PM7 Accuracy

   827 Bicyclo[3.2.1]octan-2-one

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    #  Species Formula
   817 2-Ethyl phenolC8H10O
   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-one C8H12O
   828 Bicyclo[3.2.1]octan-3-oneC8H12O
   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



DHf: -52.0 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-2-one
 H=-52.0 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.54267771  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.55146960  1  111.5935366  1    0.0000000  0     2     1     0   0.0000
  C     1.54709430  1  105.6915140  1   89.4677272  1     3     2     1   0.0000
  C     1.54862506  1  105.4233986  1   -0.2790014  1     4     3     2   0.0000
  C     1.53638769  1  112.9884255  1  -57.9994429  1     1     2     3   0.0000
  C     1.54306808  1  103.8151205  1   27.3939843  1     5     4     3   0.0000
  H     1.10730975  1  109.0009027  1 -121.8502209  1     1     2     6   0.0000
  H     1.10558156  1  110.0011874  1 -115.5884351  1     1     2     8   0.0000
  H     1.10665909  1  109.8399183  1 -123.9546908  1     2     1     3   0.0000
  H     1.09994690  1  111.6826360  1 -121.5575357  1     3     2     4   0.0000
  H     1.10121343  1  110.5942275  1 -118.4026375  1     3     2    11   0.0000
  H     1.10223758  1  111.0722773  1  119.2711219  1     4     3     5   0.0000
  H     1.10053299  1  111.9915466  1  118.7052400  1     4     3    13   0.0000
  H     1.10664611  1  112.3910679  1  122.8347548  1     5     4     7   0.0000
  H     1.09917153  1  113.1277643  1 -164.7786150  1     7     5     4   0.0000
  H     1.10104300  1  111.2883368  1 -120.1466192  1     7     5    16   0.0000
  C     1.51906554  1  114.8160471  1  -31.1336285  1     6     1     2   0.0000
  O     1.21069194  1  121.3882474  1 -150.5158512  1    18     6     1   0.0000
  H     1.10853280  1  110.1636531  1 -123.7752428  1     6     1    18   0.0000
  H     1.11040714  1  109.8974510  1 -115.3514839  1     6     1    20   0.0000