Accuracy

2,2,4-trimethyl-3-pentanone    835 2,2,4-Trimethyl-3-pentanone

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    #  Species Formula
   825 Bicyclo[3.2.1]octan-3-oneC8H12O
   826 Bicyclo[3.2.1]octan-8-oneC8H12O
   827 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   828 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   829 3-Oxabicyclo[3,2,2]nonaneC8H14O
   830 6-Methyl-5-hepten-2-oneC8H14O
   831 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   832 Bicyclo(2.2.2)octan-2-olC8H14O
   833 cis-1,2-EpoxycyclooctaneC8H14O
   834 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanone C8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-OctanoneC8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O
   845 Di-sec-butyl etherC8H18O


ΔHf: -80.9 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PM7
2,2,4-Trimethyl-3-pentanone
 H=-80.86 HR=NIST
  O    -0.00447636 +1  -0.00987522 +1  -0.12650272 +1
  C     1.12529307 +1   0.05531643 +1  -0.53924517 +1
  C     1.72186596 +1   1.39564915 +1  -0.98063023 +1
  C     2.08950134 +1   1.30395030 +1  -2.46575245 +1
  C     2.95822864 +1   1.69368344 +1  -0.12579156 +1
  C     0.67528927 +1   2.49621228 +1  -0.77431569 +1
  C     1.98812613 +1  -1.19651456 +1  -0.63266427 +1
  C     2.14558067 +1  -1.77287098 +1   0.77593786 +1
  C     1.29109143 +1  -2.19000006 +1  -1.56410571 +1
  H     2.84762529 +1   0.53836558 +1  -2.65923206 +1
  H     1.21230095 +1   1.06731965 +1  -3.08008942 +1
  H     2.49107922 +1   2.25764929 +1  -2.82862933 +1
  H     3.74432843 +1   0.94337547 +1  -0.25829726 +1
  H     2.70667376 +1   1.72909111 +1   0.94115373 +1
  H     3.39075128 +1   2.66673388 +1  -0.38873799 +1
  H    -0.23562727 +1   2.29111724 +1  -1.35196683 +1
  H     0.36439709 +1   2.55738492 +1   0.27692932 +1
  H     1.05525614 +1   3.47686569 +1  -1.07413264 +1
  H     2.99601713 +1  -0.95532018 +1  -1.04385869 +1
  H     2.63789454 +1  -1.06306063 +1   1.44987187 +1
  H     1.16713137 +1  -2.01590956 +1   1.21472541 +1
  H     2.74107412 +1  -2.69228482 +1   0.76522889 +1
  H     0.28746060 +1  -2.44307729 +1  -1.19276009 +1
  H     1.17125141 +1  -1.78164471 +1  -2.57360859 +1
  H     1.86006180 +1  -3.12246689 +1  -1.64508702 +1