PM7 Accuracy

1,3-propanediol   1074 1,3-Propanediol

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    #  Species Formula
  1064 DimethoxyboraneH7BC2O2
  1065 Carbon suboxide (Geo)C3O2
  1066 Carbon suboxideC3O2
  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-Propanediol C3H8O2
  1075 2-MethoxyethanolC3H8O2
  1076 DimethoxymethaneC3H8O2
  1077 Propylene glycolC3H8O2
  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


DHf: -97.6 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
1,3-Propanediol
 H=-97.61 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.42063333  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52816953  1  104.5334992  1    0.0000000  0     2     1     0
  C     1.52750131  1  110.8269527  1 -179.9648591  1     3     2     1
  O     1.42084780  1  104.3770567  1 -179.9343128  1     4     3     2
  H     0.97573034  1  110.2644500  1 -179.9899737  1     1     2     3
  H     1.10438564  1  108.8835669  1   59.9636003  1     2     1     6
  H     1.10438059  1  108.8935308  1  -59.9315042  1     2     1     6
  H     1.10976783  1  110.3226881  1   57.3732291  1     3     2     1
  H     1.10974322  1  110.3115844  1  -57.3469332  1     3     2     1
  H     1.10437577  1  112.2864259  1   62.2326946  1     4     3     2
  H     1.10438629  1  112.2976584  1  -62.0926032  1     4     3     2
  H     0.97578022  1  110.2724160  1 -179.9712068  1     5     4     3