Accuracy

1,3-propanediol    911 1,3-Propanediol

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    #  Species Formula
   901 Carbon suboxideC3O2
   902 2-Oxo-propanalC3H4O2
   903 2-Propenoic acidC3H4O2
   904 beta-PropiolactoneC3H4O2
   905 Ethyl formateC3H6O2
   906 Methyl acetateC3H6O2
   907 1,3-DioxalaneC3H6O2
   908 Propionic acidC3H6O2
   909 2-MethoxyethanolC3H8O2
   910 DimethoxymethaneC3H8O2
   911 1,3-Propanediol C3H8O2
   912 Propylene glycolC3H8O2
   913 2-Butenoic acidC4H6O2
   914 2-Methyl-2-propenic acidC4H6O2
   915 DiacetylC4H6O2
   916 gamma ButyrolactoneC4H6O2
   917 Methyl 2-propenoateC4H6O2
   918 1,1 Dimethoxy etheneC4H8O2
   919 Ethyl acetateC4H8O2
   920 1,3 DioxanC4H8O2
   921 1,4-DioxaneC4H8O2


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.
  

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