PM7 Accuracy

   832 3-Oxabicyclo[3,2,2]nonane

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    #  Species Formula
   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-oneC8H12O
   831 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   832 3-Oxabicyclo[3,2,2]nonane C8H14O
   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
   841 3-OctanoneC8H16O
   842 4-OctanoneC8H16O



DHf: -53.2 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.

  

3-Oxabicyclo[3,2,2]nonane
 H=-53.20 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0                     0.0000
  C     1.54056856  1    0.0000000  0    0.0000000  0     1     0     0   0.0000
  C     1.53757701  1  113.2341956  1    0.0000000  0     2     1     0   0.0000
  C     1.54052259  1  113.2155330  1    0.2781463  1     3     2     1   0.0000
  C     1.53968943  1  110.7654999  1   51.4566300  1     1     2     3   0.0000
  C     1.53971152  1  110.7465950  1  -51.7993762  1     4     3     2   0.0000
  C     1.54286020  1  111.7528842  1  124.6911695  1     4     3     6   0.0000
  O     1.43825084  1  114.0209099  1  -89.7735555  1     7     4     3   0.0000
  C     1.43843519  1  115.7818298  1   60.1126911  1     8     7     4   0.0000
  H     1.11859745  1  107.7101647  1  118.1133027  1     1     2     5   0.0000
  H     1.10485193  1  109.7288277  1  123.2594567  1     2     1     3   0.0000
  H     1.10637894  1  108.7164927  1  115.1012815  1     2     1    11   0.0000
  H     1.10487245  1  109.9228248  1  123.1492027  1     3     2     4   0.0000
  H     1.10640613  1  109.2766619  1  115.5428564  1     3     2    13   0.0000
  H     1.11863389  1  107.6983460  1  117.2219267  1     4     3     7   0.0000
  H     1.10653336  1  109.0198013  1 -173.5029880  1     5     1     2   0.0000
  H     1.10465452  1  109.1574693  1 -115.8479942  1     5     1    16   0.0000
  H     1.10468477  1  109.1675779  1  -70.8708630  1     6     4     3   0.0000
  H     1.10657866  1  109.0234876  1 -115.8290050  1     6     4    18   0.0000
  H     1.10591221  1  111.5046092  1 -113.1325473  1     7     4     8   0.0000
  H     1.10254252  1  111.7133278  1 -123.1151838  1     7     4    20   0.0000
  H     1.10577019  1  100.6392312  1 -179.3933152  1     9     8     7   0.0000
  H     1.10254439  1  108.6676066  1 -115.1995495  1     9     8    22   0.0000