PM7 Accuracy

diacetyl   1080 Diacetyl

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    #  Species Formula
  1070 1,3-DioxalaneC3H6O2
  1071 Ethyl formateC3H6O2
  1072 Methyl acetateC3H6O2
  1073 Propionic acidC3H6O2
  1074 1,3-PropanediolC3H8O2
  1075 2-MethoxyethanolC3H8O2
  1076 DimethoxymethaneC3H8O2
  1077 Propylene glycolC3H8O2
  1078 2-Butenoic acidC4H6O2
  1079 2-Methyl-2-propenic acidC4H6O2
  1080 Diacetyl C4H6O2
  1081 gamma ButyrolactoneC4H6O2
  1082 Methyl 2-propenoateC4H6O2
  1083 1,1 Dimethoxy etheneC4H8O2
  1084 1,3 DioxanC4H8O2
  1085 1,4-DioxaneC4H8O2
  1086 Ethyl acetateC4H8O2
  1087 1,2-DimethoxyethaneC4H10O2
  1088 1,4 ButandiolC4H10O2
  1089 Diethyl peroxideC4H10O2
  1090 Dimethyl acetalC4H10O2


DHf: -78.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  
 PM7
Diacetyl
 H=-78.2 HR=C&P1970
  C    -0.06550979  1  -0.06258589  1  -0.14601823  1
  C     1.42012781  1   0.00383326  1  -0.07193579  1
  C     2.00775623  1   1.41534572  1  -0.06951987  1
  C     2.68563601  1   1.82213233  1   1.19215182  1
  H     3.02123676  1   2.87022600  1   1.15542303  1
  H     3.57928677  1   1.19908624  1   1.37187917  1
  H     2.03517539  1   1.71340542  1   2.07032428  1
  O     2.14153835  1  -0.95525266  1  -0.01375188  1
  O     1.90091300  1   2.11478822  1  -1.04068003  1
  H    -0.54681786  1   0.47055977  1   0.68515312  1
  H    -0.43347135  1   0.39637124  1  -1.07948380  1
  H    -0.42616426  1  -1.10324259  1  -0.12779281  1