PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

1,3-propanediol   1072 1,3-Propanediol

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1062 DimethoxyboraneH7BC2O2
  1063 Carbon suboxide (Geo)C3O2
  1064 Carbon suboxideC3O2
  1065 2-Oxo-propanalC3H4O2
  1066 2-Propenoic acidC3H4O2
  1067 beta-PropiolactoneC3H4O2
  1068 1,3-DioxalaneC3H6O2
  1069 Ethyl formateC3H6O2
  1070 Methyl acetateC3H6O2
  1071 Propionic acidC3H6O2
  1072 1,3-Propanediol C3H8O2
  1073 2-MethoxyethanolC3H8O2
  1074 DimethoxymethaneC3H8O2
  1075 Propylene glycolC3H8O2
  1076 2-Butenoic acidC4H6O2
  1077 2-Methyl-2-propenic acidC4H6O2
  1078 DiacetylC4H6O2
  1079 gamma ButyrolactoneC4H6O2
  1080 Methyl 2-propenoateC4H6O2
  1081 1,1 Dimethoxy etheneC4H8O2
  1082 1,3 DioxanC4H8O2


ΔHf: -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