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

ethylene glycol   1060 Ethylene glycol

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  1050 Formate, anionHCO2
  1051 Formic acidCH2O2
  1052 Formic acid (Geo)CH2O2
  1053 trans Glyoxal (Geo)C2H2O2
  1054 trans GlyoxalC2H2O2
  1055 Acetate, anionC2H3O2
  1056 Acetic acidC2H4O2
  1057 Methyl formate (Geo)C2H4O2
  1058 Methyl formateC2H4O2
  1059 Dimethyl peroxideC2H6O2
  1060 Ethylene glycol C2H6O2
  1061 H2O - CH3OCH3 (Geo)C2H8O2
  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


ΔHf: -93.9 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Ethylene glycol
 H=-93.9 HR=C&P1970 S=72.61 CP=19.77
  C    -0.00171785 +1   0.03913429 +1   0.01984447 +1
  C     1.45478810 +1   0.33125405 +1  -0.39556953 +1
  H     1.54993308 +1   1.25580799 +1  -0.99467689 +1
  H     2.12873140 +1   0.39667257 +1   0.47636748 +1
  O     1.93607523 +1  -0.66215862 +1  -1.27246901 +1
  H    -0.67829019 +1   0.87693495 +1  -0.22331596 +1
  O    -0.47706074 +1  -1.13087118 +1  -0.60684262 +1
  H    -0.09758176 +1  -0.20014693 +1   1.09483094 +1
  H    -0.35598743 +1  -1.06750652 +1  -1.58183210 +1
  H     1.81324715 +1  -1.55471665 +1  -0.87602445 +1