PM7 Accuracy

trans glyoxal   1055 trans Glyoxal

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
  1045 Dihydroxyborane(1)H3BO2
  1046 LiBO2LiBO2
  1047 O-B-B-OB2O2
  1048 O-B-B-O (Geo)B2O2
  1049 Carbon dioxideCO2
  1050 Carbon dioxide (Geo)CO2
  1051 Formate, anionHCO2
  1052 Formic acidCH2O2
  1053 Formic acid (Geo)CH2O2
  1054 trans Glyoxal (Geo)C2H2O2
  1055 trans Glyoxal C2H2O2
  1056 Acetate, anionC2H3O2
  1057 Acetic acidC2H4O2
  1058 Acetic acidC2H4O2
  1059 Methyl formate (Geo)C2H4O2
  1060 Methyl formateC2H4O2
  1061 Dimethyl peroxideC2H6O2
  1062 Ethylene glycolC2H6O2
  1063 H2O - CH3OCH3 (Geo)C2H8O2
  1064 DimethoxyboraneH7BC2O2
  1065 Carbon suboxide (Geo)C3O2


DHf: -50.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
I.P.: 10.6 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 SYMMETRY PM7
trans Glyoxal
 I=10.59 IR=LLNBS82 H=-50.7 HR=C&P1970 S=65.13 CP=14.48
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20275551  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.52699343  1  119.3771152  1    0.0000000  0     2     1     0
  O     1.20275551  0  119.3771152  0  180.0000000  0     3     2     1
  H     1.09436916  1  117.4770081  1  180.0000000  0     3     2     4
  H     1.09436916  0  117.4770081  0  180.0000000  0     2     3     5
 
   2  1    4
   3  2    4
   5  1    6
   5  2    6