D+03 8.394405430D+00-2.629551704D-04 2.796021903D-08 1.215596917D-12-1.975586638D-16 0.000000000D+00 8.778257510D+04-2.321408794D+01 CNC CNC radical Amidogen Methanetetraylbis- HF298 ATcT A; Gurvich 91 3 tpis91 C 2.00N 1.00 0.00 0.00 0.00 0 38.0281400 675850.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -1.587673032D+03 1.385388030D+02-6.334695170D-01 5.777449600D-02-2.739212321D-04 6.843504840D-07-6.935359570D-10 0.000000000D+00 7.950470490D+04 2.245113675D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -6.590287500D+04 9.358273770D+02-1.169308764D+00 1.937791816D-02-2.108853022D-05 1.156558505D-08-2.559011844D-12 0.000000000D+00 7.538461130D+04 3.261304980D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11356.611 -6.947460300D+04-8.849345240D+02 8.167799400D+00-2.707572774D-04 6.066001380D-08 -7.046578710D-12 3.304554290D-16 0.000000000D+00 8.377720610D+04-2.141616755D+01 C2NO Cyanooxomethyl Radical OC*CN Dorofeeva et al JPCRD 30 (2001),475 3 T 6/03 C 2.00N 1.00O 1.00 0.00 0.00 0 54.0275400 210000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 1.423928473D+03-3.532554930D+01 2.761570439D+00 4.167346960D-02-2.266959954D-04 7.166739790D-07-9.329264690D-10 0.000000000D+00 2.380906411D+04 1.075736550D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 2.366787848D+04-5.442038650D+02 8.543483650D+00-3.265268870D-03 1.105174239D-05 -9.998116510D-09 3.070129094D-12 0.000000000D+00 2.595564589D+04-1.634720133D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13593.968 9.518807040D+05-4.476625510D+03 1.372012549D+01-1.660644068D-03 3.849633530D-07 -3.979109290D-11 1.524866360D-15 0.000000000D+00 4.974884340D+04-5.439801760D+01 C2N2+ NC-CN+ HF298=1606.684+/-0.43 kJ ATcT C 2011 2 T 9/11 C 2.00N 2.00E -1.00 0.00 0.00 0 52.0343314 1606684.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12828.110 2.083615629D+04-7.832718140D+02 9.903177000D+00-5.101288320D-03 1.228131891D-05 -9.879484770D-09 2.797051037D-12 0.000000000D+00 1.949550217D+05-2.789943553D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12828.110 5.928399400D+05-3.508268550D+03 1.287368621D+01-8.868547140D-04 1.866558579D-07 -2.065229728D-11 9.317106190D-16 0.000000000D+00 2.113989802D+05-5.161233080D+01 C2N2Hg (CN)2Hg Mercury dicyanide HF298=-372.4+/-9.4 kJ REF=Webbook estimate 3 T10/10 C 2.00N 2.00HG 1.00 0.00 0.00 0 252.6248800 -372400.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 -1.597889460D+04 1.069858190D+03-2.273488399D+01 3.162592080D-01-1.479724997D-03 3.518513940D-06-3.382984050D-09 0.000000000D+00-5.050049350D+04 1.211672402D+02 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 6.400463610D+04-1.774482871D+03 1.990928994D+01-2.416520355D-02 3.451939360D-05 -2.259313414D-08 5.707480640D-12 0.000000000D+00-3.958911920D+04-7.210956820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18461.269 1.169405050D+06-4.574085750D+03 1.593093274D+01-1.051436220D-03 2.147397525D-07 -2.323873144D-11 1.031414481D-15 0.000000000D+00-1.978957306D+04-5.893307950D+01 C2(NO2)2 DiNitroAcetylene NO2-CC-NO2 Burcat G3B3 calc HF298=83.424 kcal 3 A 1/05 C 2.00N 2.00O 4.00 0.00 0.00 0 116.0324800 349046.016 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 -6.671020810D+02 2.331416436D+01 2.456322313D+00 7.346413160D-02-3.956010320D-04 1.532060621D-06-2.289961957D-09 0.000000000D+00 3.938115390D+04 1.526129490D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 -1.434151991D+04 4.119560990D+02 2.425184081D-02 5.184912910D-02-5.822312020D-05 3.290509590D-08-7.556033840D-12 0.000000000D+00 3.772626140D+04 3.057968353D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20932.713 -2.551310174D+05-3.654334330D+03 2.403202058D+01-8.405522400D-04 1.245748850D-07 -9.984519890D-12 3.440324790D-16 0.000000000D+00 5.517974590D+04-1.068483601D+02 C2(NO2)4 TetraNitroEthylene Burcat B3LYP/6-31G(d) calc. ***HF298=N/A*** 3 A 1/05 C 2.00N 4.00O 8.00 0.00 0.00 0 208.0435600 0.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 5.935418970D+03-3.795022110D+02 9.591297850D+00 8.536574360D-02-4.623937960D-04 2.053007164D-06-3.290188240D-09 0.000000000D+00-2.917659601D+03-1.613729071D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 -2.052170616D+05 3.579047560D+03-1.840154209D+01 1.472571800D-01-1.754799408D-04 1.028032624D-07-2.413021912D-11 0.000000000D+00-2.078038551D+04 1.351085583D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 35016.062 -1.502965521D+06-4.638517890D+03 4.484764420D+01-4.122891890D-03 9.425947220D-07 -1.082722965D-10 4.979526570D-15 0.000000000D+00 9.220978900D+03-2.192289325D+02 C2O HF298=378.86+/-1.2 kJ ATcT C 2011 3 T 8/11 C 2.00O 1.00 0.00 0.00 0.00 0 40.0208000 378860.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -3.183264740D+03 1.758789624D+02 3.685658330D-01 1.280143393D-02 1.422366720D-04 -9.134903470D-07 1.581189167D-09 0.000000000D+00 4.368926760D+04 2.142097193D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -4.902417120D+01-1.689681475D+02 4.917652880D+00 2.799059164D-03 6.553246470D-07 -2.390677462D-09 1.016654504D-12 0.000000000D+00 4.493651980D+04-1.332020729D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 10485.718 -5.879356120D+05 1.063441197D+03 4.998553850D+00 1.699232363D-03-3.808214250D-07 3.797519680D-11-1.449019546D-15 0.000000000D+00 3.624630300D+04 1.104760418D-01 C3 Singlet Gurvich,1979 HF0=813+/-8 kJ Karton Martin Mol Phys 2009 2 tpis79 C 3.00 0.00 0.00 0.00 0.00 0 36.0321000 822025.366 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 -4.354614010D+04 6.660182550D+02 1.451033534D+00 7.434512060D-03-3.810151430D-06 -2.337077526D-11 4.407057950D-13 0.000000000D+00 9.419603950D+04 2.025173088D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12109.146 4.508098350D+06-1.461033611D+04 2.281974499D+01-8.544339920D-03 2.146069164D-06 -2.103867535D-10 6.351587920D-15 0.000000000D+00 1.890419340D+05-1.271869617D+02 C3Br2 1,3-Dibromoallene biradical BrC*=C=CBr* HF298=146.16 kcal G3B3 calc Burcat 3 T 3/08 C 3.00BR 2.00 0.00 0.00 0.00 0 195.8401000 611533.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 4.250797620D+03-2.710484432D+02 1.010887011D+01-4.755484430D-02 4.211730220D-04 -1.314616894D-06 1.480149168D-09 0.000000000D+00 7.238751940D+04-1.401368935D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 8.145637280D+04-1.531902982D+03 1.423174551D+01-4.135930370D-03 7.809153190D-06 -6.192349530D-09 1.795115477D-12 0.000000000D+00 7.843454990D+04-4.451149060D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17146.257 1.755678923D+05-2.167471936D+03 1.452358753D+01-5.877177850D-04 1.270331018D-07 -1.437181201D-11 6.606699720D-16 0.000000000D+00 8.222817110D+04-4.843384180D+01 C3Br3 TribromoAllene Radical Br2C=C=CBr* HF298=107.53 kcal REF=Burcat G3B3 calc 3 T06/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 449905.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.164490588D+03-3.977517080D+01 3.118665621D+00 7.148481890D-02-3.320378480D-04 1.075778781D-06-1.526614094D-09 0.000000000D+00 5.175140480D+04 1.632485780D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 8.354500150D+04-1.609236909D+03 1.610890477D+01-5.986168420D-04 2.956162891D-06 -2.915956151D-09 9.117637580D-13 0.000000000D+00 5.876283350D+04-4.933678830D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.187003571D+05-2.289569522D+03 1.760708320D+01-6.187412980D-04 1.334746648D-07 -1.507263121D-11 6.917375150D-16 0.000000000D+00 6.240733340D+04-5.965631780D+01 C3Br3 1,2,3-TriBromoCycloPropene-1yl Radical HF298=126.5 kcal Burcat G3B3 3 T07/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 529192.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 3.093991740D+03-3.207231500D+02 1.522716760D+01-1.274671492D-01 1.100770424D-03 -3.810269910D-06 4.941483740D-09 0.000000000D+00 6.210193040D+04-2.388932879D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 5.470313490D+04-1.133623778D+03 1.238739883D+01 9.624431680D-03-9.582417310D-06 4.407933360D-09-7.549735180D-13 0.000000000D+00 6.624447680D+04-2.566955958D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20442.717 -1.394775956D+05-1.718868222D+03 1.726835153D+01-5.064708590D-04 1.122520138D-07 -1.293761924D-11 6.031551160D-16 0.000000000D+00 6.800006610D+04-5.350002380D+01 C3Br3 TribromoAllene Radical Br2C=C=CBr* HF298=107.5 kcal Burcat G3B3 3 T06/07 C 3.00BR 3.00 0.00 0.00 0.00 0 275.7441000 449905.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.164490588D+03-3.977517080D+01 3.118665621D+00 7.148481890D-02-3.320378480D-04 1.075778781D-06-1.526614094D-09 0.000000000D+00 5.175140480D+04 1.632485780D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 8.354500150D+04-1.609236909D+03 1.610890477D+01-5.986168420D-04 2.956162891D-06 -2.915956151D-09 9.117637580D-13 0.000000000D+00 5.876283350D+04-4.933678830D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21090.247 1.187003571D+05-2.289569522D+03 1.760708320D+01-6.187412980D-04 1.334746648D-07 -1.507263121D-11 6.917375150D-16 0.000000000D+00 6.240733340D+04-5.965631780D+01 C3Br4 PerbromoAllene Br2C=C=CBr2 HF298=75.62 kcal REF=Burcat G3B3 calc 3 T06/07 C 3.00BR 4.00 0.00 0.00 0.00 0 355.6481000 316394.080 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 -8.759750370D+02 7.246349440D+00 5.525235150D+00 3.197491210D-02 9.677747690D-05 -6.343622640D-07 9.356765380D-10 0.000000000D+00 3.490110380D+04 9.056744520D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 1.059691695D+05-2.081726539D+03 2.037056726D+01-2.908074209D-03 5.903056450D-06 -5.036551620D-09 1.534103524D-12 0.000000000D+00 4.428235080D+04-7.121829580D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25419.665 3.133553844D+04-2.242466526D+03 2.060237619D+01-6.254511530D-04 1.363586448D-07 -1.552587080D-11 7.171889710D-16 0.000000000D+00 4.491860260D+04-7.370723480D+01 C3Cl2 Dichloroallene Biradical ClC*=C=CCl* HF298=124.253 kJ Burcat G3B3 calc 3 T 1/08 C 3.00CL 2.00 0.00 0.00 0.00 0 106.9375000 519874.552 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 4.415813350D+03-2.887797006D+02 1.014495259D+01-4.076671230D-02 3.674487990D-04 -1.203580747D-06 1.472478045D-09 0.000000000D+00 6.141588260D+04-1.680415305D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 6.386047370D+04-1.181234576D+03 1.214210690D+01 1.163202121D-03 7.028274870D-07 -1.318136950D-09 4.522008810D-13 0.000000000D+00 6.579487980D+04-3.477321330D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17220.415 1.724259143D+05-2.207037994D+03 1.453255931D+01-5.850422860D-04 1.253587159D-07 -1.408080838D-11 6.434682170D-16 0.000000000D+00 7.142990100D+04-5.054221150D+01 C3Cl3 1,2,3-trichlorocyclopropen-1yl Radical HF298=95.228 kcal Burcat G3B3 3 T07/07 C 3.00CL 3.00 0.00 0.00 0.00 0 142.3902000 398433.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 9.024031780D+03-6.590984590D+02 2.092537581D+01-1.784501053D-01 1.250013033D-03 -3.813795140D-06 4.496958810D-09 0.000000000D+00 4.778187610D+04-5.708891940D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 8.716326620D+04-1.435583227D+03 1.182463962D+01 1.279059134D-02-1.496322620D-05 8.568316140D-09-1.989594219D-12 0.000000000D+00 5.241422560D+04-3.311801820D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18648.698 -2.062315495D+05-1.810742341D+03 1.731759779D+01-5.200213100D-04 1.141533650D-07 -1.305393381D-11 6.046835930D-16 0.000000000D+00 5.259619590D+04-6.344905570D+01 C3Cl3 trichloallenyl Radical CCl2=C=CCl* HF298=74.401 kcal Burcat G3B3 calc 3 T01/08 C 3.00CL 3.00 0.00 0.00 0.00 0 142.3902000 311295.876 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 -2.795887790D+03 1.769331722D+02-2.836748397D-01 8.172600100D-02-2.293571497D-04 2.812001774D-07-1.072224297D-11 0.000000000D+00 3.435494150D+04 3.035620644D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 5.285518100D+04-1.135259666D+03 1.323541299D+01 6.317089080D-03-5.760130130D-06 2.732621542D-09-5.711842720D-13 0.000000000D+00 3.990445030D+04-3.578917550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20731.087 1.092226622D+05-2.386980672D+03 1.766393439D+01-6.367668220D-04 1.366582767D-07 -1.536575246D-11 7.026585470D-16 0.000000000D+00 4.626283000D+04-6.282536910D+01 Cl2C=C=CCL(O*) tricloroallenoxy radical HF298=22.842 kcal Burcat G3B3 3 T 4/08 C 3.00CL 3.00O 1.00 0.00 0.00 0 158.3896000 95570.928 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 1.039972203D+03-7.905352350D+01 6.608270450D+00 6.276792970D-03 1.700121314D-04 -5.817288290D-07 6.041591930D-10 0.000000000D+00 9.061260180D+03 4.438649530D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 1.142353691D+05-1.953032121D+03 1.630131759D+01 7.095279850D-03-5.342053510D-06 1.260548735D-09 1.066441406D-13 0.000000000D+00 1.787426611D+04-5.284277200D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22287.822 -9.981777490D+04-2.620176942D+03 2.091099545D+01-7.563613570D-04 1.665043936D-07 -1.909003675D-11 8.863219140D-16 0.000000000D+00 2.008970416D+04-7.990912200D+01 C3Cl4 PerchloroAllene Cl2C=C=CCl2 HF298=32.290 kcal REF=Burcat G3B3 calc 3 T05/07 C 3.00CL 4.00 0.00 0.00 0.00 0 177.8429000 135101.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 7.119478410D+02-1.528933274D+02 1.023848637D+01-5.988919460D-02 7.301015970D-04 -2.687051204D-06 3.574195490D-09 0.000000000D+00 1.392203308D+04-1.196546055D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 1.320984774D+05-2.318502054D+03 1.860675858D+01 3.946726750D-03-4.647700220D-06 2.655609608D-09-6.537056310D-13 0.000000000D+00 2.421491426D+04-6.930374470D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22544.509 -8.714951330D+04-2.317748791D+03 2.063603891D+01-6.315181270D-04 1.363549923D-07 -1.539837619D-11 7.063981190D-16 0.000000000D+00 2.319248955D+04-8.051743710D+01 C3D4 Cyclopropene-D4 HF298=63.0 kcal Burcat 1982 3 T11/09 C 3.00D 4.00 0.00 0.00 0.00 0 44.0885080 263592.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 2.826749113D+03-1.947718872D+02 9.253415670D+00-6.841069560D-02 4.123482920D-04 -8.132966860D-07 5.633366020D-10 0.000000000D+00 3.080664950D+04-1.462315458D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 1.602816425D+05-1.746550317D+03 6.240027020D+00 2.465692509D-02-2.516743152D-05 1.562961567D-08-4.411612060D-12 0.000000000D+00 3.942853780D+04-1.629455165D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12649.803 1.275307437D+06-9.191930130D+03 2.510743268D+01-2.248193196D-03 4.676046060D-07 -5.126225900D-11 2.296401531D-15 0.000000000D+00 8.105200460D+04-1.353027572D+02 C3D6 Cyclopropane-D6 HF298=32.85 kJ Burcat 1982 3 T11/09 C 3.00D 6.00 0.00 0.00 0.00 0 48.1167120 32850.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 4.592244670D+03-3.036641971D+02 1.172395348D+01-9.270054430D-02 5.002973460D-04 -8.486602170D-07 5.001335640D-10 0.000000000D+00 3.353872270D+03-2.558947209D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 2.044565199D+05-1.762763128D+03 9.952671940D-01 5.382923290D-02-6.463223520D-05 4.372108370D-08-1.252177405D-11 0.000000000D+00 1.248144087D+04 6.275336430D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13195.277 1.639437710D+06-1.265465968D+04 3.331977890D+01-3.030721230D-03 6.242557770D-07 -6.783907420D-11 3.015621784D-15 0.000000000D+00 7.195055240D+04-1.914920670D+02 C3F Radical CCCF HF298=135.028 kcal Burcat G3B3 calc. 3 A 7/05 C 3.00F 1.00 0.00 0.00 0.00 0 55.0305032 564957.152 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 1.791016475D+03-4.209279420D+01 2.454613962D+00 5.053634200D-02-3.146540773D-04 1.073267526D-06-1.461433668D-09 0.000000000D+00 6.655500980D+04 1.149544997D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 -2.122018208D+04 1.920507327D+02 4.050043500D+00 8.664274960D-03-3.666054160D-06 -1.217528850D-09 1.007406196D-12 0.000000000D+00 6.522463890D+04 8.360405590D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13478.555 2.313018032D+05-2.423239023D+03 1.176057135D+01-6.962308990D-04 1.533531606D-07 -1.760254246D-11 8.183643810D-16 0.000000000D+00 7.914086780D+04-4.008858890D+01 C3F3 PerfluoroPropargyl Radical Burcat G3B3 calc HF298=-32.127 HF0=-32.39 kcal 3 A12/04 C 3.00F 3.00 0.00 0.00 0.00 0 93.0273096 -134419.368 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 3.420595310D+03-2.823783527D+02 1.214006552D+01-1.006262883D-01 8.986075100D-04 -3.116344991D-06 4.044526420D-09 0.000000000D+00-1.736767344D+04-2.117938547D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 2.535452051D+04-6.510535760D+02 8.273675050D+00 1.463026079D-02-1.067047848D-05 2.684483273D-09 1.466614677D-13 0.000000000D+00-1.540052854D+04-1.382863382D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17210.298 1.139644601D+05-3.324791120D+03 1.841926878D+01-9.573784870D-04 2.109250765D-07 -2.421117015D-11 1.125493399D-15 0.000000000D+00-2.115021780D+03-7.545512540D+01 C3F3 PerfluoroPropaynyl Radical CF3-CC* Burcat G3B3 calc HF298=-18.90 kcal 3 A 3/05 C 3.00F 3.00 0.00 0.00 0.00 0 93.0273096 -79077.