PM7 Accuracy

propylene glycol   1077 Propylene glycol

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    #  Species Formula
  1067 2-Oxo-propanalC3H4O2
  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 glycol C3H8O2
  1078 2-Butenoic acidC4H6O2
  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


DHf: -102.7 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
Propylene glycol
 H=-102.7 HR=NIST
  C    -0.00176179  1   0.02477421  1  -0.03987115  1
  C     1.51988678  1   0.03680680  1   0.04475276  1
  C     2.09127582  1   1.46984109  1   0.00823270  1
  O     1.93286132  1   2.07368260  1   1.27352952  1
  O     1.95187176  1  -0.63973466  1  -1.12490617  1
  H    -0.37682048  1  -1.00719613  1  -0.09355854  1
  H    -0.35528942  1   0.52948799  1  -0.94899794  1
  H    -0.46017124  1   0.50634757  1   0.82865007  1
  H     1.88442961  1  -0.50944218  1   0.94275457  1
  H     1.62250165  1   2.08820634  1  -0.77415056  1
  H     3.18670893  1   1.47137247  1  -0.13797344  1
  H     0.98726632  1   2.24199267  1   1.45889517  1
  H     2.89606665  1  -0.87575882  1  -1.06446741  1