Accuracy

2,6-dimethyl-4-heptanone    861 2,6-Dimethyl-4-heptanone

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    #  Species Formula
   851 Benzyl methyl ketoneC9H10O
   852 2(-1-Methylethyl)-phenolC9H12O
   853 2,4,6-Trimethyl phenolC9H12O
   854 3(-1-Methylethyl)-phenolC9H12O
   855 4-(-1-Methylethyl)-phenolC9H12O
   856 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   857 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   858 cis Octahydro-2H-inden-2-oneC9H14O
   859 trans Octahydro-2H-inden-2-oneC9H14O
   860 CyclononanoneC9H16O
   861 2,6-Dimethyl-4-heptanone C9H18O
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O


ΔHf: -85.5 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
2,6-Dimethyl-4-heptanone
 H=-85.49 HR=NIST
  C     0.29515217 +1   0.44866613 +1  -0.22211635 +1
  C     1.28418460 +1  -0.24162687 +1   0.72333096 +1
  C     2.07099107 +1   0.80191217 +1   1.53890423 +1
  C     1.13812000 +1   1.55053367 +1   2.45895416 +1
  C     1.11716609 +1   3.05677801 +1   2.36022420 +1
  C     1.44078421 +1   3.68010347 +1   3.73126996 +1
  C     2.88116278 +1   3.35523646 +1   4.14140039 +1
  C     1.23791135 +1   5.19810075 +1   3.66979470 +1
  C     2.26050589 +1  -1.11367390 +1  -0.07314874 +1
  O     0.43495678 +1   0.96600059 +1   3.24545797 +1
  H     0.79969229 +1   1.13476998 +1  -0.90946531 +1
  H    -0.45363026 +1   1.02256494 +1   0.33590287 +1
  H    -0.24585852 +1  -0.28550108 +1  -0.82981352 +1
  H     0.71275172 +1  -0.88910664 +1   1.43637188 +1
  H     2.84124604 +1   0.29153246 +1   2.15410799 +1
  H     2.62395063 +1   1.47838940 +1   0.86439873 +1
  H     1.81589877 +1   3.43495977 +1   1.59400808 +1
  H     0.10600976 +1   3.37569398 +1   2.03247776 +1
  H     0.74012449 +1   3.24799683 +1   4.49075238 +1
  H     3.02692324 +1   2.27527555 +1   4.25868402 +1
  H     3.60433094 +1   3.71453349 +1   3.40245191 +1
  H     3.13285442 +1   3.82143377 +1   5.10073606 +1
  H     1.89019995 +1   5.66394608 +1   2.92411678 +1
  H     0.20395679 +1   5.45488292 +1   3.41616237 +1
  H     1.46216388 +1   5.66377254 +1   4.63609901 +1
  H     2.86140832 +1  -0.51737283 +1  -0.76813186 +1
  H     2.95067352 +1  -1.64893146 +1   0.58777529 +1
  H     1.72517398 +1  -1.86490345 +1  -0.66432357 +1