Accuracy

2-butenoic acid   1074 2-Butenoic acid

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    #  Species Formula
  1064 2-Propenoic acidC3H4O2
  1065 beta-PropiolactoneC3H4O2
  1066 1,3-DioxalaneC3H6O2
  1067 Ethyl formateC3H6O2
  1068 Methyl acetateC3H6O2
  1069 Propionic acidC3H6O2
  1070 1,3-PropanediolC3H8O2
  1071 2-MethoxyethanolC3H8O2
  1072 DimethoxymethaneC3H8O2
  1073 Propylene glycolC3H8O2
  1074 2-Butenoic acid C4H6O2
  1075 2-Methyl-2-propenic acidC4H6O2
  1076 DiacetylC4H6O2
  1077 gamma ButyrolactoneC4H6O2
  1078 Methyl 2-propenoateC4H6O2
  1079 1,1 Dimethoxy etheneC4H8O2
  1080 1,3 DioxanC4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 ButandiolC4H10O2


ΔHf: -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