PM7 Accuracy

2-nonanone    865 2-Nonanone

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    #  Species Formula
   855 2(-1-Methylethyl)-phenolC9H12O
   856 2,4,6-Trimethyl phenolC9H12O
   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-Nonanone C9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-NonanoneC9H18O
   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


DHf: -81.4 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
2-Nonanone
 H=-81.45 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     4.26138343  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.53412006  1  116.3145911  1    0.0000000  0     2     1     0
  C     1.53418104  1  110.6351647  1  178.0663685  1     3     2     1
  C     1.53501880  1  110.6676238  1 -179.8805044  1     4     3     2
  C     1.52916632  1  110.8165371  1 -179.9755689  1     5     4     3
  C     1.53282994  1  110.4593260  1    2.0340102  1     2     3     1
  C     1.53203852  1  110.8161061  1 -179.8848649  1     7     2     3
  C     1.20467741  1   62.8566870  1  174.6412637  1     1     2     3
  C     1.50281353  1  121.3007970  1 -176.5833535  1     9     1     2
  H     1.10604787  1  110.0991433  1  121.7151326  1     3     2     4
  H     1.10608352  1  110.0851673  1  116.4790957  1     3     2    11
  H     1.10546294  1  110.1759440  1  121.6910941  1     4     3     5
  H     1.10537654  1  110.1633104  1  116.5554650  1     4     3    13
  H     1.10623537  1  110.0528236  1  121.7472032  1     5     4     6
  H     1.10622628  1  110.0554172  1  116.4315484  1     5     4    15
  H     1.09559193  1  111.4264950  1  -59.9449254  1     6     5     4
  H     1.09557494  1  111.4156019  1  120.0879569  1     6     5    17
  H     1.09544340  1  111.2848363  1  119.9505738  1     6     5    18
  H     1.10573216  1  105.4890985  1  -63.2223215  1     2     1     9
  H     1.10744045  1  110.5476956  1 -122.0722747  1     7     2     8
  H     1.10763892  1  110.3447307  1  -57.5787605  1     8     7     2
  H     1.10894206  1  110.1498984  1  116.3229495  1     8     7    22
  H     1.09945100  1  110.2965919  1   89.8103808  1    10     9     1
  H     1.09457095  1  113.0154102  1  120.8620158  1    10     9    24
  H     1.10055278  1  111.0074822  1  121.3796602  1    10     9    25
  H     1.10564584  1  108.5098459  1  113.3116136  1     2     1    20
  H     1.10834081  1  110.5939093  1 -115.9027355  1     7     2    21