Accuracy

diacetyl   1076 Diacetyl

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    #  Species Formula
  1066 1,3-DioxalaneC3H6O2
  1067 Ethyl formateC3H6O2
  1068 Methyl acetateC3H6O2
  1069 Propionic acidC3H6O2
  1070 1,3-PropanediolC3H8O2
  1071 2-MethoxyethanolC3H8O2
  1072 DimethoxymethaneC3H8O2
  1073 Propylene glycolC3H8O2
  1074 2-Butenoic acidC4H6O2
  1075 2-Methyl-2-propenic acidC4H6O2
  1076 Diacetyl C4H6O2
  1077 gamma ButyrolactoneC4H6O2
  1078 Methyl 2-propenoateC4H6O2
  1079 1,1 Dimethoxy etheneC4H8O2
  1080 1,3 DioxanC4H8O2
  1081 1,4-DioxaneC4H8O2
  1082 Ethyl acetateC4H8O2
  1083 1,2-DimethoxyethaneC4H10O2
  1084 1,4 ButandiolC4H10O2
  1085 Diethyl peroxideC4H10O2
  1086 Dimethyl acetalC4H10O2


ΔHf: -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