PM7 Accuracy

   860 Bicycle[3.3.1]nonan-9-one -check -3-one

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    #  Species Formula
   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 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-one C9H14O
   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-NonanoneC9H18O
   868 Di-tert-butyl ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl etherC9H20O



DHf: -57.3 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.

  

Bicycle[3.3.1]nonan-9-one -check -3-one
 H=-57.3 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.54265492  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.53704398  1  112.4679807  1    0.0000000  0     2     1     0   0.0000
  C     1.53719741  1  112.5226382  1   51.1544597  1     3     2     1   0.0000
  C     1.54252459  1  112.4375892  1  -51.2879958  1     4     3     2   0.0000
  C     1.54421094  1  113.2109962  1  -64.5596615  1     5     4     3   0.0000
  C     1.53751401  1  112.5735859  1  115.9944472  1     6     5     4   0.0000
  C     1.53757072  1  112.4989008  1  -51.0094482  1     7     6     5   0.0000
  C     1.52794913  1  106.7260834  1  120.0396068  1     5     4     6   0.0000
  O     1.20821322  1  123.6331607  1  115.3201883  1     9     5     4   0.0000
  H     1.10543995  1  109.6263436  1 -122.5643696  1     2     1     3   0.0000
  H     1.10769981  1  108.9993721  1 -115.3841779  1     2     1    11   0.0000
  H     1.10738172  1  109.4460337  1 -121.8665532  1     3     2     4   0.0000
  H     1.10574090  1  109.6035061  1 -115.9017080  1     3     2    13   0.0000
  H     1.10556477  1  109.8427245  1 -122.4151707  1     4     3     5   0.0000
  H     1.10766622  1  109.8169795  1 -115.9713326  1     4     3    15   0.0000
  H     1.10573451  1  109.4081839  1  121.7659043  1     6     5     7   0.0000
  H     1.10609421  1  110.0284063  1  115.8267361  1     6     5    17   0.0000
  H     1.10558192  1  109.3599021  1  172.8028205  1     8     7     6   0.0000
  H     1.10624176  1  109.4748362  1  115.3817924  1     8     7    19   0.0000
  H     1.11482697  1  109.0052249  1 -173.2700412  1     1     2     3   0.0000
  H     1.11483452  1  109.0559800  1  117.9589906  1     5     4     9   0.0000
  H     1.10825103  1  109.7153501  1  122.3655656  1     7     6     8   0.0000
  H     1.10576943  1  109.6051279  1  115.4694381  1     7     6    23   0.0000