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 6.359947200D+03-5.025849340D+02 1.818452790D+01-1.724638812D-01 1.297045579D-03 -4.223722370D-06 5.319730030D-09 0.000000000D+00-9.983816480D+03-4.692859120D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 2.965110170D+04-4.450020980D+02 5.045590590D+00 2.777723755D-02-3.329650480D-05 2.053947684D-08-5.201790450D-12 0.000000000D+00-9.358817970D+03 6.352811790D-01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16929.197 3.618252480D+04-3.032488095D+03 1.808259201D+01-7.869595910D-04 1.671113111D-07 -1.862489337D-11 8.454694760D-16 0.000000000D+00 2.710990197D+03-7.462092380D+01 C3F4 PerfluoroAllene Burcat G3B3 calc HF298=-132.33 kcal HF0=-131.99 kcal 3 A12/04 C 3.00F 4.00 0.00 0.00 0.00 0 112.0257128 -553685.456 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 8.784567960D+03-6.584794930D+02 2.173492394D+01-1.869150356D-01 1.244286987D-03 -3.542095340D-06 3.883343080D-09 0.000000000D+00-6.680449200D+04-6.143501040D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 7.279458570D+04-1.041403158D+03 8.174257310D+00 2.548292919D-02-2.658870493D-05 1.398502054D-08-3.015449987D-12 0.000000000D+00-6.377612010D+04-1.569120465D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19020.702 -1.629116600D+03-3.784001240D+03 2.170570185D+01-1.055594640D-03 2.299070736D-07 -2.614676722D-11 1.206389078D-15 0.000000000D+00-5.120760690D+04-9.489747920D+01 C3F6 PerfluoroPropene CF2=CF-CF3 G3B3 calc HF298=-276.59 kcal HF0=-275.24 kcal 3 A11/04 C 3.00F 6.00 0.00 0.00 0.00 0 150.0225192 -1157252.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 2.130204778D+03-1.372697511D+02 6.893360280D+00-6.986570580D-03 3.700981500D-04 -1.337771821D-06 1.633863699D-09 0.000000000D+00-1.415359596D+05-5.541333050D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 -6.123536000D+04 9.030968630D+02-2.841526028D+00 7.302376640D-02-8.954627430D-05 5.425371170D-08-1.320025175D-11 0.000000000D+00-1.462438890D+05 4.557172600D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23336.707 -1.193839526D+06-1.287970165D+03 2.563169243D+01-7.882402540D-04 1.918404085D-07 -2.331909351D-11 1.123712886D-15 0.000000000D+00-1.427920758D+05-1.101367192D+02 C3F7 CF3CF*CF3 Melius Molec 45 in MP2.97y HF298(G3MP2)=322.41 kcal 3 T12/99 C 3.00F 7.00 0.00 0.00 0.00 0 169.0209224 -1347122.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 -3.209927390D+01 8.641792320D+00 4.393520870D+00 3.031109129D-02 1.869997971D-04 -8.565716690D-07 1.148864098D-09 0.000000000D+00-1.652265165D+05 1.303142302D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 -9.268956920D+04 1.507751123D+03-6.431344130D+00 9.059490890D-02-1.117335566D-04 6.891773330D-08-1.712933959D-11 0.000000000D+00-1.721722141D+05 6.863865070D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 26401.479 -8.658710510D+05-3.007174452D+03 3.021153192D+01-8.767072530D-04 1.926929404D-07 -2.202793366D-11 1.019273863D-15 0.000000000D+00-1.561643439D+05-1.351770640D+02 C3H Radical CC-CH HF298=171.94 kcal Burcat G3B3 calc 3 A 7/05 C 3.00H 1.00 0.00 0.00 0.00 0 37.0400400 719392.776 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 -3.759807260D+03 2.371933767D+02-1.291060829D+00 4.379555470D-02-2.775884627D-05 -3.962948530D-07 9.081247010D-10 0.000000000D+00 8.420418960D+04 2.784182496D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 -7.996695870D+03-1.576691670D+02 6.013789640D+00 3.627872400D-03-2.349637630D-07 -1.285382488D-09 5.558659370D-13 0.000000000D+00 8.544417940D+04-6.096137210D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12695.889 1.060461380D+06-4.270459160D+03 1.229408959D+01-6.623009490D-04 9.393153300D-08 -4.148656840D-12-5.784616800D-17 0.000000000D+00 1.104688155D+05-4.921984460D+01 C3HBr2* Rad. BrHC=C=CBr* 1,3-DiBromoAllenyl Radical HF298=100.39 kcal Burcat 3 T02/08 C 3.00H 1.00BR 2.00 0.00 0.00 0 196.8480400 420031.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 3.536830100D+03-2.543327079D+02 1.080697608D+01-7.326725850D-02 6.764003020D-04 -2.280641642D-06 2.840518446D-09 0.000000000D+00 4.921222400D+04-1.401913358D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 6.419600410D+04-1.228952083D+03 1.158356443D+01 7.712578930D-03-7.313184380D-06 4.259584550D-09-1.111965351D-12 0.000000000D+00 5.399558800D+04-2.972671784D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17576.001 1.014779715D+06-5.201521000D+03 1.893880486D+01-9.451534850D-04 1.757373204D-07 -1.755287297D-11 7.276057440D-16 0.000000000D+00 7.771176990D+04-7.797138500D+01 C3HBr2* Radical Br2C=C=CH* 1,1-DiBromoAllenyl Radical HF298=97.04 kcal 3 T02/08 C 3.00H 1.00BR 2.00 0.00 0.00 0 196.8480400 406015.360 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 5.084300320D+03-3.511178180D+02 1.225061206D+01-8.547210070D-02 8.258161340D-04 -2.995828012D-06 4.017807560D-09 0.000000000D+00 4.774360490D+04-2.106468561D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 8.565105570D+04-1.691248483D+03 1.528768712D+01 1.981933558D-04 1.871201863D-07 3.489943360D-10-2.580250310D-13 0.000000000D+00 5.418641820D+04-4.985369970D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18592.691 9.804773650D+05-4.507072820D+03 1.819961186D+01-6.001915770D-04 9.284286430D-08 -7.542350220D-12 2.471884880D-16 0.000000000D+00 7.208844310D+04-7.143717330D+01 C3HBr2O* BrHC=C=CBrO* 1,3-DiBromoAllenoxy Rad HF298=46.64 kcal Burcat G3B3 3 T07/08 C 3.00H 1.00BR 2.00O 1.00 0.00 0 212.8474400 195141.760 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 -4.183496260D+02-1.120316103D+01 6.563814050D+00-1.481995873D-02 3.502283520D-04 -1.302407704D-06 1.673715555D-09 0.000000000D+00 2.092990024D+04 7.047583990D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 7.971426600D+04-1.395271865D+03 1.288931607D+01 1.125281489D-02-9.758902020D-06 4.577864720D-09-9.238258870D-13 0.000000000D+00 2.742159139D+04-3.321586780D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20948.632 8.956661620D+05-5.534397690D+03 2.226572111D+01-1.096633947D-03 2.124473620D-07 -2.203818987D-11 9.453456920D-16 0.000000000D+00 5.126916930D+04-9.305104680D+01 C3HBr2O* Radical Br2C=C=CHO* 1,1-DiBromoAllenoxy Radical REF=Burcat G3B3 3 T03/08 C 3.00H 1.00BR 2.00O 1.00 0.00 0 212.8474400 239031.920 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 -2.081341838D+02-1.161591272D+01 4.078613550D+00 4.681749650D-02-1.092529695D-04 1.276364465D-07 1.330061510D-11 0.000000000D+00 2.622665968D+04 1.273085304D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 -1.009905123D+04 4.713187760D+00 6.116319240D+00 2.527570343D-02-2.475040355D-05 1.288254693D-08-2.818824491D-12 0.000000000D+00 2.593557609D+04 4.823216090D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21145.169 8.273263890D+05-5.660553820D+03 2.257085273D+01-1.268687226D-03 2.575540545D-07 -2.776575295D-11 1.229294766D-15 0.000000000D+00 5.705252300D+04-9.644839280D+01 C3HBr3 TriBromoAllene HBrC=C=CBr2 Burcat G3B3 calc 3 T06/07 C 3.00H 1.00BR 3.00 0.00 0.00 0 276.7520400 284135.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 1.777551388D+03-1.222091690D+02 6.939512170D+00 5.796387410D-03 1.606820547D-04 -6.220542840D-07 7.793076780D-10 0.000000000D+00 3.199417700D+04 2.008920635D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 6.902965590D+04-1.196830971D+03 1.186340465D+01 1.667556368D-02-2.028294666D-05 1.337003291D-08-3.639710880D-12 0.000000000D+00 3.710027510D+04-2.854970324D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21372.979 8.458102800D+05-5.101565040D+03 2.188590664D+01-9.270945580D-04 1.718762696D-07 -1.709646554D-11 7.052609250D-16 0.000000000D+00 5.942925500D+04-9.037151880D+01 C3HCl2* Radical ClHC=C=CCl* DiChloroAllenyl Radical HF298=78.48 kcal Burcat 3 T02/08 C 3.00H 1.00CL 2.00 0.00 0.00 0 107.9454400 328356.136 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 -1.734269920D+03 5.755001630D+01 4.292904190D+00 3.194293440D-03 2.235298665D-04 -9.980156780D-07 1.437372725D-09 0.000000000D+00 3.706312960D+04 1.183613174D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 3.830779710D+04-7.402416210D+02 8.974798510D+00 1.354400275D-02-1.432058773D-05 8.670013640D-09-2.250423623D-12 0.000000000D+00 4.067064970D+04-1.588004130D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18054.810 1.029109096D+06-5.321876990D+03 1.901821940D+01-9.736366150D-04 1.814575641D-07 -1.815636355D-11 7.536182650D-16 0.000000000D+00 6.741345760D+04-7.974389060D+01 C3HCl2* Radical Cl2C=C=CH* 1,1-DiChloroAllenyl Radical HF298=74.482 kcal 3 T02/08 C 3.00H 1.00CL 2.00 0.00 0.00 0 107.9454400 311632.688 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 1.534635034D+03-6.524791350D+01 4.352571820D+00 3.916131040D-03 2.445496905D-04 -1.061694952D-06 1.462079300D-09 0.000000000D+00 3.563959780D+04 9.076224240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 8.962711130D+04-1.679500040D+03 1.395453343D+01 4.366586420D-03-5.718590860D-06 4.451819080D-09-1.387499547D-12 0.000000000D+00 4.303806410D+04-4.611051720D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17453.364 9.327258510D+05-4.566363190D+03 1.823433861D+01-6.109226970D-04 9.463885170D-08 -7.693960220D-12 2.521321974D-16 0.000000000D+00 6.093144100D+04-7.492921710D+01 ClHC=C=CCl(O*) 1,3-dicloroallenoxy radical HF298=25.05 kcal Burcat G3B3 3 T 7/08 C 3.00H 1.00CL 2.00O 1.00 0.00 0 123.9448400 104792.464 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 3.130999964D+03-2.637025604D+02 1.301674148D+01-9.390959730D-02 7.759597690D-04 -2.428502634D-06 2.880508971D-09 0.000000000D+00 1.100268816D+04-2.174883160D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 9.047935020D+04-1.397117453D+03 1.131228173D+01 1.603477687D-02-1.624582498D-05 8.911892650D-09-2.079673728D-12 0.000000000D+00 1.690869430D+04-2.878478257D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19823.384 8.304904370D+05-5.605768900D+03 2.232887779D+01-1.123557878D-03 2.185351923D-07 -2.274002292D-11 9.777888260D-16 0.000000000D+00 4.061301880D+04-9.733917540D+01 Cl2C=C=CH(O*) 1,1-dicloroallenoxy radical HF298=36.23 kcal Burcat G3B3 3 T 3/08 C 3.00H 1.00CL 2.00O 1.00 0.00 0 123.9448400 151577.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 1.620303877D+03-1.526070743D+02 8.498756570D+00-2.716049831D-02 3.822025500D-04 -1.420044644D-06 1.938984561D-09 0.000000000D+00 1.630378448D+04-5.843207510D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 3.862081280D+03-1.079279498D+02 5.045129810D+00 2.941345014D-02-3.109118947D-05 1.746771344D-08-4.110611350D-12 0.000000000D+00 1.628898536D+04 6.601577830D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19797.437 7.529895360D+05-5.659569760D+03 2.255793693D+01-1.259582847D-03 2.548297536D-07 -2.738598404D-11 1.209099207D-15 0.000000000D+00 4.631394290D+04-9.974591800D+01 C3HCL3 TriChloroAllene HClC=C=CCl2 HF298=35.58 kcal REF=Burcat G3B3 calc 3 T05/07 C 3.00H 1.00CL 3.00 0.00 0.00 0 143.3981400 148870.904 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 6.878046850D+02-6.750376260D+01 5.663603430D+00 4.866229720D-03 1.635068179D-04 -5.761966230D-07 6.748412030D-10 0.000000000D+00 1.576596557D+04 5.017514480D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 7.847899670D+04-1.188234228D+03 9.659688250D+00 2.342181286D-02-2.970347519D-05 1.986661259D-08-5.423226010D-12 0.000000000D+00 2.124291767D+04-2.195058052D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19462.506 7.705841670D+05-5.239007140D+03 2.197936788D+01-9.608332740D-04 1.786073373D-07 -1.779662510D-11 7.348867780D-16 0.000000000D+00 4.371403020D+04-9.604288180D+01 CF3CHFCF3 MELIUS Molec 48 in MP2.97y HF298(CBS-4)=374.47 kcal 3 T12/99 C 3.00H 1.00F 7.00 0.00 0.00 0 170.0288624 -1564816.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 -1.128401047D+03 1.070136559D+02 6.141693160D-01 7.910789350D-02-1.243096100D-04 1.102068219D-07-3.653663810D-13 0.000000000D+00-1.916362533D+05 2.581048163D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 -1.661680469D+05 2.765832248D+03-1.473016441D+01 1.140529546D-01-1.389340054D-04 8.596830610D-08-2.155059484D-11 0.000000000D+00-2.041287011D+05 1.117173147D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25901.254 -9.268076300D+04-6.443414210D+03 3.517541420D+01-1.511748262D-03 3.108954389D-07 -3.381205300D-11 1.505926580D-15 0.000000000D+00-1.617880777D+05-1.729691122D+02 C3HN Cyano-Acetylene HCC-CN Burcat G3B3 calc. HF298=88.053 kcal 3 A 2/05 C 3.00H 1.00N 1.00 0.00 0.00 0 51.0467800 368413.752 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 2.937389551D+02 3.506911300D+01 1.262065637D+00 3.591227570D-02-1.583680848D-04 7.254716590D-07-1.277955096D-09 0.000000000D+00 4.269771270D+04 1.517037217D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 1.790375913D+05-2.774379850D+03 1.741345965D+01-1.257670664D-02 1.519433093D-05 -7.549862690D-09 1.248968939D-12 0.000000000D+00 5.596479150D+04-7.454819530D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12918.213 1.580169162D+06-6.500524190D+03 1.690821764D+01-1.010038617D-03 1.721322862D-07 -1.570147037D-11 5.931071320D-16 0.000000000D+00 8.120065870D+04-8.033854750D+01 C3H2BR2 1,2 DibromoAllene HBrC=C=CBrH Burcat G3B3 calc. 3 T06/07 C 3.00H 2.00BR 2.00 0.00 0.00 0 197.8559800 250119.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 2.631958660D+03-1.567988717D+02 7.151406290D+00-7.851668800D-03 1.353981825D-04 -2.867216027D-07 1.715692630D-10 0.000000000D+00 2.849113846D+04-1.747148952D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 3.548555700D+04-3.038081337D+02 3.174294260D+00 3.681802800D-02-4.727071180D-05 3.234068030D-08-8.970403770D-12 0.000000000D+00 2.970738333D+04 1.294129811D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17653.175 1.657804349D+06-7.961520870D+03 2.316361851D+01-1.224776598D-03 2.062710350D-07 -1.851769116D-11 6.856858760D-16 0.000000000D+00 7.372930640D+04-1.091386752D+02 C3H2Cl* ClHC=C=CH* ChloroAllenyl Radical HF298=78.433 kcal Burcat G3B3 CALC 3 T05/07 C 3.00H 2.00CL 1.00 0.00 0.00 73.5006800 328163.672 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 1.351083549D+03-9.718531180D+01 6.881074060D+00-5.101626940D-02 5.756842590D-04 -2.065024749D-06 2.703310762D-09 0.000000000D+00 3.797377680D+04-1.243080347D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 6.623882660D+04-1.128236444D+03 8.908173260D+00 1.362972808D-02-1.709861791D-05 1.237185133D-08-3.623199760D-12 0.000000000D+00 4.298575140D+04-2.185794676D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14983.661 1.845130564D+06-7.468417100D+03 1.955527224D+01-9.317783340D-04 1.354343190D-07 -9.982489530D-12 2.781907096D-16 0.000000000D+00 8.182079250D+04-9.169034700D+01 C3H2CL2 HClC=C=CClH 1,2 Dichloroallene HF298=38.585 kcal Burcat G3B3 3 T05/07 C 3.00H 2.00CL 2.00 0.00 0.00 0 108.9533800 161439.