PM7 Accuracy

   828 Bicyclo[3.2.1]octan-3-one

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    #  Species Formula
   818 3,4-Dimethyl phenolC8H10O
   819 3,5-Dimethyl phenolC8H10O
   820 3-Ethyl phenolC8H10O
   821 4-Ethyl phenolC8H10O
   822 Benzyl alcoholC8H10O
   823 EthoxybenzeneC8H10O
   824 PhenetoleC8H10O
   825 1-MethylnorcamphorC8H12O
   826 Bicyclo[2.2.2]octanoneC8H12O
   827 Bicyclo[3.2.1]octan-2-oneC8H12O
   828 Bicyclo[3.2.1]octan-3-one C8H12O
   829 Bicyclo[3.2.1]octan-8-oneC8H12O
   830 cis-Bicyclo[3.3.0]-octan-2-oneC8H12O
   831 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   832 3-Oxabicyclo[3,2,2]nonaneC8H14O
   833 6-Methyl-5-hepten-2-oneC8H14O
   834 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   835 Bicyclo(2.2.2)octan-2-olC8H14O
   836 cis-1,2-EpoxycyclooctaneC8H14O
   837 CyclooctanoneC8H14O
   838 2,2,4-Trimethyl-3-pentanoneC8H16O



DHf: -52.9 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.

  

Bicyclo[3.2.1]octan-3-one
 H=-52.9 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.53835578  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.55229831  1  110.7763045  1    0.0000000  0     2     1     0   0.0000
  C     1.54592363  1  105.5607808  1   88.8519401  1     3     2     1   0.0000
  C     1.55224179  1  105.6075253  1    0.0498728  1     4     3     2   0.0000
  C     1.51874351  1  113.3597752  1  -62.4444217  1     1     2     3   0.0000
  C     1.54650327  1  108.6032436  1  113.0145926  1     2     1     3   0.0000
  O     1.21328375  1  120.4033900  1  156.4167803  1     6     1     2   0.0000
  H     1.10836387  1  110.3365752  1 -121.5790650  1     1     2     6   0.0000
  H     1.10864100  1  110.7016295  1 -115.5678481  1     1     2     9   0.0000
  H     1.10636044  1  109.9218974  1  123.3345214  1     2     1     7   0.0000
  H     1.10024928  1  111.8250034  1 -121.5262514  1     3     2     4   0.0000
  H     1.10089630  1  110.6151416  1 -118.3493872  1     3     2    12   0.0000
  H     1.10097193  1  110.9943995  1  119.8924061  1     4     3     5   0.0000
  H     1.10031293  1  111.5807209  1  118.4169294  1     4     3    14   0.0000
  H     1.10635646  1  111.4766672  1  148.3067162  1     5     4     3   0.0000
  H     1.09738041  1  113.2157311  1   47.1824886  1     7     2     1   0.0000
  H     1.10033945  1  111.5817999  1  120.4566922  1     7     2    17   0.0000
  C     1.51883825  1  119.1557922  1  178.0789718  1     6     1     8   0.0000
  H     1.10863594  1  108.9766470  1  149.2345350  1    19     6     1   0.0000
  H     1.10828044  1  108.2432520  1  113.5901572  1    19     6    20   0.0000