Accuracy

trans octahydro-2h-inden-2-one    859 trans Octahydro-2H-inden-2-one

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    #  Species Formula
   849 3,4-Dihydro-1H-2-benzopyranC9H10O
   850 3,4-Dihydro-2H-1-benzopyranC9H10O
   851 Benzyl methyl ketoneC9H10O
   852 2(-1-Methylethyl)-phenolC9H12O
   853 2,4,6-Trimethyl phenolC9H12O
   854 3(-1-Methylethyl)-phenolC9H12O
   855 4-(-1-Methylethyl)-phenolC9H12O
   856 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   857 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   858 cis Octahydro-2H-inden-2-oneC9H14O
   859 trans Octahydro-2H-inden-2-one C9H14O
   860 CyclononanoneC9H16O
   861 2,6-Dimethyl-4-heptanoneC9H18O
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketoneC9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O


ΔHf: -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