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 2.049349460D+03-1.141722579D+02 5.560154530D+00 1.252624504D-02-3.652462410D-05 3.456109740D-07-6.746687780D-10 0.000000000D+00 1.781523773D+04 2.200289256D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 2.720356817D+04-4.053054880D+01 5.321049780D-01 4.352388860D-02-5.575043100D-05 3.781992770D-08-1.040785750D-11 0.000000000D+00 1.806836125D+04 2.426318698D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16680.392 1.622920513D+06-8.134397710D+03 2.329332824D+01-1.275838086D-03 2.173053285D-07 -1.975427035D-11 7.417810980D-16 0.000000000D+00 6.393546040D+04-1.134348458D+02 C3HCl2OH ClHC=C=CCLOH 1,3-DiChloroAllene-1-ol Burcat G3B3 calc 3 T05/07 C 3.00H 2.00CL 2.00O 1.00 0.00 0 124.9527800 -4953.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 4.443758270D+03-2.640328918D+02 8.514708250D+00-9.253435630D-03 1.792987317D-04 -4.764781280D-07 4.232750370D-10 0.000000000D+00-2.046988139D+03-8.511343720D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 8.750835100D+03-8.690502300D+01 3.391323230D+00 4.004714540D-02-4.816149450D-05 3.083545658D-08-8.066889090D-12 0.000000000D+00-2.494025982D+03 1.308224276D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19702.538 1.668659994D+06-8.166118320D+03 2.531750472D+01-9.828981410D-04 1.400124980D-07 -1.004026889D-11 2.669309203D-16 0.000000000D+00 4.356139240D+04-1.204833786D+02 C3H2F3 CF3-CH=CH* Radical Burcat G3B3 calc HF298=-90.080 kcal 3 A10/04 C 3.00H 2.00F 3.00 0.00 0.00 0 95.0431896 -376894.720 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 8.631818300D+02-7.716526700D+01 6.332642530D+00-2.817025687D-02 3.786899150D-04 -1.174123246D-06 1.391322805D-09 0.000000000D+00-4.719591440D+04 1.750004464D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 4.676745000D+04-2.247301983D+02-9.803873070D-01 6.059522790D-02-8.251558710D-05 5.709019040D-08-1.576255475D-11 0.000000000D+00-4.566980150D+04 2.908334754D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17441.709 9.372963500D+05-6.535012900D+03 2.439446351D+01-5.848392840D-04 3.577943500D-08 1.445940747D-12-2.066763842D-16 0.000000000D+00-1.237160688D+04-1.170715520D+02 C3H2F3 CF3-C*=CH2 Radical Burcat G3B3 calc HF298=-89.613 kcal 3 A10/04 C 3.00H 2.00F 3.00 0.00 0.00 0 95.0431896 -374940.792 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 3.444278050D+03-2.446157322D+02 1.022044479D+01-7.116503570D-02 6.649855190D-04 -2.164426590D-06 2.722573373D-09 0.000000000D+00-4.644188010D+04-1.443770437D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 1.403222438D+04 1.547213720D+02-1.844956403D+00 5.978697000D-02-7.875093480D-05 5.338264490D-08-1.455153083D-11 0.000000000D+00-4.743936540D+04 3.548267510D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17741.309 1.067385727D+06-7.075479160D+03 2.500069068D+01-9.275585280D-04 1.379837084D-07 -1.259147011D-11 5.155049840D-16 0.000000000D+00-8.787845190D+03-1.212335392D+02 C3H2F4 2,3,3,3-tetraFluoro-1-propene HF298=-194.374+/-2 kcal REF=Burcat G3B3 3 T 1/10 C 3.00H 2.00F 4.00 0.00 0.00 0 114.0415928 -813260.816 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 3.485995150D+02-1.526456018D+01 4.100686360D+00 1.050351374D-02 1.462377009D-04 -4.242144230D-07 4.236089460D-10 0.000000000D+00-1.000633099D+05 9.301362220D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 1.015805648D+04 3.346200060D+02-4.005592810D+00 7.347502070D-02-9.583290740D-05 6.395999420D-08-1.717385807D-11 0.000000000D+00-1.010277744D+05 4.524466840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19186.381 1.501860332D+06-9.067055970D+03 2.977267642D+01-1.680566034D-03 2.603802980D-07 -2.049112327D-11 6.307746560D-16 0.000000000D+00-5.026294350D+04-1.526010249D+02 C3H2N Cyano-Ethylene Radical CH=CHCN Burcat B3G3 calc. HF298=105.84 kcal 3 A12/04 C 3.00H 2.00N 1.00 0.00 0.00 0 52.0547200 442855.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 2.432210974D+02-2.989158254D+01 5.816917720D+00-2.627580509D-02 2.283761596D-04 -6.000862780D-07 6.397664050D-10 0.000000000D+00 5.173957880D+04 1.217677277D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 5.427763760D+04-4.316065810D+02 2.290433084D+00 2.732465128D-02-3.391924270D-05 2.372228741D-08-6.823899020D-12 0.000000000D+00 5.426276500D+04 1.168993068D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13333.128 2.021101796D+06-8.873126020D+03 2.030207069D+01-1.467790444D-03 2.579772252D-07 -2.427903679D-11 9.469285870D-16 0.000000000D+00 1.041053887D+05-1.022750190D+02 C3H3,1-propynl CH3CC* HF298=528.35+/-1. kJ ATcT C 2011 2 T 7/11 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 528350.000 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.000 -6.505859350D+04 1.350858921D+03-5.825433930D+00 3.756610480D-02-3.734903340D-05 2.117676603D-08-5.139113250D-12 0.000000000D+00 5.598839060D+04 5.781477550D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12400.000 4.550654870D+06-1.640574172D+04 2.712605991D+01-4.474600380D-03 1.037712415D-06 -1.250211369D-10 6.026582050D-15 0.000000000D+00 1.628320515D+05-1.565931809D+02 C3H3- Propynyl anion CH3CC*- HF298=251.585/-0.71kJ ATcT C 2011 2 T 9/11 C 3.00H 3.00E 1.00 0.00 0.00 0 39.0564686 251585.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12240.047 -3.273491880D+04 9.081040750D+02-3.076599490D+00 2.819166390D-02-2.216584727D-05 1.025371220D-08-2.199798803D-12 0.000000000D+00 2.481561011D+04 4.330664780D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12240.047 2.749654184D+06-1.217906825D+04 2.339496255D+01-2.535701947D-03 4.986781520D-07 -5.228446300D-11 2.259462753D-15 0.000000000D+00 1.014743495D+05-1.289684816D+02 C3H3 Propargyl radical CH2*-CCH HF298=-351.506+/-0.5 kJ ATcT C 2011 3 T 7/11 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 351506.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13619.885 -1.806451904D+03 7.775616630D+01 3.758518640D+00-3.176648720D-02 4.936547780D-04 -1.951818978D-06 2.752505198D-09 0.000000000D+00 4.033196400D+04 9.097997030D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13619.885 6.326989780D+04-9.959016780D+02 7.487944140D+00 1.385758206D-02-1.688278802D-05 1.308877150D-08-4.131190300D-12 0.000000000D+00 4.543945440D+04-1.826767968D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13619.885 2.611348381D+06-1.011185570D+04 2.131950193D+01-1.575470401D-03 2.675066509D-07 -2.425186264D-11 9.085839020D-16 0.000000000D+00 1.015783520D+05-1.114587226D+02 C3H3 Allenyl Radical CH2=C=CH* HF298=83.276 kcal Burcat G3B3 3 T06/09 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 348426.784 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 3.781915460D+03-2.636987949D+02 1.120042964D+01-9.583285710D-02 6.195682740D-04 -1.657956539D-06 1.763024801D-09 0.000000000D+00 4.131766650D+04-2.200706353D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 4.030019900D+04-1.250768907D+02-9.489937750D-01 3.688021250D-02-4.787005190D-05 3.386934680D-08-9.682171880D-12 0.000000000D+00 4.175797680D+04 2.651772532D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11905.492 2.524380238D+06-1.030967630D+04 2.119427795D+01-1.458584341D-03 2.318882846D-07 -1.937631152D-11 6.555276840D-16 0.000000000D+00 1.021225391D+05-1.122217753D+02 C3H3+ propenyl/allenyl cation Radical [CH2=C=CH]+ Burges JACS 106,(1984),521 2 T04/09 C 3.00H 3.00E -1.00 0.00 0.00 0 39.0553714 1201644.800 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12893.642 -6.973011250D+04 1.515108200D+03-8.900695800D+00 5.633820740D-02-6.971195370D-05 4.595213500D-08-1.238926725D-11 0.000000000D+00 1.363381003D+05 7.010624020D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12893.642 1.654159559D+06-8.312654760D+03 2.059155509D+01-1.432572564D-03 2.570256774D-07 -2.469228632D-11 9.829870370D-16 0.000000000D+00 1.910360741D+05-1.075704929D+02 C3H3- CH2=C=CH*- HF298=255.995/-0.73kJ ATcT C 2011 2 T12/11 C 3.00H 3.00E 1.00 0.00 0.00 0 39.0564686 255995.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.594 2.057801294D+05-2.264964714D+03 1.114871643D+01 3.925321920D-03-1.276534803D-06 1.075455285D-09-5.558161590D-13 0.000000000D+00 4.089494900D+04-4.076608090D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12479.594 2.690129565D+06-1.094194826D+04 2.214168031D+01-1.958378737D-03 3.606863800D-07 -3.567586750D-11 1.464679074D-15 0.000000000D+00 9.488725000D+04-1.188414471D+02 C3H3 CycloPropenyl Radical *CH(CH=CH) HF298=116.65+/-2. kcal REF=Burcat G3B3 3 T01/09 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 488063.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 1.107049537D+03-6.554921810D+01 5.386333830D+00-1.122842661D-02 1.692272467D-06 3.443490970D-07-6.274074290D-10 0.000000000D+00 5.757510640D+04-1.410229518D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 -4.224199350D+04 1.636288158D+03-1.368969261D+01 7.321282360D-02-9.843143400D-05 6.860293430D-08-1.913670744D-11 0.000000000D+00 5.080623260D+04 9.323417540D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11206.878 2.150008275D+06-9.527567900D+03 2.055887436D+01-1.186013222D-03 1.680883605D-07 -1.170567874D-11 2.858362047D-16 0.000000000D+00 1.135262738D+05-1.102279008D+02 C3H3 cycloPropenyl Radical CH2(CH=C*) HF298=523.964+/-85 kJ ATcT C 2011 3 T10/11 C 3.00H 3.00 0.00 0.00 0.00 0 39.0559200 523964.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11234.505 1.440645474D+03-8.615404020D+01 5.860473170D+00-1.604769165D-02 1.915318283D-05 3.673480610D-07-7.949178820D-10 0.000000000D+00 6.195841860D+04-9.749480690D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11234.505 -1.232805776D+04 9.836753990D+02-8.677979120D+00 5.644977050D-02-7.274345780D-05 4.986780950D-08-1.383170650D-11 0.000000000D+00 5.800108070D+04 6.910404450D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11234.505 2.377175193D+06-1.027947300D+04 2.117864775D+01-1.452296790D-03 2.302334336D-07 -1.914546300D-11 6.428273690D-16 0.000000000D+00 1.226687687D+05-1.126205048D+02 C3H3Cl 1 Chloro 1 propyne ClCC-CH3 Burcat G3B3 calc HF298=184.7 kJ 3 A01/05 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 184711.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 -2.522680074D+03 2.315212639D+02-4.052868050D+00 1.192878316D-01-5.808186370D-04 1.527307757D-06-1.600329457D-09 0.000000000D+00 1.965954791D+04 3.789743180D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 -1.237491347D+05 1.851461016D+03-6.195397030D+00 4.511621050D-02-4.700706330D-05 2.809693650D-08-7.179815650D-12 0.000000000D+00 1.145662415D+04 6.335232680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15611.036 3.039513930D+06-1.280380648D+04 2.627258125D+01-2.343769901D-03 4.357184570D-07 -4.345108910D-11 1.796758821D-15 0.000000000D+00 9.690141440D+04-1.426788419D+02 C3H3Cl CH2CL-CCH 1-propyne-3-Chloro HF298=43.27+/-2. kcal REF=Burcat G3B3 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 181041.680 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 1.554488649D+03-8.255588600D+01 5.388373160D+00-1.170116965D-02 1.762311004D-04 -4.697233920D-07 4.692433060D-10 0.000000000D+00 2.031575614D+04 2.945739473D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 1.286831053D+04 1.110527769D+02-6.529356580D-01 4.149765090D-02-5.191377040D-05 3.568134730D-08-9.998718390D-12 0.000000000D+00 1.992770638D+04 2.883106112D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14571.547 2.728292268D+06-1.133267898D+04 2.471724255D+01-1.612708980D-03 2.584574683D-07 -2.186245410D-11 7.529515760D-16 0.000000000D+00 8.741379610D+04-1.300804931D+02 C3H3Cl Cy 3Chloro-Cyclopropene HF298=57.413+/-2. kcal REF=Burcat G3B3 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 240215.992 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 -3.643006930D+03 2.255982403D+02-9.787655280D-01 4.394927080D-02-1.170219956D-04 2.244333770D-07-2.886734263D-11 0.000000000D+00 2.654739511D+04 2.959486306D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 -6.891616400D+04 1.830091084D+03-1.391885462D+01 8.053265830D-02-1.061871393D-04 7.256443100D-08-1.990883185D-11 0.000000000D+00 1.960754838D+04 9.823013740D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13194.918 2.144344591D+06-1.000670259D+04 2.379034871D+01-1.251111058D-03 1.789337499D-07 -1.269941200D-11 3.244229000D-16 0.000000000D+00 8.547625810D+04-1.251701537D+02 C3H3Cl Chloro-Allene CHCL=C=CH2 HF298=41.9+/-2 kcal REF=Burcat G3B3 3 T08/10 C 3.00H 3.00CL 1.00 0.00 0.00 0 74.5086200 175309.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 8.527798820D+02-3.107933737D+01 3.950526390D+00 7.534036480D-03 3.698899720D-05 -4.416187290D-08 1.335456532D-11 0.000000000D+00 1.951008891D+04 8.553753320D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 -1.535110108D+04 7.060182870D+02-4.938805090D+00 5.296582100D-02-6.683355000D-05 4.546176310D-08-1.258525960D-11 0.000000000D+00 1.663559379D+04 5.189666590D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14185.585 2.559342208D+06-1.116012592D+04 2.479130561D+01-1.686475814D-03 2.804894340D-07 -2.480065926D-11 9.017593760D-16 0.000000000D+00 8.525780730D+04-1.309395361D+02 C3H3F2 Fluoro-Allyl RAD CF2*-CH=CH2 HF298=-53.642+/-2 kcal Burcat G3B3 3 T08/10 C 3.00H 3.00F 2.00 0.00 0.00 0 77.0527264 -224440.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 1.925408177D+03-8.646229440D+01 5.004157810D+00-8.214496980D-03 2.768770665D-04 -9.632889020D-07 1.213835557D-09 0.000000000D+00-2.873148967D+04 6.274454280D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 -3.259009290D+04 7.540606460D+02-4.664328020D+00 6.387794120D-02-7.924078710D-05 5.159258790D-08-1.370616365D-11 0.000000000D+00-3.224331840D+04 5.176086710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17179.821 2.250782328D+06-1.164547682D+04 3.084744355D+01-3.495983470D-03 6.943643870D-07 -7.363204370D-11 3.222963200D-15 0.000000000D+00 3.739784240D+04-1.636025361D+02 C3H3F3 CF3-CH=CH2 {HF298=-614.2+/-6.7 kJ EXPER Kolesov.} Burcat G3B3 calc. 3 A10/04 C 3.00H 3.00F 3.00 0.00 0.00 0 96.0511296 -631131.296 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 -1.567636381D+03 6.790541260D+01 3.471933670D+00-5.473733880D-04 2.475878348D-04 -9.180167030D-07 1.278837372D-09 0.000000000D+00-7.827584360D+04 1.364188641D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 -7.008599760D+04 1.694105709D+03-1.238354628D+01 8.985694810D-02-1.155167810D-04 7.698613810D-08-2.070318556D-11 0.000000000D+00-8.521810270D+04 9.197147650D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17481.219 2.406997165D+06-1.196352493D+04 3.118806492D+01-2.061158676D-03 3.172996260D-07 -2.484436303D-11 7.593320850D-16 0.000000000D+00-9.509410770D+03-1.669342321D+02 C3H3I Propargyl Iodide HCC-CH2I R. Sivaramakrishnan private communication 3 A08/05 C 3.00H 3.00I 1.00 0.00 0.00 0 165.9603900 269072.289 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 4.138595090D+02-1.898985394D+01 4.012855840D+00 4.143701100D-03 1.100672651D-04 -3.430498410D-07 4.032340790D-10 0.000000000D+00 3.061133020D+04 1.056606190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 4.538506690D+04-3.858912990D+02 2.193965662D+00 3.649756350D-02-4.731658590D-05 3.376345730D-08-9.770675260D-12 0.000000000D+00 3.279224460D+04 1.476802317D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15179.741 2.503783666D+06-1.075200500D+04 2.472051730D+01-1.713282808D-03 2.941495893D-07 -2.696540219D-11 1.021731924D-15 0.000000000D+00 9.405911250D+04-1.267507687D+02 C3H3I 1 Iodo 1 Allene CH2=C=CHI R. Sivaramakrrishnan private communication 3 A08/05 C 3.00H 3.00I 1.00 0.00 0.00 0 165.9603900 264117.250 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 4.016073920D+03-2.782427986D+02 1.107171858D+01-8.412710340D-02 6.198884140D-04 -1.831721328D-06 2.183949168D-09 0.000000000D+00 3.092781552D+04-1.776473489D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 3.727626360D+04-8.235320530D+01-9.350536230D-01 4.517742750D-02-5.843381700D-05 4.086404140D-08-1.160108009D-11 0.000000000D+00 3.107183541D+04 3.083635268D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14450.542 2.319095707D+06-1.058539920D+04 2.479135848D+01-1.786135295D-03 3.163088630D-07 -2.996258794D-11 1.175269816D-15 0.000000000D+00 9.198117020D+04-1.279182719D+02 C3H3N CyanoEthylene (Acrilonitrile) CH2=CHCN Burcat B3G3 calc. HF298=43.986 kcal 3 A12/04 C 3.00H 3.00N 1.00 0.00 0.00 0 53.0626600 184037.424 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 -9.836943450D+02 5.548697930D+01 3.514536420D+00 3.489844470D-03 4.345298030D-05 -8.799418110D-08 1.332949430D-10 0.000000000D+00 2.034441247D+04 9.383768610D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 -6.141067990D+04 1.496759589D+03-9.333045730D+00 5.746756960D-02-6.836191360D-05 4.469700270D-08-1.207068306D-11 0.000000000D+00 1.415031975D+04 7.505041790D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13274.933 2.935627353D+06-1.261355154D+04 2.521076683D+01-2.015574396D-03 3.479209240D-07 -3.213999960D-11 1.229663624D-15 0.000000000D+00 9.568031840D+04-1.391616150D+02 C3H3O CH2=CH*CO Acrolein Radical Janoschek Rossi Int. J. Chem Kin 36 (2004) 3 A10/04 C 3.00H 3.00O 1.00 0.00 0.00 0 55.0553200 88530.