PM7 Accuracy

   829 Bicyclo[3.2.1]octan-8-one

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    #  Species Formula
   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-oneC8H12O
   829 Bicyclo[3.2.1]octan-8-one C8H12O
   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
   839 2-OctanoneC8H16O



DHf: -46.2 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-8-one
 H=-46.2 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.54291551  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.54578018  1  112.7263236  1    0.0000000  0     2     1     0   0.0000
  C     1.55257732  1  106.2036445  1   86.4797736  1     3     2     1   0.0000
  C     1.54604884  1  106.2061083  1    0.1518290  1     4     3     2   0.0000
  C     1.54145492  1  112.4181986  1  -52.3003556  1     1     2     3   0.0000
  C     1.53363662  1  105.0926324  1  110.4279554  1     2     1     3   0.0000
  H     1.10743342  1  109.0202535  1 -122.2262424  1     1     2     6   0.0000
  H     1.10500090  1  109.6162370  1 -115.5770896  1     1     2     8   0.0000
  H     1.10504185  1  110.9437815  1  122.5375170  1     2     1     7   0.0000
  H     1.10057477  1  111.3546644  1 -121.3662494  1     3     2     4   0.0000
  H     1.10177338  1  110.6339527  1 -118.2288097  1     3     2    11   0.0000
  H     1.10180998  1  110.8919816  1  120.2261844  1     4     3     5   0.0000
  H     1.10053419  1  111.3533774  1  118.3899115  1     4     3    13   0.0000
  H     1.10497200  1  112.3685267  1  147.0318745  1     5     4     3   0.0000
  O     1.20122245  1  128.0589903  1  104.1143195  1     7     2     1   0.0000
  H     2.17762513  1  140.9237678  1  -30.1501958  1     6     1     2   0.0000
  C     1.10502479  1   41.8232568  1  -23.1939826  1    17     6     1   0.0000
  H     1.10733699  1  105.9874425  1 -118.6281787  1    18    17     6   0.0000
  H     1.10566692  1  109.3616503  1 -134.5055124  1     6     1    17   0.0000
  H     1.10700101  1  109.0196749  1 -115.4396412  1     6     1    20   0.0000