PM7 Accuracy

trans octahydro-2h-inden-2-one    862 trans Octahydro-2H-inden-2-one

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    #  Species Formula
   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-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-one C9H14O
   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
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-oneC10H10O


DHf: -59.6 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
trans Octahydro-2H-inden-2-one
 H=-59.56 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.19910335  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.51893599  1  124.8213568  1    0.0000000  0     2     1     0
  C     1.53448311  1  103.4381701  1  167.6233213  1     3     2     1
  C     1.51901675  1  124.7629647  1 -179.9743457  1     2     1     3
  C     1.53442719  1  103.4308163  1  167.6207886  1     5     2     1
  C     1.52459686  1  117.8489382  1  152.0385932  1     4     3     2
  C     1.54115313  1  108.0401012  1 -178.8747767  1     7     4     3
  C     1.53969850  1  112.6832125  1   54.4171450  1     8     7     4
  C     1.52466385  1  117.8477486  1  151.9576739  1     6     5     2
  H     1.10407968  1  110.3565252  1  120.6416773  1     3     2     4
  H     1.10179702  1  111.7377579  1  117.3605464  1     3     2    11
  H     1.11721747  1  108.4440228  1  123.6825838  1     4     3     7
  H     1.10152919  1  111.7687179  1 -122.0762387  1     5     2     6
  H     1.10419177  1  110.3388715  1 -117.3699475  1     5     2    14
  H     1.11700048  1  108.4900885  1  123.7837094  1     6     5    10
  H     1.10466041  1  111.1092057  1  121.2825166  1     7     4     8
  H     1.10439582  1  110.9873115  1  117.7004470  1     7     4    17
  H     1.10513726  1  109.6870485  1  122.3158825  1     8     7     9
  H     1.10651218  1  109.3508607  1  115.7601179  1     8     7    19
  H     1.10623867  1  109.4707245  1   70.0221032  1     9     8     7
  H     1.10557235  1  109.4139393  1  115.4794302  1     9     8    21
  H     1.10430548  1  110.9952089  1   59.8005246  1    10     6     5
  H     1.10448711  1  111.1942927  1 -117.8186329  1    10     6    23