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 1.342613784D+03-1.377860523D+02 8.987736010D+00-5.049258970D-02 3.354890900D-04 -9.050116360D-07 1.044863708D-09 0.000000000D+00 9.338267740D+03-9.410934400D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 -1.008747515D+05 2.065883271D+03-1.146269555D+01 6.096893110D-02-6.954683320D-05 4.327888530D-08-1.118149982D-11 0.000000000D+00-2.193361539D+02 9.238462950D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14131.563 2.697779680D+06-1.202152415D+04 2.505341299D+01-2.048200253D-03 3.769424030D-07 -3.821349860D-11 1.599166904D-15 0.000000000D+00 8.016886810D+04-1.328492905D+02 C3H3O *CH2-CH=CO HF298=93.56 kJ Janoschek Rossi Int J Chem Kinet 36 (2004) 3 A10/04 C 3.00H 3.00O 1.00 0.00 0.00 0 55.0553200 93560.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 1.314872711D+03-8.493703540D+01 5.529673940D+00-2.920240100D-03 9.144077910D-05 -2.154494154D-07 1.919935735D-10 0.000000000D+00 9.750630100D+03 1.882733222D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 -3.250706770D+04 7.610411060D+02-3.034976057D+00 4.313574130D-02-5.112022050D-05 3.373197670D-08-9.193696630D-12 0.000000000D+00 6.184436180D+03 4.412409840D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14885.225 2.820609579D+06-1.161646796D+04 2.454040011D+01-1.768220756D-03 2.965972714D-07 -2.653955519D-11 9.801565570D-16 0.000000000D+00 7.887671570D+04-1.291610799D+02 C3H4 cycloPropene ATcT C 2011 HF298=283.93+/-0.57 kJ 3 T 7/11 C 3.00H 4.00 0.00 0.00 0.00 0 40.0638600 283930.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 9.284997000D+02-5.543713650D+01 5.181391210D+00-9.513529030D-03-2.705160414D-06 3.349096590D-07-5.376230990D-10 0.000000000D+00 3.296873060D+04 6.841533910D-01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 -7.594103480D+04 2.325951863D+03-1.881257780D+01 8.943394460D-02-1.169685590D-04 8.059460490D-08-2.242058643D-11 0.000000000D+00 2.316032806D+04 1.217257576D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11373.663 2.818863823D+06-1.283972107D+04 2.580542526D+01-2.020180845D-03 3.420952120D-07 -3.078488305D-11 1.139592986D-15 0.000000000D+00 1.084934007D+05-1.461342623D+02 C3H4Cl 3-Chloro-1-Propen-1yl *CH=CH-CH2Cl Burcat G3B3 calc HF298=59.812 kcal 3 A 1/05 C 3.00H 4.00CL 1.00 0.00 0.00 0 75.5165600 250253.408 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 -2.618259956D+03 1.608453925D+02-1.400325972D-01 6.210367090D-02-2.997387683D-04 9.585406900D-07-1.093161501D-09 0.000000000D+00 2.772932081D+04 2.637181718D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 -9.975913360D+04 2.347190022D+03-1.623648443D+01 9.045721440D-02-1.191641839D-04 8.187092790D-08-2.258866062D-11 0.000000000D+00 1.811250724D+04 1.140007462D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15260.630 2.789950021D+06-1.215356822D+04 2.709534089D+01-1.252997358D-03 1.080285009D-07 -1.424396522D-13-3.671145210D-16 0.000000000D+00 9.988589100D+04-1.446634136D+02 ClC3H4 1-Chloro-1-Propen-5yl CHCl=CH-CH2* Burcat G3B3 calc HF298=32.850 kcal 3 A 2/05 C 3.00H 4.00CL 1.00 0.00 0.00 0 75.5165600 137444.400 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 2.818206483D+03-1.618912385D+02 6.686755800D+00-4.599851140D-03 1.805400497D-05 2.409706825D-07-5.426235160D-10 0.000000000D+00 1.529115503D+04-2.632337673D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 -1.173764459D+05 2.452042641D+03-1.553339030D+01 8.337851030D-02-1.046163117D-04 6.949944420D-08-1.871520400D-11 0.000000000D+00 3.887371700D+03 1.117697119D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.045 3.140851844D+06-1.338052456D+04 2.816948456D+01-1.848165878D-03 2.889018936D-07 -2.360764535D-11 7.744568940D-16 0.000000000D+00 9.409272560D+04-1.530530803D+02 C3H4N 2-Propionitrile Radical CH3-CH*-CN Burcat G3B3 calc HF298=222.71 kJ 3 A01/05 C 3.00H 4.00N 1.00 0.00 0.00 0 54.0706000 222705.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 9.327479530D+02-2.315163205D+00 2.303195371D+00 3.543540000D-02-1.242870979D-04 4.305329730D-07-5.930675230D-10 0.000000000D+00 2.506406335D+04 1.401530101D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 -6.877064710D+04 1.298944364D+03-6.377328030D+00 5.319248820D-02-6.004251140D-05 3.843318170D-08-1.031260549D-11 0.000000000D+00 1.915024804D+04 6.161866220D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14925.139 3.626307760D+06-1.514022041D+04 2.979084491D+01-2.570565202D-03 4.593026620D-07 -4.402182290D-11 1.750795738D-15 0.000000000D+00 1.155055657D+05-1.670545591D+02 C3H4N2 Imidogen Glyoxaline 1,3 Diazole HF298=32.030+/-2 kcal Burcat G3B3 3 T08/10 C 3.00H 4.00N 2.00 0.00 0.00 0 68.0773400 134013.520 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 3.103767082D+00 3.996909790D-02-6.279691300D-04 4.072636940D-06-8.351743110D-09 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.464197974D+04 1.090149910D+01 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 1.046260773D+00 1.285358855D-02 5.602455690D-05-9.048589460D-08 3.940899740D-11 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.490002342D+04 2.129124869D+01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 12404.329 9.390500240D+00 1.350773880D-02-4.766090640D-06 7.605537680D-10-4.519313870D-14 0.000000000D+00 0.000000000D+00 0.000000000D+00 1.157148403D+04-2.715947718D+01 C3H4O CH2=CH-CHO Acrolein Propenal HF298=-68.065+/-8 kJ Burcat G3B3 3 T11/10 C 3.00H 4.00O 1.00 0.00 0.00 0 56.0632600 -68065.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 3.632209740D+03-2.766780226D+02 1.161827105D+01-6.378194670D-02 3.971925450D-04 -1.047384078D-06 1.222877896D-09 0.000000000D+00-9.236012010D+03-2.186168902D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 -1.489626390D+05 2.950465486D+03-1.708162364D+01 8.211600430D-02-9.464071400D-05 5.938675740D-08-1.548345291D-11 0.000000000D+00-2.332729468D+04 1.226287740D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.397 3.076440013D+06-1.459772605D+04 3.089919018D+01-2.754928703D-03 5.287937090D-07 -5.572249730D-11 2.427324612D-15 0.000000000D+00 7.561164800D+04-1.715175671D+02 C3H4O2 Acrylic Acid CH2=CH-C(O)-OH Burcat G3B3 calc HF298=-326.051 kJ 3 A01/05 C 3.00H 4.00O 2.00 0.00 0.00 0 72.0626600 -326050.752 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 4.336761950D+03-3.040849404D+02 1.194423940D+01-9.957129370D-02 7.417088960D-04 -2.158414616D-06 2.520619815D-09 0.000000000D+00-4.006963630D+04-2.048987021D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 -5.496579280D+04 1.466672610D+03-1.138054240D+01 7.897860630D-02-9.437186760D-05 5.964717580D-08-1.543385710D-11 0.000000000D+00-4.714959470D+04 8.731595740D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15243.180 2.182326154D+06-1.164023993D+04 2.949704226D+01-1.339778071D-03 1.614518970D-07 -9.792861820D-12 2.123752855D-16 0.000000000D+00 2.522497078D+04-1.579657969D+02 C3H5 Allyl radical CH3-CH=CH* Burcat G3B3 calc HF298=63.464 kcal 3 A12/04 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 265533.376 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 1.111117158D+03-5.358900310D+01 4.571211840D+00 1.723382511D-03 4.583143540D-05 -5.336964460D-08 4.096103400D-12 0.000000000D+00 3.050384182D+04 4.322737240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 -1.208717941D+05 2.217752429D+03-1.220459386D+01 6.367106630D-02-7.120871220D-05 4.491153190D-08-1.184698425D-11 0.000000000D+00 2.024966192D+04 9.273376100D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13576.765 4.326553430D+06-1.734308805D+04 3.081507467D+01-2.829729117D-03 4.949951080D-07 -4.642376200D-11 1.806268495D-15 0.000000000D+00 1.350178104D+05-1.790999799D+02 C3H5 Cyclopropyl radical Melius H4 3 T02/03 C 3.00H 5.00 0.00 0.00 0.00 0 41.0718000 279909.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 8.867169560D+02-4.552900610D+01 4.680270990D+00 1.016449052D-03-1.058963195D-04 7.753551560D-07-1.159803040D-09 0.000000000D+00 3.244307270D+04 3.299513120D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 -1.256800195D+05 3.367716180D+03-2.686423241D+01 1.162656674D-01-1.521784174D-04 1.046955302D-07-2.907608176D-11 0.000000000D+00 1.804901532D+04 1.651283782D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11523.950 3.347798250D+06-1.550616473D+04 3.038354516D+01-2.542141770D-03 4.405949150D-07 -4.067916870D-11 1.549538416D-15 0.000000000D+00 1.235502931D+05-1.773214363D+02 C3H5Cl 3 Chloro-1-Propene CH2=CH-CH2Cl Burcat G3B3 calc HF298=88.3 cal 3 A 1/05 C 3.00H 5.00CL 1.00 0.00 0.00 0 76.5245000 369.447 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 -1.747559967D+03 9.777780650D+01 1.629857546D+00 3.881063890D-02-1.432726322D-04 4.188176980D-07-3.417982410D-10 0.000000000D+00-2.122498087D+03 1.986531210D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 -1.957505622D+05 3.897445650D+03-2.539724968D+01 1.137220326D-01-1.439650175D-04 9.619620360D-08-2.602843388D-11 0.000000000D+00-1.920647996D+04 1.654023904D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15238.767 3.787031940D+06-1.616713919D+04 3.235776560D+01-1.971217135D-03 2.345202413D-07 -1.180441306D-11 7.299049170D-17 0.000000000D+00 9.424894210D+04-1.824726249D+02 C3H5Cl 1Chloro-1-propen CHCl=CH-CH3 Burcat G3B3 calc HF298=-1.936 kcal 3 A 1/05 C 3.00H 5.00CL 1.00 0.00 0.00 0 76.5245000 -8100.224 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 -3.220053450D+03 3.039079448D+02-6.615933240D+00 1.602191055D-01-9.133665690D-04 2.822028949D-06-3.418451060D-09 0.000000000D+00-3.771572200D+03 4.928840780D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 -2.036163201D+05 3.452679730D+03-1.831205442D+01 8.482921780D-02-9.602402100D-05 5.973077600D-08-1.543235912D-11 0.000000000D+00-1.890217784D+04 1.292331229D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15884.494 4.285664890D+06-1.793202896D+04 3.416360640D+01-2.947792154D-03 5.181063230D-07 -4.884454530D-11 1.910911356D-15 0.000000000D+00 1.043976238D+05-1.968220491D+02 C3H5N Propionitryle C2H5CN Burcat G3B3 calc HF298=12.7 kcal 3 A 1/05 C 3.00H 5.00N 1.00 0.00 0.00 0 55.0785400 53191.192 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 -1.260344871D+03 1.478078628D+02-1.699600438D+00 8.738732180D-02-4.588445720D-04 1.439819286D-06-1.738258277D-09 0.000000000D+00 4.197796850D+03 2.951263861D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 -1.513229096D+05 2.728076040D+03-1.523491043D+01 7.639692860D-02-8.616921000D-05 5.464305730D-08-1.450376419D-11 0.000000000D+00-7.846776570D+03 1.100014383D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14883.190 4.663801140D+06-1.931374390D+04 3.513315610D+01-3.314800740D-03 5.955397670D-07 -5.739300930D-11 2.295000466D-15 0.000000000D+00 1.205679611D+05-2.066267740D+02 C3H5NO2 NitroCycloPropane Burcat G3B3 calc HF298=5.027 kcal 3 A 2/05 C 3.00H 5.00N 1.00O 2.00 0.00 0 87.0773400 21032.968 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 -4.233818540D+03 2.763051052D+02-3.025189034D+00 1.010162257D-01-5.675177370D-04 1.998473297D-06-2.472171729D-09 0.000000000D+00-4.119233590D+02 3.792762980D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 -2.232346495D+05 5.036331130D+03-3.801976170D+01 1.694124310D-01-2.197970992D-04 1.471590821D-07-3.972768680D-11 0.000000000D+00-2.143847141D+04 2.277328081D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16913.322 2.959612743D+06-1.653412317D+04 4.021014620D+01-3.357555180D-03 6.201841540D-07 -6.064498320D-11 2.442166401D-15 0.000000000D+00 9.428935890D+04-2.309372271D+02 C3H5O CH3CH2*CO PROPANAL Radical Janoschek Rossi HF298=-32.83kJ 3 A10/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 -32830.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 5.244969100D+03-3.432976010D+02 1.080125586D+01-1.043387371D-02-1.704248259D-04 1.234065610D-06-2.094660683D-09 0.000000000D+00-4.690811890D+03-2.099197549D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 -2.143174758D+05 4.019422380D+03-2.235114606D+01 8.963105260D-02-9.835976600D-05 5.970506970D-08-1.518580298D-11 0.000000000D+00-2.413003296D+04 1.545745924D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15702.558 4.437456650D+06-1.897641825D+04 3.457311660D+01-3.341883720D-03 6.094791350D-07 -5.966194730D-11 2.423787278D-15 0.000000000D+00 1.078473753D+05-1.997014027D+02 C3H5O CH3-C(O)-CH2 Acetone Radical HF298=-33.34 kJ Janoschek Rossi Int JCK 3 A10/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 -33340.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 7.610186690D+03-5.507162560D+02 1.774771769D+01-1.266548629D-01 7.265940990D-04 -1.880659631D-06 2.021473414D-09 0.000000000D+00-4.161183020D+03-4.783543910D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 -1.665010450D+05 3.143100924D+03-1.777306814D+01 8.339585780D-02-9.509163380D-05 5.943416850D-08-1.539190736D-11 0.000000000D+00-2.015412832D+04 1.267223860D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15947.972 4.278527040D+06-1.778853212D+04 3.345224480D+01-2.839352290D-03 4.908502240D-07 -4.546700540D-11 1.746139576D-15 0.000000000D+00 1.007041407D+05-1.914165591D+02 C3H5O *CH2C2H3O Propylene Oxide Radical Burcat G3B3 calc HF298=24.873 kcal 3 A11/04 C 3.00H 5.00O 1.00 0.00 0.00 0 57.0712000 104068.632 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 1.728522773D+03-1.348082738D+02 7.394172590D+00-3.172724570D-02 2.776735166D-04 -8.588695720D-07 1.212559030D-09 0.000000000D+00 1.117995973D+04-4.955479830D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 -2.198512429D+05 4.260849680D+03-2.747124186D+01 1.167516735D-01-1.454901909D-04 9.595623800D-08-2.570546474D-11 0.000000000D+00-8.388270310D+03 1.756976877D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14666.951 3.877830460D+06-1.677266101D+04 3.305150610D+01-2.436626646D-03 3.945351370D-07 -3.374914200D-11 1.177589668D-15 0.000000000D+00 1.103030843D+05-1.895473749D+02 C3H5O2 Propionic acid Radical C2H5COO* HF298=-50.950+/-2 kcal REF=Burcat G3B3 3 T11/07 C 3.00H 5.00O 2.00 0.00 0.00 0 73.0706000 -213174.