PM7 Accuracy

   830 cis-Bicyclo[3.3.0]-octan-2-one

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    #  Species Formula
   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-oneC8H12O
   830 cis-Bicyclo[3.3.0]-octan-2-one C8H12O
   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
   840 3,3,4-Trimethyl pentan-2-oneC8H16O



DHf: -55.0 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.

  

cis-Bicyclo[3.3.0]-octan-2-one
 H=-55.0 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.55370245  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.54502468  1  107.1162678  1    0.0000000  0     1     2     0   0.0000
  C     1.53304451  1  107.4121246  1  -16.0751778  1     3     1     2   0.0000
  C     1.51694162  1  106.9344111  1   12.0802879  1     4     3     1   0.0000
  O     1.20597790  1  124.4622698  1  176.2283070  1     5     4     3   0.0000
  C     1.53923955  1  107.7200522  1  134.2687268  1     2     1     3   0.0000
  C     1.54187802  1  105.9750257  1 -121.8945556  1     1     2     3   0.0000
  C     1.53804623  1  105.9050572  1  -24.3560646  1     8     1     2   0.0000
  H     1.10980015  1  110.2583361  1 -118.4926254  1     1     2     8   0.0000
  H     1.11104683  1  111.2596088  1  121.4428549  1     2     1     7   0.0000
  H     1.10299319  1  111.5252867  1 -122.2733760  1     3     1     4   0.0000
  H     1.10460586  1  110.1983156  1 -117.2938875  1     3     1    12   0.0000
  H     1.10671888  1  111.9272662  1 -119.9911756  1     4     3     5   0.0000
  H     1.10488677  1  112.4129145  1 -118.2932297  1     4     3    14   0.0000
  H     1.10600092  1  110.9977115  1 -116.8554967  1     7     2     1   0.0000
  H     1.10276941  1  110.9890653  1 -117.3781020  1     7     2    16   0.0000
  H     1.10094196  1  111.6122770  1 -121.8661048  1     8     1     9   0.0000
  H     1.10457639  1  110.9777629  1 -118.5834586  1     8     1    18   0.0000
  H     1.10439436  1  110.5380670  1  -92.7751888  1     9     8     1   0.0000
  H     1.10202254  1  111.5067833  1 -118.2068097  1     9     8    20   0.0000