PM7 Accuracy

benzyl methyl ketone    854 Benzyl methyl ketone

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    #  Species Formula
   844 1-OctanolC8H18O
   845 1-Tert-butoxybutaneC8H18O
   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 ketone C9H10O
   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


DHf: -22.6 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
Benzyl methyl ketone
 H=-22.62 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20457219  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.51754722  1  120.2526570  1    0.0000000  0     2     1     0
  C     1.49353231  1  111.9131281  1 -137.4270354  1     3     2     1
  C     1.39614497  1  120.4825656  1 -109.2103348  1     4     3     2
  C     1.39359948  1  119.9792814  1 -179.9655396  1     5     4     3
  C     1.39314864  1  120.1751166  1   -0.1057806  1     6     5     4
  C     1.39444113  1  119.8837145  1    0.1594554  1     7     6     5
  C     1.39208278  1  120.1225750  1   -0.0077062  1     8     7     6
  C     1.49654912  1  122.1836695  1  179.0697296  1     2     1     3
  H     1.11482603  1  109.3605251  1  122.6377676  1     3     2     4
  H     1.11096365  1  108.5296272  1  113.2409813  1     3     2    11
  H     1.08753396  1  120.2794686  1  179.7790435  1     5     4     6
  H     1.08836098  1  119.8514008  1  179.9613696  1     6     5     7
  H     1.08768476  1  120.0865812  1  179.8638256  1     7     6     8
  H     1.08875949  1  119.9463952  1  179.8164814  1     8     7     9
  H     1.08900026  1  120.0056620  1  179.6595525  1     9     8     7
  H     1.10010546  1  111.5159727  1   -7.1603911  1    10     2     1
  H     1.10105495  1  110.8386449  1  119.4689343  1    10     2    18
  H     1.09720148  1  111.9821075  1  119.3703070  1    10     2    19