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 7.229615950D+03-4.570225940D+02 1.424283277D+01-5.652481340D-02 1.837426387D-04 8.040385470D-08-6.695919200D-10 0.000000000D+00-2.622326645D+04-3.275329400D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 -2.705799837D+05 4.902408290D+03-2.797881846D+01 1.123093213D-01-1.264963303D-04 7.692061910D-08-1.938285213D-11 0.000000000D+00-5.015354880D+04 1.864621058D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17493.772 4.265700740D+06-1.913291098D+04 3.760182580D+01-3.207611760D-03 5.202122450D-07 -4.507046500D-11 1.621950612D-15 0.000000000D+00 8.561633790D+04-2.155023418D+02 C3H5O2 Methyl acetate ester C3 Radical HF298=-52.973+/-2 kcal Burcat G3B3 3 T10/07 C 3.00H 5.00O 2.00 0.00 0.00 0 73.0706000 -221639.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 -2.531289199D+03 1.446848542D+02 6.014424600D-01 4.791311370D-02-1.224186516D-04 3.173262740D-07-3.406511390D-10 0.000000000D+00-2.918616353D+04 2.418397599D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 -2.255964362D+05 3.860965340D+03-2.211819291D+01 1.025872722D-01-1.164641900D-04 7.042886420D-08-1.750692835D-11 0.000000000D+00-4.647887960D+04 1.498281172D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16933.548 3.612571240D+06-1.665752904D+04 3.585020910D+01-2.664098150D-03 4.624630390D-07 -4.308885440D-11 1.666819677D-15 0.000000000D+00 6.889402730D+04-2.033012822D+02 C3H5OH Propenol CH2=CH-CH2OH HF298=-29.552+/-2. kcal REF=Elke Goos G3B3 3 T06/10 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -123645.568 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 -1.965153372D+03 1.329121711D+02 5.927885020D-01 3.384277700D-02 3.159213711D-06 -2.978398693D-07 7.887940320D-10 0.000000000D+00-1.711433418D+04 2.460270013D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 -2.384256563D+05 4.382474780D+03-2.758409901D+01 1.178759527D-01-1.412317455D-04 9.092803950D-08-2.405159403D-11 0.000000000D+00-3.657589660D+04 1.775544572D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15079.526 4.107469670D+06-1.887157955D+04 3.762667210D+01-3.319784490D-03 5.943819040D-07 -5.902665690D-11 2.469627933D-15 0.000000000D+00 9.445099090D+04-2.193885184D+02 C3H6O CyC3H5-OH CycloPropanol Burcat G3B3 Calc. HF298=-101.50 kJ 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -101503.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 -1.093675530D+03 3.436232190D+01 4.475252910D+00-2.862740736D-02 3.368637510D-04 -1.154910203D-06 1.738609885D-09 0.000000000D+00-1.396512591D+04 8.377432890D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 -3.064205429D+05 6.019041570D+03-4.206514310D+01 1.643541834D-01-2.094448535D-04 1.384639961D-07-3.688768700D-11 0.000000000D+00-4.069893770D+04 2.506610868D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13307.565 3.915107820D+06-1.759638951D+04 3.554407320D+01-1.969089472D-03 2.539362778D-07 -1.472039048D-11 1.992649116D-16 0.000000000D+00 8.954713470D+04-2.085375749D+02 C3H6O Propionaldehyde CH3CH2CHO HF298=-44.253+/-2 kcal REF=Burcat G3B3 3 T05/10 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -185154.552 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 -3.492719630D+03 3.089039645D+02-6.185388040D+00 1.466618479D-01-8.318731920D-04 2.594996724D-06-3.125878800D-09 0.000000000D+00-2.502853167D+04 4.746137440D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 -2.410661827D+05 4.210388000D+03-2.415884317D+01 1.009753015D-01-1.125006989D-04 6.937093310D-08-1.788667215D-11 0.000000000D+00-4.348626550D+04 1.594698604D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15293.275 5.059517370D+06-2.172404776D+04 3.964636830D+01-3.850083490D-03 7.038094460D-07 -6.903069780D-11 2.809045985D-15 0.000000000D+00 1.056177932D+05-2.376676548D+02 C3H6O Acetone CH3-O-CH3 HF298=-214.814+/-0.26 REF=ATcT A 3 ATcT/A C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -214814.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 6.846369460D+03-4.934367130D+02 1.608546982D+01-1.011179859D-01 5.558778000D-04 -1.367580433D-06 1.461561687D-09 0.000000000D+00-2.619792875D+04-4.305814930D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 -2.432896318D+05 4.438395120D+03-2.540777969D+01 1.025793089D-01-1.137113717D-04 6.977060670D-08-1.794458680D-11 0.000000000D+00-4.804899590D+04 1.677299052D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16193.193 4.847278020D+06-2.131889568D+04 3.927883560D+01-4.006152660D-03 7.528424380D-07 -7.578398360D-11 3.159323889D-15 0.000000000D+00 9.929005910D+04-2.341728617D+02 C3H6O Propylene Oxide CH3-C2H3O Swalen & Hirshbach JPC 27 (1957),100. 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -92760.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 -2.089725179D+03 1.524866317D+02-3.606096540D-01 5.479615760D-02-2.146123502D-04 5.542111580D-07-3.824035150D-10 0.000000000D+00-1.336974417D+04 2.550326597D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 -2.555306560D+05 4.857197370D+03-3.145376615D+01 1.274651328D-01-1.536368946D-04 9.964262800D-08-2.655285808D-11 0.000000000D+00-3.480229590D+04 1.959167574D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14415.419 4.417490060D+06-2.019427530D+04 3.885188720D+01-3.606449410D-03 6.591634410D-07 -6.452421370D-11 2.617112080D-15 0.000000000D+00 1.063339788D+05-2.319320510D+02 C3H6O -CH2CH2CH2O- OXETANE HF298=-19.38 kcal Burcat G3B3; Dorofeeva Thermochim 3 A11/04 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -81085.920 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 -1.395742898D+03 7.908513290D+01 2.211948788D+00 4.652492360D-02-3.977534910D-04 1.598934050D-06-2.018812622D-09 0.000000000D+00-1.162780018D+04 1.436252519D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 -3.790170370D+05 7.341061320D+03-4.825138240D+01 1.685975174D-01-2.040781689D-04 1.311221245D-07-3.447114570D-11 0.000000000D+00-4.439728740D+04 2.881552873D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13309.349 4.549727370D+06-2.132075645D+04 3.968394850D+01-3.616932040D-03 6.439845030D-07 -6.140998240D-11 2.427255559D-15 0.000000000D+00 1.143526250D+05-2.405150802D+02 C3H6O Vinyl Methyl Ether C2H3-O-CH3 Burcat G3B3 Calc. HF298=-100.378 kJ 3 A01/05 C 3.00H 6.00O 1.00 0.00 0.00 0 58.0791400 -100378.344 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 -4.163416370D+03 3.053435728D+02-4.853165180D+00 1.425284218D-01-8.595472150D-04 2.780722146D-06-3.443149010D-09 0.000000000D+00-1.500300611D+04 4.362672420D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 -2.519057251D+05 4.424451320D+03-2.465236290D+01 1.014459528D-01-1.141994931D-04 7.070535890D-08-1.818906446D-11 0.000000000D+00-3.440735350D+04 1.651941840D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16350.635 5.078048020D+06-2.099455891D+04 3.785548010D+01-3.126961789D-03 5.166725460D-07 -4.760418550D-11 1.861198571D-15 0.000000000D+00 1.121008504D+05-2.230973103D+02 C3H6O2 Propanoic acid HF298=-107.760+/-2 kcal REF=Burcat G3B3 3 T11/07 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -450867.840 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 5.558345980D+03-3.455874710D+02 1.145188777D+01-2.279295073D-02-4.683055270D-05 9.182707160D-07-1.828747972D-09 0.000000000D+00-5.519552970D+04-2.195675862D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 -2.572228120D+05 4.815664790D+03-2.872166533D+01 1.181471202D-01-1.330523906D-04 8.135314020D-08-2.061004214D-11 0.000000000D+00-7.819050770D+04 1.884619199D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17665.970 5.236512400D+06-2.237247878D+04 4.166234810D+01-3.312493470D-03 4.986165980D-07 -3.913393890D-11 1.233302251D-15 0.000000000D+00 7.716687430D+04-2.455128472D+02 C3H6O2 Methyl acetate ester HF298=-99.228+/-2 kcal REF=Burcat G3B3 3 T10/07 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -415169.952 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 2.138167829D+03-9.247143580D+01 3.047875400D+00 8.697639800D-02-6.153793980D-04 2.224048470D-06-2.946310353D-09 0.000000000D+00-5.175857350D+04 8.539715070D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 -3.565473940D+05 5.937060170D+03-3.131246871D+01 1.175404870D-01-1.257507757D-04 7.362347880D-08-1.802137644D-11 0.000000000D+00-7.987050310D+04 2.049135723D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18347.282 5.386719030D+06-2.322351912D+04 4.289156900D+01-4.066349290D-03 7.410409850D-07 -7.255245370D-11 2.949752718D-15 0.000000000D+00 8.656149290D+04-2.555385167D+02 C3H6O2 EthylFormat HC(O)OC2H5 HF298=-90.15+/-2 kcal REF=Burcat G3B3 3 T03/08 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -377187.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 -1.605310219D+03 1.638875712D+02-1.591000655D+00 1.079187191D-01-6.198228770D-04 2.009751500D-06-2.461166340D-09 0.000000000D+00-4.796979060D+04 3.171722180D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 -2.990252933D+05 5.183576730D+03-2.917187702D+01 1.172983769D-01-1.303162699D-04 7.925578620D-08-2.010383350D-11 0.000000000D+00-7.141359530D+04 1.917356539D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17688.490 5.310190630D+06-2.305376165D+04 4.302268970D+01-4.059833380D-03 6.873304510D-07 -6.222319220D-11 2.341481574D-15 0.000000000D+00 8.987718290D+04-2.551302731D+02 C3H6O2 HydroxyPeroxyPropane HF298=-43.416 kcal Burcat G3B3 3 T02/10 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -181652.544 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 -5.806935660D+02 5.503909600D+01 1.879278840D+00 8.525652030D-02-4.942452340D-04 1.599976659D-06-1.809815055D-09 0.000000000D+00-2.445563282D+04 1.966946576D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 -4.676058290D+05 8.291508590D+03-4.951540910D+01 1.847648987D-01-2.243951568D-04 1.446524371D-07-3.801264760D-11 0.000000000D+00-6.239228370D+04 3.051928331D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20390.953 5.852043430D+06-2.495270016D+04 4.718330450D+01-3.166936910D-03 4.329470450D-07 -3.155515551D-11 9.223203320D-16 0.000000000D+00 1.244630110D+05-2.786202117D+02 C3H6O2 Glycidol Oxyranemethanol Cy(C2H2O)-CH2OH HF298=-57.259+/-2.kcal E.Goos 3 EG4/11 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -239571.656 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15958.530 -1.595598962D+03 1.364279541D+02-3.300362090D-01 5.460290910D-02-1.479760707D-04 2.676714290D-07 1.148392063D-11 0.000000000D+00-3.114328952D+04 2.850203606D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15958.530 -3.396379820D+05 6.192637400D+03-3.996564950D+01 1.595129596D-01-1.977373732D-04 1.285016927D-07-3.387512430D-11 0.000000000D+00-5.890103180D+04 2.449620906D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15958.530 4.175477340D+06-1.905731719D+04 3.936315070D+01-2.552891384D-03 3.912449570D-07 -3.114373471D-11 9.838384780D-16 0.000000000D+00 8.105383080D+04-2.286374512D+02 C3H6O2 Hydroacetone CH3-C(=O)-CH2OH HF298=-85.583+/-2. kcal REF=E.Goos G3B3 3 EG4/11 C 3.00H 6.00O 2.00 0.00 0.00 0 74.0785400 -358079.272 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18892.238 2.575817629D+03-1.541352719D+02 6.771776150D+00-9.836520450D-03 2.432554551D-04 -7.882245340D-07 9.669516860D-10 0.000000000D+00-4.480917770D+04-1.067362185D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18892.238 -2.224934711D+05 3.752180660D+03-2.107196083D+01 1.064360265D-01-1.231849456D-04 7.685852150D-08-1.971598110D-11 0.000000000D+00-6.269384130D+04 1.453378841D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18892.238 4.714138570D+06-2.007716240D+04 4.068610830D+01-2.906275881D-03 4.742250150D-07 -4.115349590D-11 1.467568765D-15 0.000000000D+00 7.382484860D+04-2.344161911D+02 C3H6O3 Lactic Acid CH3CH(OH)C(O)-OH HF298=-145.86+/-2 kcal Burcat G3B3 3 T11/08 C 3.00H 6.00O 3.00 0.00 0.00 0 90.0779400 -610278.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 1.593061865D+03-1.498458642D+02 9.350564420D+00-7.469313440D-02 7.362479180D-04 -2.364958698D-06 2.942991101D-09 0.000000000D+00-7.521677970D+04-6.505776090D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 -1.699883827D+05 3.243366380D+03-2.193008718D+01 1.202166823D-01-1.463259821D-04 9.421156630D-08-2.466075075D-11 0.000000000D+00-9.013527630D+04 1.473491247D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18714.875 4.735781390D+06-2.027394612D+04 4.241024360D+01-2.603787438D-03 3.344975880D-07 -1.813526481D-11 1.527555474D-16 0.000000000D+00 4.403065530D+04-2.434276580D+02 C3H6O3 1,3,5-Trioxane Cy (CH2O)3 HF298=-113.779+/-2 kcal GAS Burcat G3B3 3 T10/10 C 3.00H 6.00O 3.00 0.00 0.00 0 90.0779400 -476051.336 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 -4.282501140D+03 2.813926887D+02-2.676995965D+00 6.383224120D-02-1.756486064D-04 3.367551410D-07-7.496338000D-11 0.000000000D+00-5.998651000D+04 3.684463190D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 -4.567372700D+05 7.979961760D+03-5.030437920D+01 1.805592717D-01-2.079338807D-04 1.271555750D-07-3.202056450D-11 0.000000000D+00-9.568012450D+04 2.998688388D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15012.788 4.567396710D+06-2.331881735D+04 4.731705400D+01-4.315407240D-03 8.064791410D-07 -8.081476640D-11 3.356450620D-15 0.000000000D+00 7.618841570D+04-2.883521950D+02 C3H6S Cyclo Thiethane Burcat G3B3 cakc HF298=15.527 kcal 3 T11/08 C 3.00H 6.00S 1.00 0.00 0.00 0 74.1457400 65220.192 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 3.341855570D+03-2.329607913D+02 9.536464540D+00-4.474359090D-02 1.902361970D-04 -1.185485472D-07-6.128999990D-11 0.000000000D+00 6.919823740D+03-1.508629111D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 -1.866193682D+05 4.399487030D+03-3.304653380D+01 1.398752006D-01-1.777503262D-04 1.216720353D-07-3.396013280D-11 0.000000000D+00-1.286647723D+04 2.011041243D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13971.171 7.476380240D+06-3.143446084D+04 5.308438600D+01-1.007215146D-02 2.181334139D-06 -2.433420288D-10 1.096480326D-14 0.000000000D+00 1.948788258D+05-3.337424330D+02 C3H7,n-propyl Radical. Ruscic G3B3 2005 HF298=101.32 kJ 3 A 5/05 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 101320.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 -3.586920540D+03 2.479114563D+02-1.889388071D+00 7.085286330D-02-2.844343374D-04 6.870240090D-07-5.293608360D-10 0.000000000D+00 9.585943470D+03 3.302346130D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 -2.492144738D+05 4.485185910D+03-2.688600280D+01 1.098565235D-01-1.305396503D-04 8.501019010D-08-2.278438648D-11 0.000000000D+00-1.007537058D+04 1.741036009D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14970.083 5.740463940D+06-2.293272503D+04 3.914129460D+01-3.621737310D-03 6.199079960D-07 -5.670405870D-11 2.145446309D-15 0.000000000D+00 1.490119242D+05-2.358624028D+02 C3H7,i-propyl Radical. RUSCIC G3B3 2005 HF298=90.19 kJ 3 A 5/05 C 3.00H 7.00 0.00 0.00 0.00 0 43.0876800 90190.