PM7 Accuracy

2-butenoic acid   1078 2-Butenoic acid

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    #  Species Formula
  1068 2-Propenoic acidC3H4O2
  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 acid C4H6O2
  1079 2-Methyl-2-propenic acidC4H6O2
  1080 DiacetylC4H6O2
  1081 gamma ButyrolactoneC4H6O2
  1082 Methyl 2-propenoateC4H6O2
  1083 1,1 Dimethoxy etheneC4H8O2
  1084 1,3 DioxanC4H8O2
  1085 1,4-DioxaneC4H8O2
  1086 Ethyl acetateC4H8O2
  1087 1,2-DimethoxyethaneC4H10O2
  1088 1,4 ButandiolC4H10O2


DHf: -88.1 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-Butenoic acid
 H=-88.07 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.48418584  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.34057793  1  122.6500610  1    0.0000000  0     2     1     0
  C     1.46114269  1  120.1232097  1  179.9849564  1     3     2     1
  O     1.20656483  1  128.9248526  1    0.0141147  1     4     3     2
  O     1.36175682  1  110.9637660  1  179.9928637  1     4     3     5
  H     1.10218619  1  111.6029109  1  -59.4923834  1     1     2     3
  H     1.10215827  1  111.5994259  1  118.9837668  1     1     2     7
  H     1.09876074  1  112.7978778  1  120.5067412  1     1     2     8
  H     1.09640713  1  116.0504468  1 -179.9989506  1     2     1     3
  H     1.08930453  1  123.5963801  1  179.9968944  1     3     2     4
  H     0.98854380  1  113.1885016  1 -179.9978436  1     6     4     3