PM7 Accuracy

2,4,6-trimethyl phenol    856 2,4,6-Trimethyl phenol

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    #  Species Formula
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O
   853 3,4-Dihydro-2H-1-benzopyranC9H10O
   854 Benzyl methyl ketoneC9H10O
   855 2(-1-Methylethyl)-phenolC9H12O
   856 2,4,6-Trimethyl phenol C9H12O
   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


DHf: -42.3 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
2,4,6-Trimethyl phenol
 H=-42.29 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.38884755  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.40063335  1  120.5665564  1    0.0000000  0     2     1     0
  C     1.39191357  1  120.0297077  1   -0.0068670  1     3     2     1
  C     1.39848102  1  120.7624337  1   -0.0087312  1     4     3     2
  C     1.39514158  1  118.1572023  1    0.0189795  1     5     4     3
  O     1.36310212  1  123.4583946  1 -179.9635527  1     6     5     4
  C     1.49182709  1  119.3421162  1 -179.9698219  1     3     2     4
  C     1.48690249  1  122.1924621  1 -179.9668513  1     1     2     3
  C     1.48962990  1  119.5913691  1 -179.9633518  1     5     4     6
  H     1.09994636  1  111.1843127  1   60.1065167  1     8     3     2
  H     1.08791705  1  119.8206689  1  179.9651480  1     2     1     3
  H     1.09990980  1  111.2174305  1 -119.5204438  1     8     3    11
  H     1.08800348  1  119.9727605  1 -179.9844161  1     4     3     5
  H     0.98939012  1  111.6313740  1   -0.1080578  1     7     6     5
  H     1.09762958  1  112.7514821  1 -120.2506467  1     8     3    13
  H     1.10235646  1  110.8922682  1 -120.6062677  1     9     1     2
  H     1.10235429  1  110.9178081  1 -117.7169152  1     9     1    17
  H     1.09625878  1  113.0408070  1 -121.1604297  1     9     1    18
  H     1.10154751  1  111.0622322  1   60.1780975  1    10     5     4
  H     1.10163324  1  111.0761977  1 -119.1390377  1    10     5    20
  H     1.09824747  1  113.6949720  1 -120.3380579  1    10     5    21