Accuracy

diacetyl    915 Diacetyl

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    #  Species Formula
   905 Ethyl formateC3H6O2
   906 Methyl acetateC3H6O2
   907 1,3-DioxalaneC3H6O2
   908 Propionic acidC3H6O2
   909 2-MethoxyethanolC3H8O2
   910 DimethoxymethaneC3H8O2
   911 1,3-PropanediolC3H8O2
   912 Propylene glycolC3H8O2
   913 2-Butenoic acidC4H6O2
   914 2-Methyl-2-propenic acidC4H6O2
   915 Diacetyl C4H6O2
   916 gamma ButyrolactoneC4H6O2
   917 Methyl 2-propenoateC4H6O2
   918 1,1 Dimethoxy etheneC4H8O2
   919 Ethyl acetateC4H8O2
   920 1,3 DioxanC4H8O2
   921 1,4-DioxaneC4H8O2
   922 Diethyl peroxideC4H10O2
   923 1,2-DimethoxyethaneC4H10O2
   924 Dimethyl acetalC4H10O2
   925 1,4 ButandiolC4H10O2


ΔHf: -78.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
  

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