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 -3.987611250D+03 2.352648217D+02 8.011211550D-02 4.063094310D-02-8.663405020D-05 -3.394750710D-08 4.943780010D-10 0.000000000D+00 8.271827070D+03 2.629299135D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 -3.180693560D+05 5.456019300D+03-3.080326889D+01 1.106491182D-01-1.221774455D-04 7.500061360D-08-1.926695749D-11 0.000000000D+00-1.609940666D+04 1.987228584D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14751.796 5.950861390D+06-2.436002317D+04 4.048681710D+01-4.232211290D-03 7.659662210D-07 -7.440018310D-11 2.999575509D-15 0.000000000D+00 1.562156525D+05-2.467960478D+02 C3H7I 1-IodoPropane C3H7I HF0=-10.2+/-2 kJ Brand et al Chem Phys 76,(1983),114 3 T09/11 C 3.00H 7.00I 1.00 0.00 0.00 0 169.9921500 -30177.280 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19419.575 2.196631618D+02 2.904600252D+01 1.752653947D+00 6.719098290D-02-2.614476150D-04 6.523288230D-07-5.752430670D-10 0.000000000D+00-6.010749550D+03 1.957881037D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19419.575 -2.778211519D+05 4.641570280D+03-2.458080301D+01 1.091361293D-01-1.226938088D-04 7.662399040D-08-2.004739038D-11 0.000000000D+00-2.758704339D+04 1.688379631D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19419.575 5.552632750D+06-2.415717956D+04 4.571419300D+01-5.223410360D-03 1.016133277D-06 -1.049691900D-10 4.466761230D-15 0.000000000D+00 1.379981217D+05-2.695582653D+02 C3H7I 2-IodoPropane C3H7I HF0=-20.1+/-2 kJ Brand et al Chem Phys 76,(1983),114 3 T09/11 C 3.00H 7.00I 1.00 0.00 0.00 0 169.9921500 -40790.220 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18706.635 -3.547121250D+02 1.240081922D+02-2.907097534D+00 1.279602597D-01-5.987639460D-04 1.489181007D-06-1.384972611D-09 0.000000000D+00-7.435047700D+03 3.532390020D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18706.635 -3.268327630D+05 5.141714800D+03-2.551734463D+01 1.054748820D-01-1.151519466D-04 7.033698110D-08-1.808942421D-11 0.000000000D+00-3.149065795D+04 1.741893888D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18706.635 5.564962350D+06-2.365317170D+04 4.366712410D+01-4.471997750D-03 8.425748620D-07 -8.501330420D-11 3.551201840D-15 0.000000000D+00 1.344202006D+05-2.586686059D+02 C3H5NH2 Cyclopropylamine HF298=18.977+/-2 kcal REF=Burcat G3B3 3 T03/10 C 3.00H 7.00N 1.00 0.00 0.00 0 57.0944200 79399.768 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 -4.344031700D+03 2.454835836D+02-7.046525240D-01 3.025230941D-02 2.448248998D-05 -3.397970440D-07 9.304684190D-10 0.000000000D+00 7.037566840D+03 2.894749083D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 -3.404897540D+05 6.586324630D+03-4.551519830D+01 1.752266848D-01-2.209552743D-04 1.456294422D-07-3.877707740D-11 0.000000000D+00-2.165396654D+04 2.688774752D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13816.032 4.981981280D+06-2.143563102D+04 4.052435050D+01-2.542531923D-03 3.488103330D-07 -2.306882000D-11 5.014923390D-16 0.000000000D+00 1.349719599D+05-2.448497757D+02 C3H7N AZETIDINE Cy C3H6N:-H HF298=23.47 kcal Kamo Nippon Kagaknkai Shi (1987) 3 T12/10 C 3.00H 7.00N 1.00 0.00 0.00 0 57.0944200 98198.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 -5.244147440D+02 9.245308390D+01-3.022725887D-01 8.002300020D-02-6.160471920D-04 2.377660373D-06-3.061919626D-09 0.000000000D+00 1.000223624D+04 2.273687995D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 -3.600609480D+05 7.271324150D+03-5.061070970D+01 1.843979387D-01-2.281195049D-04 1.495827535D-07-4.003156910D-11 0.000000000D+00-2.219383864D+04 2.967863383D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13086.863 4.833408040D+06-2.318367847D+04 4.383835380D+01-4.011820480D-03 7.203809810D-07 -6.922795080D-11 2.755755815D-15 0.000000000D+00 1.462573200D+05-2.696377180D+02 C3H7NO2 Nitropropane HF298=-30.702+/-2. kcal Burcat G3B3 3 T03/10 C 3.00H 7.00N 1.00O 2.00 0.00 0 89.0932200 -128457.168 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 1.951287725D+03-1.002613486D+02 6.113496430D+00-5.283674010D-03 1.897799921D-04 -4.677405980D-07 5.071861190D-10 0.000000000D+00-1.744769659D+04 4.227218340D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 -1.971652899D+05 3.871675440D+03-2.572647962D+01 1.289596526D-01-1.483758068D-04 9.303661710D-08-2.434171834D-11 0.000000000D+00-3.509327680D+04 1.689278990D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19633.449 5.234273880D+06-2.561752458D+04 5.300153080D+01-6.544817590D-03 1.279731001D-06 -1.320216533D-10 5.603059620D-15 0.000000000D+00 1.316040804D+05-3.160333273D+02 C3H7NO3 PropylNitrate HF298=-43.780+/-2. kcal REF=Burcat G3B3 3 T03/10 C 3.00H 7.00N 1.00O 3.00 0.00 0 105.0926200 -183175.520 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 -6.426556510D+03 5.384951760D+02-1.277765835D+01 2.589140278D-01-1.519974465D-03 4.887152100D-06-6.070430630D-09 0.000000000D+00-2.620358049D+04 7.880197470D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 -3.380534930D+05 6.105650870D+03-3.757369650D+01 1.605655703D-01-1.838668899D-04 1.134143911D-07-2.904109323D-11 0.000000000D+00-5.247220350D+04 2.371306474D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21193.743 5.821777290D+06-2.817131082D+04 5.752406160D+01-7.197857810D-03 1.432857158D-06 -1.500978256D-10 6.449441710D-15 0.000000000D+00 1.400634777D+05-3.452719410D+02 C3H7NO3 L-serine amino acid gaseous form. HO-CH2CH(NH2)C(O)OH Burcat G3B3 calc. 3 T04/06 C 3.00H 7.00N 1.00O 3.00 0.00 0 105.0926200 -579107.440 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 -4.953960820D+03 3.036267605D+02-2.527115085D+00 1.080516707D-01-4.211773480D-04 1.113708956D-06-1.052074930D-09 0.000000000D+00-7.342263840D+04 4.277456840D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 -2.224591055D+05 4.251774650D+03-2.630355375D+01 1.344553342D-01-1.537104234D-04 9.491195730D-08-2.439108763D-11 0.000000000D+00-9.157298830D+04 1.774472587D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 22875.524 4.875166700D+06-2.434189180D+04 5.329662910D+01-5.864405490D-03 1.137670354D-06 -1.165383839D-10 4.911840540D-15 0.000000000D+00 6.886426760D+04-3.099833199D+02 C3H7O Propanoxy Radical C3H7O* HF298=-8.477+/-2 kcal Burcat G3B3 3 T07/10 C 3.00H 7.00O 1.00 0.00 0.00 0 59.0870800 -35467.768 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 -4.777508720D+02 7.270031950D+01 4.324130780D-01 6.761270740D-02-3.328605170D-04 1.057096043D-06-1.198331100D-09 0.000000000D+00-6.399148450D+03 2.176904564D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 -2.952753317D+05 5.304425150D+03-3.235469880D+01 1.308220105D-01-1.541574782D-04 9.869838490D-08-2.606463987D-11 0.000000000D+00-3.046744599D+04 2.038301234D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16210.837 5.498320180D+06-2.371299005D+04 4.358561910D+01-4.084397520D-03 7.340728110D-07 -7.072176450D-11 2.825702345D-15 0.000000000D+00 1.351325052D+05-2.630008241D+02 C3H7OO PropylPeroxy radical HF298=-10.150+/-2. kcal Burcat G3B3 3 T04/10 C 3.00H 7.00O 2.00 0.00 0.00 0 75.0864800 -42467.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 3.028724180D+03-1.712217339D+02 5.739037060D+00 4.705849260D-02-3.302950860D-04 1.256838867D-06-1.592132761D-09 0.000000000D+00-6.745583500D+03-1.516095237D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 -4.295148270D+05 7.411636960D+03-4.252579460D+01 1.556632381D-01-1.772259178D-04 1.090121072D-07-2.774200375D-11 0.000000000D+00-4.165299650D+04 2.643665822D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18723.269 5.797578980D+06-2.557769962D+04 4.765756210D+01-4.442973960D-03 8.042711080D-07 -7.813819920D-11 3.150806249D-15 0.000000000D+00 1.447062447D+05-2.879555218D+02 C3H7S PropylThiol Radical C3H7S* HF298=18.072 kcal Burcat G3B3 3 T12/08 C 3.00H 7.00S 1.00 0.00 0.00 0 75.1536800 75613.248 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 -3.018633504D+02 1.759650263D+01 2.503031126D+00 5.350025120D-02-2.551380735D-04 8.318454550D-07-9.397336500D-10 0.000000000D+00 6.921777540D+03 1.466025870D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 -3.083700919D+05 5.465306760D+03-3.230769980D+01 1.320819660D-01-1.562323230D-04 9.924091990D-08-2.589074454D-11 0.000000000D+00-1.812094238D+04 2.063798743D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.110 5.391461630D+06-2.293418674D+04 4.324975270D+01-4.375298650D-03 7.913752680D-07 -7.715584240D-11 3.106952416D-15 0.000000000D+00 1.437363361D+05-2.565241167D+02 C3H7S 2-PropylThiol Radical CH3CHS*CH3 HF298=16.776 kcal Burcat G3B3 3 T12/08 C 3.00H 7.00S 1.00 0.00 0.00 0 75.1536800 70190.784 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 -2.618849954D+03 1.981312360D+02-2.764974009D+00 1.136293156D-01-5.682950040D-04 1.623498398D-06-1.748338182D-09 0.000000000D+00 5.711565700D+03 3.462844890D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 -3.885942420D+05 6.537260020D+03-3.731813880D+01 1.425692190D-01-1.647796806D-04 1.012222556D-07-2.551243567D-11 0.000000000D+00-2.405058375D+04 2.340850191D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17687.980 4.122223790D+06-1.913136871D+04 3.950765810D+01-2.485846686D-03 3.433453960D-07 -2.706822092D-11 9.414358850D-16 0.000000000D+00 1.186432228D+05-2.301570219D+02 C3H8O2 DiMethoxyMethane CH3-O-CH2-O-CH3 Burcat G3B3 calc 3 A11/04 C 3.00H 8.00O 2.00 0.00 0.00 0 76.0944200 -345966.592 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 -1.711928417D+03 1.118495775D+02 4.563026350D-01 8.922162600D-02-3.913799830D-04 1.095184968D-06-1.248219880D-09 0.000000000D+00-4.448291980D+04 2.305748807D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 -3.430769840D+05 5.309318200D+03-2.537377653D+01 1.053146375D-01-1.044537705D-04 5.848388550D-08-1.395718930D-11 0.000000000D+00-6.931287670D+04 1.749474296D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20879.540 7.580531040D+06-3.050692158D+04 5.266496820D+01-5.622127880D-03 9.450600980D-07 -8.462733220D-11 3.145351603D-15 0.000000000D+00 1.401673064D+05-3.217094530D+02 C3H8O3 Glycerol HF298=-577.9+/-1.1 kJ REF=Da silva et al JCT 20,(1988),1353 3 T06/06 C 3.00H 8.00O 3.00 0.00 0.00 0 92.0938200 -577900.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 -3.517450190D+03 1.364753588D+02 4.658524140D+00-4.556535840D-02 9.619945820D-04 -3.894588440D-06 5.435038960D-09 0.000000000D+00-7.300360630D+04 1.657531605D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 -9.325137810D+04 1.164019081D+03-4.061342830D+00 8.008364360D-02-9.373957070D-05 6.135550520D-08-1.651684988D-11 0.000000000D+00-7.808372220D+04 5.440830430D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24306.147 7.307525140D+06-2.753598486D+04 5.224362570D+01-4.451487180D-03 6.795864080D-07 -5.269821690D-11 1.585951240D-15 0.000000000D+00 9.410756620D+04-3.058669107D+02 C3H8S PropylThiol C3H7SH HF298=-15.509 kcal Burcat G3B3 3 T12/08 C 3.00H 8.00S 1.00 0.00 0.00 0 76.1616200 -64.890 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 -4.004177290D+03 2.932192427D+02-4.381142180D+00 1.512875618D-01-9.000483930D-04 2.855432351D-06-3.399055110D-09 0.000000000D+00-3.203757800D+03 4.358560410D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 -3.087608890D+05 5.573137980D+03-3.239436410D+01 1.314581444D-01-1.536524165D-04 9.869340240D-08-2.624133966D-11 0.000000000D+00-2.780654754D+04 2.096388214D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18865.760 6.823562300D+06-2.787381946D+04 4.860549170D+01-5.294144040D-03 9.546916110D-07 -9.159309640D-11 3.614468310D-15 0.000000000D+00 1.656570163D+05-2.939533284D+02 C3H9Bi Bi(CH3)3 HF298=194.+/-14 kJ Martinho Simoes Webbook CAS # 593-91-9 3 T04/09 BI 1.00C 3.00H 9.00 0.00 0.00 0 254.0839400 194000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 1.205344421D+04-6.767190740D+02 1.548776039D+01-4.797690000D-02 3.001124543D-04 -2.739371392D-07-4.908276930D-10 0.000000000D+00 2.285157611D+04-4.274112960D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 7.134960400D+04-8.995213640D+02 5.955586250D+00 5.552698010D-02-7.309913930D-05 5.514627290D-08-1.657642528D-11 0.000000000D+00 2.499813685D+04-6.913255690D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23738.300 7.572121800D+06-2.724405214D+04 4.895524960D+01-3.679205210D-03 5.644900870D-07 -4.491730530D-11 1.416098297D-15 0.000000000D+00 1.870115960D+05-2.899115782D+02 C3H9N TriMethylAmine (CH3)3N HF298=-24.023+/-0.62 kJ ATcT C 2011 3 T08/11 C 3.00H 9.00N 1.00 0.00 0.00 0 59.1103000 -24023.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17516.727 -7.345890650D+03 5.546837760D+02-1.180318496D+01 1.961764837D-01-9.010850060D-04 2.219070746D-06-2.045448887D-09 0.000000000D+00-6.732473000D+03 7.024329060D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17516.727 -3.993767620D+05 6.564868640D+03-3.723648570D+01 1.427928220D-01-1.618157170D-04 1.014099581D-07-2.645182617D-11 0.000000000D+00-3.563569710D+04 2.308783712D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17516.727 7.386646440D+06-3.043555732D+04 5.231084310D+01-5.257259430D-03 9.474908510D-07 -9.159412880D-11 3.673687420D-15 0.000000000D+00 1.780478112D+05-3.269116230D+02 C3H9Sb SB(CH3)3 HF298=9.2+/-1.03 kcal Allendorf BAC/MP4 3 T04/09 SB 1.00C 3.00H 9.00 0.00 0.00 0 166.8635600 38492.800 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 1.519176061D+04-9.020394760D+02 1.980947782D+01-3.587037120D-02-1.058681537D-04 1.413212273D-06-2.726864709D-09 0.000000000D+00 4.916475870D+03-6.414957930D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 -1.310354709D+05 2.643061662D+03-1.294091049D+01 8.839930380D-02-9.883734670D-05 6.458349930D-08-1.784826968D-11 0.000000000D+00-1.018572141D+04 1.027882228D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 23509.518 7.026666150D+06-2.861661717D+04 5.185531620D+01-5.286560310D-03 9.834324640D-07 -9.797843080D-11 4.043507180D-15 0.000000000D+00 1.742792108D+05-3.116161934D+02 C3N2O Oxopropanedinitrile NC-CO-NC Dorofeeva JPCRD 30 (2001), 475 3 T 6/03 C 3.00N 2.00O 1.00 0.00 0.00 0 80.0449800 247500.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 1.106828425D+03-1.270765414D+00 1.295396539D+00 7.142037700D-02-3.719963670D-04 1.316783755D-06-1.925180791D-09 0.000000000D+00 2.779739761D+04 1.727475329D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 1.114948240D+05-1.954611762D+03 1.613087532D+01-7.946973790D-03 1.828836751D-05 -1.491342666D-08 4.309553790D-12 0.000000000D+00 3.668744160D+04-5.886800480D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17147.758 7.616487860D+05-5.246839540D+03 1.962876136D+01-1.382603243D-03 2.960423127D-07 -3.325036290D-11 1.519880587D-15 0.000000000D+00 5.643843250D+04-8.744895460D+01 C3O2 Carbon Suboxide OCCCO HF298=-95.59+/-1.4 kJ ATcT C 2011 3 T 8/11 C 3.00O 2.00 0.00 0.00 0.00 0 68.0309000 -95590.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 5.889578980D+03-4.633238590D+02 1.774351457D+01-1.611328605D-01 1.053443410D-03 -2.983374861D-06 3.222681050D-09 0.000000000D+00-1.189425028D+04-4.810309250D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 1.619408959D+05-2.585602410D+03 1.832918155D+01-1.872943780D-02 3.107822742D-05 -2.280460220D-08 6.308268690D-12 0.000000000D+00-1.086763333D+03-7.450857910D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15084.983 7.740812170D+05-4.823312940D+03 1.683563413D+01-1.271750290D-03 2.725671509D-07 -3.064533962D-11 1.402204166D-15 0.000000000D+00 1.358407488D+04-7.419261910D+01 C3O2+ O=C=C=C=O+ HF298=935.95+/-1.4 kJ ATcT C 2011 2 T10/11 C 3.00O 2.00E -1.00 0.00 0.00 0 68.0303514 935950.