PM7 Accuracy

5-nonanone    867 5-Nonanone

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    #  Species Formula
   857 3(-1-Methylethyl)-phenolC9H12O
   858 4-(-1-Methylethyl)-phenolC9H12O
   859 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O
   864 2,6-Dimethyl-4-heptanoneC9H18O
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-Nonanone C9H18O
   868 Di-tert-butyl ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl etherC9H20O
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-oneC10H10O
   873 2-AdamantoneC10H14O
   874 2-Isopropyl-4-methylphenolC10H14O
   875 2-Isopropyl-5-methylphenolC10H14O
   876 2-Isopropyl-6-methylphenolC10H14O
   877 2-Methyl-5-isopropylphenolC10H14O


DHf: -82.4 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
5-Nonanone
 H=-82.44 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20430285  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.50998664  1  122.0981536  1    0.0000000  0     2     1     0
  C     1.53128165  1  110.8844367  1   -0.1659535  1     3     2     1
  C     1.53304296  1  111.0642592  1  179.9423321  1     4     3     2
  C     1.52860088  1  110.6178050  1  179.9826171  1     5     4     3
  C     1.51002497  1  122.0895217  1 -179.9633315  1     2     1     3
  C     1.53124979  1  110.8969039  1   -0.1783349  1     7     2     1
  C     1.53301457  1  111.0665809  1 -179.8851358  1     8     7     2
  C     1.52858092  1  110.6241290  1 -179.9078780  1     9     8     7
  H     1.10798831  1  109.8050599  1  122.1385694  1     3     2     4
  H     1.10812026  1  109.7798192  1  115.8141178  1     3     2    11
  H     1.10808934  1  109.9411637  1  122.5850072  1     4     3     5
  H     1.10819627  1  109.9410371  1  114.8832842  1     4     3    13
  H     1.10614544  1  110.1456065  1  121.8105465  1     5     4     6
  H     1.10623551  1  110.1367309  1  116.4680291  1     5     4    15
  H     1.09604243  1  111.4375549  1  -60.1264555  1     6     5     4
  H     1.09606921  1  111.4465743  1  119.9944286  1     6     5    17
  H     1.09534695  1  111.3017832  1  120.0018061  1     6     5    18
  H     1.10798844  1  109.7937553  1  122.1212820  1     7     2     8
  H     1.10811545  1  109.7919114  1  115.8158413  1     7     2    20
  H     1.10811980  1  109.9488359  1  122.5982268  1     8     7     9
  H     1.10818942  1  109.9294018  1  114.8774230  1     8     7    22
  H     1.10615408  1  110.1460751  1 -121.8044156  1     9     8    10
  H     1.10623619  1  110.1342030  1 -116.4616425  1     9     8    24
  H     1.09606935  1  111.4462877  1  -59.9191227  1    10     9     8
  H     1.09604853  1  111.4368259  1  119.9919167  1    10     9    26
  H     1.09532578  1  111.3106538  1  119.9937442  1    10     9    27