Accuracy

cis octahydro-2h-inden-2-one    858 cis Octahydro-2H-inden-2-one

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    #  Species Formula
   848 tert-Butyl isobutyl etherC8H18O
   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-one C9H14O
   859 trans Octahydro-2H-inden-2-oneC9H14O
   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


ΔHf: -59.7 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
cis Octahydro-2H-inden-2-one
 H=-59.66 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20167612 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.50563625 +1  124.3859684 +1    0.0000000 +0     2     1     0
  C     1.53763244 +1  106.8523562 +1  179.8387039 +1     3     2     1
  C     1.50563161 +1  124.3437873 +1  179.7689233 +1     2     1     3
  C     1.53757225 +1  106.8458976 +1  179.8548804 +1     5     2     1
  C     1.53341964 +1  111.3549707 +1 -122.6070261 +1     4     3     2
  C     1.53316276 +1  110.6237022 +1  174.5843118 +1     7     4     3
  C     1.53978250 +1  112.3210322 +1  -53.8301868 +1     8     7     4
  C     1.53313289 +1  112.2904655 +1   -0.6543249 +1     9     8     7
  H     1.10554253 +1  110.4676565 +1  122.0263390 +1     3     2     4
  H     1.10625855 +1  110.1038825 +1  115.3896594 +1     3     2    11
  H     1.11412794 +1  109.4503100 +1 -119.7628329 +1     4     3     7
  H     1.10542170 +1  110.5209755 +1 -122.0658181 +1     5     2     6
  H     1.10630118 +1  110.0667329 +1 -115.3908883 +1     5     2    14
  H     1.11410568 +1  109.4567587 +1 -116.8000856 +1     6     5     2
  H     1.10585302 +1  110.0141752 +1  121.7002078 +1     7     4     8
  H     1.10672789 +1  110.3591267 +1  116.4345055 +1     7     4    17
  H     1.10603089 +1  109.5601534 +1  122.1916101 +1     8     7     9
  H     1.10563525 +1  109.4450099 +1  115.3529946 +1     8     7    19
  H     1.10603105 +1  109.6802894 +1  122.0860156 +1     9     8    10
  H     1.10553450 +1  109.9761764 +1  115.7210435 +1     9     8    21
  H     1.10588740 +1  109.9349403 +1  176.1592217 +1    10     9     8
  H     1.10645947 +1  109.9204001 +1  116.2589816 +1    10     9    23