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14816.276 2.005952373D+04-1.122726244D+03 1.270343681D+01-6.860583040D-03 1.682417284D-05 -1.370541197D-08 3.919735660D-12 0.000000000D+00 1.154263858D+05-4.172280730D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14816.276 7.318626980D+05-4.658532390D+03 1.667051224D+01-1.189803411D-03 2.512556857D-07 -2.787115667D-11 1.259889561D-15 0.000000000D+00 1.366488230D+05-7.327018050D+01 C4 singlet HF0=250.13+/-2 kcal Karton Martin Mol. Phys 2009 3 T05/09 C 4.00 0.00 0.00 0.00 0.00 0 48.0428000 1055712.532 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 -9.291357190D+01 6.020243140D+01 5.242992050D-03 6.458780520D-02-2.899179675D-04 7.403355730D-07-8.080073270D-10 0.000000000D+00 1.252328368D+05 1.842631777D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 4.161208620D+02-2.817289621D+02 7.061245930D+00 2.307965634D-03 4.434644680D-06 -6.381933470D-09 2.324953849D-12 0.000000000D+00 1.263433247D+05-1.242588973D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13382.612 2.938801765D+05-2.622297170D+03 1.239419187D+01-7.462565950D-04 1.639611385D-07 -1.878808461D-11 8.724375270D-16 0.000000000D+00 1.392966174D+05-4.780887550D+01 C4 triplet HF0=251.06+/-2. kcal Karton Martin Mol Phys 2009 3 T05/09 C 4.00 0.00 0.00 0.00 0.00 0 48.0428000 1059719.775 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 5.015208300D+02 3.824013720D+00 1.883820799D+00 3.562520380D-02-5.961720340D-05 -1.297473416D-07 4.442418350D-10 0.000000000D+00 1.258673505D+05 1.236131784D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 8.356619600D+03-4.347056410D+02 8.174341140D+00-4.780379060D-04 6.343856340D-06 -5.185214840D-09 1.403960142D-12 0.000000000D+00 1.274966767D+05-1.731591824D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13498.734 2.922714890D+06-1.044693202D+04 1.974901369D+01-2.908140657D-03 5.812335590D-07 -6.879430830D-11 3.460708440D-15 0.000000000D+00 1.901352924D+05-1.018699054D+02 C4Cl2 Dichloro-Diacetylene ClCC-CCCl Burcat G3B3 calc HF298=108.411 kcal 3 A04/05 C 4.00CL 2.00 0.00 0.00 0.00 0 118.9482000 453591.624 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 -2.609261215D+03 1.853503944D+02-2.157459901D+00 1.078035970D-01-4.177249360D-04 9.716246920D-07-1.013697840D-09 0.000000000D+00 5.158763450D+04 3.112717121D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 1.017685461D+05-2.025895649D+03 1.868035128D+01-9.772494790D-03 1.631803051D-05 -1.139406519D-08 2.941914478D-12 0.000000000D+00 6.118006110D+04-7.198058680D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19778.542 7.505794120D+05-4.507191980D+03 1.951527964D+01-1.118953160D-03 2.346493248D-07 -2.592351970D-11 1.169459977D-15 0.000000000D+00 7.691460120D+04-8.357100380D+01 C4Cl6 PerChloroButadiene Cl2C=CCl-CCl=CCl2 HF298=-1.723+/-8. kcal Burcat G3B3 3 T05/08 C 4.00CL 6.00 0.00 0.00 0.00 0 260.7590000 -7209.032 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 -2.657998914D+03 1.525687449D+02 4.298140640D-01 1.185744300D-01-2.936664876D-04 3.642193220D-07-5.909688410D-11 0.000000000D+00-5.234459040D+03 2.801995520D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 8.378495530D+04-1.619547351D+03 1.662677118D+01 3.400900210D-02-4.287100070D-05 2.672159487D-08-6.723490980D-12 0.000000000D+00 2.501765579D+03-5.280048710D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 31958.996 -5.233425850D+05-2.477661500D+03 2.979607105D+01-7.052264400D-04 1.539870069D-07 -1.752146687D-11 8.080074300D-16 0.000000000D+00 3.008351700D+03-1.244987670D+02 C4F2 Perfluoro-Diacetylene FCC-CCF Burcat G3B3 calc HF298=51.46 kcal 3 A04/05 C 4.00F 2.00 0.00 0.00 0.00 0 86.0396064 215308.640 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 -3.270726780D+03 1.765751474D+02-3.898932430D-01 4.601703450D-02 1.315068181D-04 -1.117689095D-06 1.925592266D-09 0.000000000D+00 2.309996510D+04 2.478440838D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 7.498069280D+04-1.757904627D+03 1.692932173D+01-7.670440810D-03 1.558835654D-05 -1.182804891D-08 3.244497750D-12 0.000000000D+00 3.134041823D+04-6.479670460D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18157.101 9.777651230D+05-5.403751610D+03 2.008029231D+01-1.320259148D-03 2.757274868D-07 -3.037983780D-11 1.368058130D-15 0.000000000D+00 5.390517840D+04-9.157293410D+01 C4F6 Perfluoro 1,3-butadiene HF298=-240. kcal Atkinson Stedeman JCSoc 1962,512 3 T 3/10 C 4.00F 6.00 0.00 0.00 0.00 0 162.0332192 -1004160.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 -2.006195291D+03 1.399321290D+02 1.593847167D+00 1.258476432D-02 5.168924350D-04 -2.299302592D-06 3.244174690D-09 0.000000000D+00-1.241512614D+05 2.607321078D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 5.152166670D+04-1.179006454D+03 9.854133280D+00 4.284127800D-02-4.367446660D-05 2.129745544D-08-4.085809050D-12 0.000000000D+00-1.183781607D+05-2.334692852D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 24239.280 -1.174820177D+06-2.732946634D+03 3.026212061D+01-1.598426987D-03 3.955404720D-07 -4.873431080D-11 2.373296133D-15 0.000000000D+00-1.172294903D+05-1.379893694D+02 C4F6 PerfluoroCycloButene HF298=-289.4 kcal Atkinson Stedeman JCSoc 1962,512 3 T 3/10 C 4.00F 6.00 0.00 0.00 0.00 0 162.0332192 -1210849.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 2.643849424D+03-7.923782200D+01 1.687262815D+00 9.612614580D-02-3.170587700D-04 7.623950450D-07-8.262748700D-10 0.000000000D+00-1.482673861D+05 1.605285102D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 -1.755434606D+05 2.656362325D+03-1.147697221D+01 9.630894050D-02-1.127138984D-04 6.665882340D-08-1.599174367D-11 0.000000000D+00-1.613416926D+05 9.465953240D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 25135.362 -6.107381430D+05-4.252415290D+03 3.112799849D+01-1.242950644D-03 2.740443140D-07 -3.142898989D-11 1.458721162D-15 0.000000000D+00-1.320704923D+05-1.474818505D+02 C4H HF298=780.+/-15. kJ REF=Dorofeeva & Gurvich Thermochim Acta 197 (1992) 53 3 T11/07 C 4.00H 1.00 0.00 0.00 0.00 0 49.0507400 780000.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 2.683710626D+03-1.220076900D+02 5.105693460D+00-9.715024310D-03 1.612674635D-04 -3.740771810D-07 1.737836731D-10 0.000000000D+00 9.265380340D+04-8.883064060D-03 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 1.646428324D+05-2.708052973D+03 1.831020148D+01-1.677919715D-02 2.341628855D-05 -1.455695475D-08 3.446236870D-12 0.000000000D+00 1.049003661D+05-7.759702220D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13433.049 1.461934152D+06-6.242989640D+03 1.700832496D+01-1.121645872D-03 2.072685253D-07 -2.057508361D-11 8.478189300D-16 0.000000000D+00 1.288805587D+05-7.952742270D+01 C4H2 Butadiyne (Diacetylene) Burcat G3B3 calc. HF298=109.536 kcal 3 T07/04 C 4.00H 2.00 0.00 0.00 0.00 0 50.0586800 458298.624 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14328.361 4.745192210D+03-2.629048891D+02 8.853104680D+00-5.812343220D-02 4.671401220D-04 -1.159156865D-06 9.076591520D-10 0.000000000D+00 5.430860660D+04-1.627771996D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14328.361 2.400396981D+05-3.819897540D+03 2.318472484D+01-2.042424691D-02 2.497410518D-05 -1.343873456D-08 2.683537762D-12 0.000000000D+00 7.148958790D+04-1.084447487D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14328.361 2.244330623D+06-8.703211320D+03 2.094052973D+01-1.273299956D-03 2.087236749D-07 -1.819649813D-11 6.522154900D-16 0.000000000D+00 1.053319068D+05-1.073946139D+02 C4H2+ DiAcetylene cation HF298=1447.72+/-0.9 kJ REF=ATcT C 2011 2 T08/11 C 4.00H 2.00E -1.00 0.00 0.00 0 50.0581314 1447720.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13262.175 3.530901270D+05-4.639207440D+03 2.379471071D+01-2.007989059D-02 2.467228501D-05 -1.398570070D-08 3.089622299D-12 0.000000000D+00 1.953426020D+05-1.147923130D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13262.175 2.257297798D+06-9.019352490D+03 2.108621642D+01-1.318870182D-03 2.182483001D-07 -1.934025262D-11 7.098356950D-16 0.000000000D+00 2.261093018D+05-1.099279659D+02 C4H2N2 Fumaronitrile NC-CH=CH-CN Burcat G3B3 HF298=331.+/-3 kJ HF0=334.46 kJ 3 T05/04 C 4.00H 2.00N 2.00 0.00 0.00 0 78.0721600 330996.240 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 4.340575560D+03-2.980952506D+02 1.085108876D+01-6.087984600D-02 5.325465110D-04 -1.729666313D-06 2.211144541D-09 0.000000000D+00 3.867471070D+04-2.020171633D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 -9.558678590D+03 3.620883320D+02-3.958081330D-01 4.440963800D-02-5.007928530D-05 3.184600580D-08-8.544938480D-12 0.000000000D+00 3.624206590D+04 2.930021875D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17548.644 2.450846353D+06-1.179298016D+04 2.875113946D+01-2.191452299D-03 4.099881980D-07 -4.110769760D-11 1.707693852D-15 0.000000000D+00 1.062529984D+05-1.531157985D+02 C4H3 E,1-butene-3yne-1yl Radical Burcat G3B3 calc HF298=129.81 kcal 3 T06/04 C 4.00H 3.00 0.00 0.00 0.00 0 51.0666200 543104.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 1.255622383D+03-5.634804110D+01 4.821556600D+00-8.950489750D-03 1.342900905D-04 -1.589793358D-07-1.517129681D-10 0.000000000D+00 6.380261370D+04 4.631415600D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 1.156433024D+05-1.454953016D+03 7.335993470D+00 2.387528316D-02-3.170362770D-05 2.379663792D-08-7.161490660D-12 0.000000000D+00 7.098569060D+04-1.804455120D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14369.460 2.754301124D+06-1.117359229D+04 2.452419326D+01-1.518164983D-03 2.351337444D-07 -1.899825951D-11 6.138890240D-16 0.000000000D+00 1.301420887D+05-1.296036527D+02 C4H3 i-1-butene-3yne-2-yl Burcat G3B3 calc HF298=119.94 kcal 3 T06/04 C 4.00H 3.00 0.00 0.00 0.00 0 51.0666200 501828.960 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 3.935550970D+03-2.586739722D+02 9.344211360D+00-2.885523408D-02 2.215530567D-04 -5.285279800D-07 4.740818230D-10 0.000000000D+00 5.920439580D+04-1.486322992D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 5.290631900D+04-6.759510050D+02 6.608856810D+00 1.974156062D-02-2.089290359D-05 1.410076481D-08-4.093159670D-12 0.000000000D+00 6.169532500D+04-7.970883690D+00 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16739.097 2.900499871D+06-1.153996494D+04 2.494375975D+01-1.724471893D-03 2.867552101D-07 -2.543447656D-11 9.307659690D-16 0.000000000D+00 1.276398270D+05-1.295027098D+02 C4H3 1,2,3-butatriene-4-yl is in resonance with i-1-butene-3yne-2-yl and therefore share the same polynomial. C4H4 1-butene-3yne CH2=CH-CCH Burcat G3B3 calc HF298=68.80 kcal HF0=70.37 kcal 3 T06/04 C 4.00H 4.00 0.00 0.00 0.00 0 52.0745600 287859.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 2.343541723D+02 1.621359434D+01 2.810600802D+00 1.797450191D-02-4.018087580D-05 3.422632830D-07-6.643775120D-10 0.000000000D+00 3.288229680D+04 1.210279809D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 6.782249670D+03 3.865120400D+02-3.947149200D+00 5.350389380D-02-6.584167990D-05 4.476703120D-08-1.244989595D-11 0.000000000D+00 3.173974370D+04 4.378073320D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14292.255 3.666653130D+06-1.489937021D+04 2.942062642D+01-2.060279355D-03 3.236552160D-07 -2.667851899D-11 8.875351060D-16 0.000000000D+00 1.220582183D+05-1.658715955D+02 C4H4 Cyclobutadiene HF298=431.722 kJ Burcat G3B3 calc. 3 T10/06 C 4.00H 4.00 0.00 0.00 0.00 0 52.0745600 431722.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 2.908592855D+03-1.964091189D+02 9.126653510D+00-6.374228130D-02 3.662578010D-04 -7.543434510D-07 6.427356460D-10 0.000000000D+00 5.112110690D+04-1.430749704D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 -6.203494370D+04 1.886305094D+03-1.537729019D+01 8.053519380D-02-1.002319371D-04 6.769285850D-08-1.866118501D-11 0.000000000D+00 4.273423510D+04 1.036707119D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 11961.246 4.059217750D+06-1.697453164D+04 3.092925522D+01-2.639930204D-03 4.466856790D-07 -4.028550710D-11 1.498838198D-15 0.000000000D+00 1.520637572D+05-1.822559257D+02 C4H4N2 PYRAZINE Melius PJ11 HF298=47.0+/-0.3 kcal Pedley et al 1986 3 T 9/96 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 195811.200 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 -5.498695530D+02 1.087747161D+01 4.648737280D+00-2.341070720D-02 2.391308741D-04 -6.092668480D-07 8.345947010D-10 0.000000000D+00 2.185363151D+04 7.407066150D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 -2.091869958D+05 4.656358450D+03-3.549182180D+01 1.501031157D-01-1.866307766D-04 1.211532557D-07-3.201594570D-11 0.000000000D+00 1.653708132D+03 2.129152540D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13562.362 2.500867764D+06-1.532239227D+04 3.672066590D+01-2.802805295D-03 5.177406920D-07 -5.117191440D-11 2.093885536D-15 0.000000000D+00 1.081272163D+05-2.128060341D+02 C4H4N2 PYRIMIDINE MELIUS PI11 HF298=47.0+/-0.2 kcal Pedley et al 1986 3 T 9/96 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 196648.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 -1.228047407D+03 5.660945200D+01 3.489031630D+00-1.001539749D-02 1.702602593D-04 -4.433314830D-07 6.655084420D-10 0.000000000D+00 2.180057554D+04 1.212972836D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 -2.385860580D+05 5.039051920D+03-3.704551470D+01 1.524165434D-01-1.880049736D-04 1.212022888D-07-3.184454840D-11 0.000000000D+00-1.523144828D+02 2.222922906D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13604.723 2.538935309D+06-1.548660927D+04 3.684898480D+01-2.856791717D-03 5.302419300D-07 -5.266512930D-11 2.165543086D-15 0.000000000D+00 1.092529432D+05-2.138273620D+02 C4H4N2 Succinonitrile NC-CH2-CH2-CN PM3 HF298 Webbook 2003 3 T12/03 C 4.00H 4.00N 2.00 0.00 0.00 0 80.0880400 209700.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 4.505268970D+02-8.288287760D+01 7.446842740D+00-3.578259560D-02 4.577077870D-04 -1.725127083D-06 2.611842523D-09 0.000000000D+00 2.322560659D+04-3.097776474D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 -9.215833790D+04 2.336997580D+03-1.673201461D+01 1.026691052D-01-1.324190694D-04 9.100734000D-08-2.544785944D-11 0.000000000D+00 1.302400950D+04 1.162753628D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 18348.806 3.102877055D+06-1.581993604D+04 3.680007960D+01-3.344952850D-03 6.481278990D-07 -6.667914250D-11 2.824566892D-15 0.000000000D+00 1.144402693D+05-2.065948646D+02 C4H4O Furan Cy HF298=-8.164 kcal Burcat G3B3 3 T05/10 C 4.00H 4.00O 1.00 0.00 0.00 0 68.0739600 -34158.176 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 2.027182007D+03-1.182720651D+02 6.420078880D+00-1.747451755D-02-3.522623290D-05 8.507475570D-07-1.582570795D-09 0.000000000D+00-5.188905180D+03-2.436258031D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 -1.233350855D+05 3.590350470D+03-3.109568367D+01 1.390267753D-01-1.813142598D-04 1.221030900D-07-3.311779510D-11 0.000000000D+00-2.051018818D+04 1.862550152D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 12346.998 2.522253011D+06-1.386421148D+04 3.216875390D+01-2.067944669D-03 3.385060840D-07 -2.924485806D-11 1.030100915D-15 0.000000000D+00 7.334856150D+04-1.841925963D+02 1,4-C4H4O Vinyl-Ketene H2C=CH-CH=C=O Burcat G3B3 calc HF298=22.72 kJ 3 A 1/05 C 4.00H 4.00O 1.00 0.00 0.00 0 68.0739600 22719.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 6.587128700D+03-4.137263180D+02 1.308130208D+01-8.775595430D-02 6.103438440D-04 -1.684731548D-06 1.882080875D-09 0.000000000D+00 2.167434693D+03-2.847362678D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 -6.290158270D+04 1.444509160D+03-9.153210070D+00 6.929900210D-02-7.901783960D-05 4.982065040D-08-1.316223763D-11 0.000000000D+00-5.453954370D+03 7.626331070D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16229.239 3.148263975D+06-1.546380196D+04 3.419081660D+01-3.245769870D-03 5.955510510D-07 -5.959028350D-11 2.503239617D-15 0.000000000D+00 9.078336100D+04-1.923757084D+02 C4H4O2 cyclo 1,4-Dioxin HF298=-20.684+/-2. kcal REF=Burcat G3B3 3 T08/10 C 4.00H 4.00O 2.00 0.00 0.00 0 84.0733600 -86541.856 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 3.587047570D+03-2.850680893D+02 1.226913286D+01-9.463590450D-02 5.946644370D-04 -1.393088564D-06 1.395999154D-09 0.000000000D+00-1.137367771D+04-2.524184136D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 -1.017212876D+05 2.885878916D+03-2.429734223D+01 1.237532712D-01-1.558436556D-04 1.024372783D-07-2.729443607D-11 0.000000000D+00-2.426115611D+04 1.509509047D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15339.175 2.937896136D+06-1.530845505D+04 3.580599260D+01-2.228032034D-03 3.618731910D-07 -3.109293417D-11 1.091451026D-15 0.000000000D+00 7.543726230D+04-2.056919682D+02 C4H4O4 Fumaric acid HOC(O)CH=CHC(O)OH trans HF298=-166.460 kcal Burcat G3B3 calc 3 T04/08 C 4.00H 4.00O 4.00 0.00 0.00 0 116.0721600 -696468.640 50.000 200.