PM7 Accuracy

2-propenoic acid   1068 2-Propenoic acid

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    #  Species Formula
  1058 Acetic acidC2H4O2
  1059 Methyl formate (Geo)C2H4O2
  1060 Methyl formateC2H4O2
  1061 Dimethyl peroxideC2H6O2
  1062 Ethylene glycolC2H6O2
  1063 H2O - CH3OCH3 (Geo)C2H8O2
  1064 DimethoxyboraneH7BC2O2
  1065 Carbon suboxide (Geo)C3O2
  1066 Carbon suboxideC3O2
  1067 2-Oxo-propanalC3H4O2
  1068 2-Propenoic acid C3H4O2
  1069 beta-PropiolactoneC3H4O2
  1070 1,3-DioxalaneC3H6O2
  1071 Ethyl formateC3H6O2
  1072 Methyl acetateC3H6O2
  1073 Propionic acidC3H6O2
  1074 1,3-PropanediolC3H8O2
  1075 2-MethoxyethanolC3H8O2
  1076 DimethoxymethaneC3H8O2
  1077 Propylene glycolC3H8O2
  1078 2-Butenoic acidC4H6O2


DHf: -79.0 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
2-Propenoic acid
 H=-79.0 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20506114  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.46905059  1  128.9487811  1    0.0000000  0     2     1     0
  C     1.33338474  1  120.3305123  1   -0.0129638  1     3     2     1
  O     1.36090922  1  120.3342983  1  179.9987671  1     2     1     3
  H     1.09148719  1  115.8035325  1 -179.9987453  1     3     2     4
  H     1.08628349  1  123.3130622  1    0.0012617  1     4     3     2
  H     1.08236327  1  123.4211383  1  179.9999845  1     4     3     7
  H     0.98897348  1  113.3601248  1    0.0005778  1     5     2     1