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 4.205614480D+00 3.502205810D-02-2.813846181D-04 2.327788008D-06-5.208664180D-09 0.000000000D+00 0.000000000D+00 0.000000000D+00-8.635649110D+04 1.269959599D+01 200.000 1000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 -1.708881468D-01 6.155538090D-02-5.140264580D-05 2.040495892D-08-2.649451694D-12 0.000000000D+00 0.000000000D+00 0.000000000D+00-8.603537400D+04 3.005200743D+01 1000.000 6000.000 5 0.0 1.0 2.0 3.0 4.0 0.0 0.0 0.0 21430.056 1.634783489D+01 1.747020884D-02-7.283223750D-06 1.283936606D-09-8.140239740D-14 0.000000000D+00 0.000000000D+00 0.000000000D+00-9.095133930D+04-5.629816600D+01 C4H4S Thiophene HF298=27.715 kcal Burcat G3B3 3 T11/08 C 4.00H 4.00S 1.00 0.00 0.00 0 84.1405600 115959.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 3.872610560D+03-2.632961033D+02 1.094392903D+01-8.734691680D-02 5.012464760D-04 -9.292262190D-07 6.233921720D-10 0.000000000D+00 1.319924662D+04-1.890508081D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 -1.742415248D+04 1.710827837D+03-1.963665274D+01 1.132394117D-01-1.511892914D-04 1.040098065D-07-2.869662151D-11 0.000000000D+00 6.105885420D+03 1.231619459D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13281.913 2.496805237D+06-1.326017060D+04 3.186971070D+01-1.984262616D-03 3.250825840D-07 -2.809927172D-11 9.899726140D-16 0.000000000D+00 8.790674490D+04-1.793739056D+02 C4H5 E n-1,3-Butadiene 1-yl Burcat G3B3 calc HF298=86.84 kcal 3 T05/04 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 363338.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 -1.391259008D+03 6.245740360D+01 3.072516301D+00 1.870925652D-02-1.845916599D-05 7.909628650D-08-2.485035744D-11 0.000000000D+00 4.161526530D+04 1.382190377D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 -1.346273329D+05 2.765376947D+03-1.759517455D+01 8.936295250D-02-1.082166972D-04 7.087238290D-08-1.900769293D-11 0.000000000D+00 2.959089268D+04 1.228590407D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15362.378 4.107255700D+06-1.725446996D+04 3.337023480D+01-2.572019902D-03 4.348032990D-07 -4.089464630D-11 1.611212430D-15 0.000000000D+00 1.448363474D+05-1.906017847D+02 C4H5 1,3-Butadiene-2-yl Burcat G3B3 calc HF298=75.34 kcal 3 T05/04 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 315222.560 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 2.326980970D+03-8.885312870D+01 4.284178130D+00 1.589863169D-02-5.869259240D-05 4.432260860D-07-7.750272480D-10 0.000000000D+00 3.644858490D+04 5.675832990D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 -6.819849320D+04 1.704746211D+03-1.225013082D+01 7.944279440D-02-9.793992640D-05 6.562852330D-08-1.797072927D-11 0.000000000D+00 2.883612454D+04 9.014649590D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15188.157 4.176927600D+06-1.743541480D+04 3.403353400D+01-2.627393910D-03 4.366104600D-07 -3.858756370D-11 1.402997978D-15 0.000000000D+00 1.400784006D+05-1.963094084D+02 C4H5 1,2-butadiene-4-yl Burcat G3B3 calc HF298=75.34 kcal Polynomial the same as 1,3-Butadiene-2-yl with which it resonates. C4H5 1-Butayn-3-yl radical HCC-*CH-CH3 Burcat G3B3 calc HF298=76.107 kcal 3 T10/06 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 318431.688 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 -3.019913365D+03 2.121020821D+02-1.339361197D+00 4.972956250D-02-2.600170964D-05 -2.085335063D-07 4.497074070D-10 0.000000000D+00 3.569963100D+04 3.095272713D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 -9.444714610D+04 1.473884393D+03-6.849270930D+00 5.797307110D-02-6.047931180D-05 3.528217200D-08-8.695133550D-12 0.000000000D+00 2.951803522D+04 6.388608490D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15925.755 3.661303180D+06-1.600641756D+04 3.321484570D+01-2.696524762D-03 4.822783980D-07 -4.637439350D-11 1.853408040D-15 0.000000000D+00 1.310663241D+05-1.886787190D+02 C4H5 2-Butayn-1-yl radical CH3-CC-CH2* Burcat G3B3 TS HF298=73.156 kcal 3 T10/06 C 4.00H 5.00 0.00 0.00 0.00 0 53.0825000 306084.704 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 2.251868405D+02 2.262140243D+01 2.370954725D+00 4.292969390D-02-1.446312422D-04 3.577317430D-07-3.154020749D-10 0.000000000D+00 3.479047330D+04 1.383684407D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 -1.470757993D+05 2.495856444D+03-1.202857428D+01 6.726288690D-02-7.302179960D-05 4.511203210D-08-1.176467888D-11 0.000000000D+00 2.325788270D+04 9.506840170D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16606.753 4.621146350D+06-1.883804710D+04 3.479889120D+01-3.191101280D-03 5.702860510D-07 -5.470706220D-11 2.178935403D-15 0.000000000D+00 1.482026362D+05-2.015822518D+02 C4H5+ CH3-CC-CH2*+ dimethylacetylene cation HF298=1083.0+/-2 kJ Burcat G3B3 2 T 1/12 C 4.00H 5.00E -1.00 0.00 0.00 0 53.0819514 1083000.000 298.150 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16909.041 3.554979080D+04 7.845747080D+02-4.875602730D+00 5.019889360D-02-5.037791650D-05 2.957423711D-08-7.470147590D-12 0.000000000D+00 1.255159084D+05 5.323186980D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16909.041 4.762301660D+06-1.928228904D+04 3.521466110D+01-3.385056070D-03 6.181661280D-07 -6.066833250D-11 2.472961494D-15 0.000000000D+00 2.444768633D+05-2.053092946D+02 C4H5N Pyrole cy HF298=108.18+/-0.81 kJ Das et al JPCRD 22,(1993),659 3 T05/10 C 4.00H 5.00N 1.00 0.00 0.00 0 67.0892400 108180.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 3.134284694D+03-2.092887732D+02 9.364761820D+00-6.423561220D-02 3.312296470D-04 -3.890281430D-07 7.870956570D-13 0.000000000D+00 1.212274622D+04-1.290750285D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 -1.438879155D+05 3.822361860D+03-3.244248080D+01 1.459891984D-01-1.884476144D-04 1.262876201D-07-3.412122880D-11 0.000000000D+00-4.634463180D+03 1.939093835D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 13041.960 3.421463080D+06-1.687428451D+04 3.636921210D+01-2.299574613D-03 3.546261040D-07 -2.837434577D-11 9.004473290D-16 0.000000000D+00 1.090514423D+05-2.128764705D+02 C4H5N Cyclopropane carbonitrile HF298=44.0+/-0.2 kcal Fuchs et al Can JC 1982 3 T09/10 C 4.00H 5.00N 1.00 0.00 0.00 0 67.0892400 184096.000 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 1.293401041D+03-4.577884840D+00 1.570086360D+00 5.896497550D-02-3.978192570D-04 1.616281753D-06-2.184799910D-09 0.000000000D+00 2.043397325D+04 1.638541882D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 -1.549345392D+05 3.657862230D+03-2.752453686D+01 1.286053490D-01-1.638351117D-04 1.104544870D-07-3.023817986D-11 0.000000000D+00 4.514661900D+03 1.714432747D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15086.163 3.848231590D+06-1.824850591D+04 3.791206880D+01-3.030157546D-03 5.310968080D-07 -4.972410440D-11 1.925478493D-15 0.000000000D+00 1.270121014D+05-2.217544557D+02 C4H5O 1-Ethylketene Radical *CH2CH2CH=C=O HF298=28.459 kcal Elke Goos G3B3 3 T05/08 C 4.00H 5.00O 1.00 0.00 0.00 0 69.0819000 119072.456 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 3.202907160D+03-2.173755505D+02 9.354193020D+00-4.375010400D-02 4.906941700D-04 -1.720930233D-06 2.302013863D-09 0.000000000D+00 1.271654943D+04-1.072856175D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 -9.677876860D+04 1.687898297D+03-7.726283440D+00 6.810117460D-02-7.905675720D-05 5.143060350D-08-1.389627136D-11 0.000000000D+00 4.259574980D+03 7.327065290D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19204.729 4.556471550D+06-1.852834522D+04 3.685328510D+01-2.830999455D-03 4.252978530D-07 -3.314906300D-11 1.025059866D-15 0.000000000D+00 1.230406671D+05-2.076923086D+02 C4H5O 2-Ethylketene Radical CH3CH*CH=C=O HF298=16.133 kcal Elke Goos G3B3 3 T05/08 C 4.00H 5.00O 1.00 0.00 0.00 0 69.0819000 67500.472 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 -1.261411657D+03 9.314755980D+01 5.803105210D-01 8.467871400D-02-3.683573370D-04 8.931630530D-07-7.750077490D-10 0.000000000D+00 5.502986250D+03 2.297095955D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 -2.337943143D+05 3.787808700D+03-1.771760082D+01 8.516224710D-02-9.291373670D-05 5.648057300D-08-1.442186512D-11 0.000000000D+00-1.203377471D+04 1.318070857D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19377.054 4.810844430D+06-1.996633169D+04 3.826554090D+01-3.499727070D-03 5.831264900D-07 -5.172143670D-11 1.900299852D-15 0.000000000D+00 1.255291975D+05-2.189908786D+02 C4H5O2 E-Crotonic acid radical CH3CH=CHC(O)O* HF298=-29.493+/-2 kcal Burcat 3 T12/11 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -123398.712 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19847.665 3.645633870D+03-1.617158104D+02 4.848327350D+00 7.348485900D-02-5.529631860D-04 2.144206043D-06-2.930977361D-09 0.000000000D+00-1.660205465D+04 4.387409160D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19847.665 -2.987353087D+05 5.340978620D+03-3.017584239D+01 1.261476938D-01-1.448556344D-04 8.921739680D-08-2.268905329D-11 0.000000000D+00-4.176982540D+04 1.993122227D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 19847.665 4.442462050D+06-2.023064305D+04 4.158865920D+01-3.689092950D-03 6.305520300D-07 -5.728677420D-11 2.153390533D-15 0.000000000D+00 1.020528024D+05-2.384412952D+02 C4H5O2 *CH=CHC(O)OCH3 Methyl Acrylate Radical HF298=-13.397 kcal REF=Elke Goos 3 T03/08 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -56053.048 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 3.755270950D+02 3.611947680D+01-2.575344640D-01 1.218589445D-01-7.477587560D-04 2.571755824D-06-3.325330420D-09 0.000000000D+00-9.203244450D+03 2.459060207D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 -1.744963773D+05 3.279612600D+03-1.846675860D+01 1.011719560D-01-1.180314197D-04 7.456037140D-08-1.944042262D-11 0.000000000D+00-2.409904699D+04 1.319801002D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 20219.003 4.091707430D+06-1.839442258D+04 3.946455600D+01-2.622754778D-03 3.898243500D-07 -3.109683549D-11 1.028882215D-15 0.000000000D+00 9.913795730D+04-2.231486289D+02 C4H5O2 C2H=C*C(O)OCH3 2-Methyl Acrylate Radical HF298=-13.695 kcal Elke Goos 3 T03/08 C 4.00H 5.00O 2.00 0.00 0.00 0 85.0813000 -57299.880 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 8.127601750D+02 2.046217052D+01-3.263681940D-01 1.375586856D-01-8.594566960D-04 2.985261933D-06-3.994683800D-09 0.000000000D+00-9.462595130D+03 2.541056597D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 -1.127246171D+05 1.950126480D+03-7.623180030D+00 6.834382630D-02-7.211114470D-05 4.301009880D-08-1.087804900D-11 0.000000000D+00-1.858824735D+04 7.664903860D+01 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21672.400 4.851568920D+06-2.031510709D+04 4.122621540D+01-3.781057580D-03 6.553595830D-07 -6.031540060D-11 2.289512836D-15 0.000000000D+00 1.117279118D+05-2.331953654D+02 C4H6 Dimethyl Acetylene Yost Osborne Garner JACS 63,(1942),492 HF298=34.97 kcal 3 A 1/05 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 146314.480 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 -4.435691500D+03 3.515986740D+02-6.179710480D+00 1.438751109D-01-7.301693630D-04 1.976014431D-06-2.019841853D-09 0.000000000D+00 1.452598807D+04 4.756308110D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 -2.598609538D+05 4.388118600D+03-2.339526063D+01 9.644718960D-02-1.054750955D-04 6.497843010D-08-1.691457360D-11 0.000000000D+00-4.775857740D+03 1.570529373D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 16544.445 5.198941590D+06-2.237619275D+04 4.048199320D+01-4.263666710D-03 8.060302360D-07 -8.157539610D-11 3.417321050D-15 0.000000000D+00 1.494967934D+05-2.432029460D+02 C4H6 1,3-butadiene Burcat G3B3 calc HF298=26.49 kcal 3 T05/04 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 110834.160 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 -2.179339454D+03 1.107884956D+02 1.999241569D+00 2.964992773D-02-6.306995300D-05 9.640744240D-08 1.403338683D-10 0.000000000D+00 1.108698195D+04 1.711329742D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 -2.428643465D+05 4.555053620D+03-2.830755323D+01 1.169784096D-01-1.392211966D-04 8.957588700D-08-2.366602763D-11 0.000000000D+00-9.132482260D+03 1.810422236D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15334.917 5.008466620D+06-2.098021125D+04 3.828384500D+01-3.115938116D-03 5.221897620D-07 -4.853884770D-11 1.895124239D-15 0.000000000D+00 1.370573782D+05-2.276839761D+02 C4H6 1,2-butadiene Burcat G3B3 calc HF298=38.55 kcal 3 T07/04 C 4.00H 6.00 0.00 0.00 0.00 0 54.0904400 161314.120 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 -1.810619113D+03 1.846873746D+02-2.560478229D+00 9.537461590D-02-4.880965980D-04 1.527111385D-06-1.791650472D-09 0.000000000D+00 1.700699283D+04 3.350293530D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 -1.563138124D+05 3.117272588D+03-2.019598042D+01 9.991507040D-02-1.213984445D-04 8.056115070D-08-2.193747779D-11 0.000000000D+00 3.620497760D+03 1.345805871D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 15496.311 5.066874010D+06-2.098209489D+04 3.862218910D+01-3.320029200D-03 5.683385360D-07 -5.196448190D-11 1.964188116D-15 0.000000000D+00 1.432253948D+05-2.295708214D+02 C4H6Cl2 3,4-DichloroButen-1 H2C=CH-CHCl-CH2CL HF298=-12.804 kcal Burcat G3B3 3 A 1/05 C 4.00H 6.00CL 2.00 0.00 0.00 0 124.9958400 -53571.936 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 -3.072395753D+03 2.315880334D+02-3.111046185D+00 1.347721988D-01-7.117508660D-04 2.241261284D-06-2.631371574D-09 0.000000000D+00-9.734354530D+03 4.097069410D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 -2.639162740D+05 5.230885330D+03-3.455709210D+01 1.629391899D-01-2.124239174D-04 1.432776408D-07-3.884071840D-11 0.000000000D+00-3.245883530D+04 2.182554368D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21348.826 3.808489460D+06-1.760422764D+04 4.105596380D+01-2.135054287D-03 2.481489703D-07 -1.121362327D-11-3.498690670D-17 0.000000000D+00 9.344039700D+04-2.280689679D+02 C4H6Cl2 1,4-DichloroButen-1 ClHC=CH-CH2-CH2Cl HF298=-12.400 kcal Burcat G3B3 3 A 1/05 C 4.00H 6.00CL 2.00 0.00 0.00 0 124.9958400 -51881.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 -2.731458199D+03 1.826275761D+02-5.536635310D-01 9.713744320D-02-4.490578170D-04 1.316324281D-06-1.356204472D-09 0.000000000D+00-9.428791960D+03 3.226132900D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 -2.870432047D+05 5.584341480D+03-3.610437220D+01 1.643709574D-01-2.117232530D-04 1.414324019D-07-3.809044500D-11 0.000000000D+00-3.395216850D+04 2.284873441D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 21504.645 3.576638810D+06-1.744809173D+04 4.144375560D+01-2.829258531D-03 4.813699160D-07 -4.343787240D-11 1.610997119D-15 0.000000000D+00 9.208158020D+04-2.295632337D+02 C4H6O Ethyl Ketene H3CCH2CH=C=O HF298=-21.105 kcal Elke Goos DLR G3B3 calc 3 T05/08 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -88303.320 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 -2.679313531D+03 1.944841294D+02-1.584350308D+00 8.439131490D-02-3.593012400D-04 1.072895744D-06-1.234752845D-09 0.000000000D+00-1.338015231D+04 3.233754000D+01 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 -2.027132902D+05 3.783275670D+03-2.358654549D+01 1.155834989D-01-1.411808802D-04 9.293015440D-08-2.502758364D-11 0.000000000D+00-2.988537386D+04 1.558841933D+02 1000.000 6000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 17824.129 5.278702310D+06-2.214899616D+04 4.252813810D+01-3.978746960D-03 6.791223380D-07 -6.128882640D-11 2.275655861D-15 0.000000000D+00 1.193514901D+05-2.506394977D+02 C4H6O 2,5-dihydrofuran cy HF298=-15.275+/-2 kcal REF=Burcat G3B3 3 T09/10 C 4.00H 6.00O 1.00 0.00 0.00 0 70.0898400 -63910.600 50.000 200.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 -4.295059780D+02 1.089051995D+01 3.535151910D+00 2.415166998D-02-1.852745983D-04 8.635870370D-07-1.038932269D-09 0.000000000D+00-9.449903580D+03 9.469351240D+00 200.000 1000.000 7 -2.0 -1.0 0.0 1.0 2.0 3.0 4.0 0.0 14282.255 -3.299288030D+05 6.642260090D+03-4.576249880D+01 1.720130704D-01-2.095867850D-04 1.352487634D-07-3.568298210D-11 0.000000000D+00-3.903823860D+04 2.721569561D+02 1000.000 6000.000 7 -2.0 -1.0