PM7 Accuracy

2-octanone    839 2-Octanone

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    #  Species Formula
   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
   839 2-Octanone C8H16O
   840 3,3,4-Trimethyl pentan-2-oneC8H16O
   841 3-OctanoneC8H16O
   842 4-OctanoneC8H16O
   843 OctanalC8H16O
   844 1-OctanolC8H18O
   845 1-Tert-butoxybutaneC8H18O
   846 2-(1,1-Dimethylethoxy)-butaneC8H18O
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O


DHf: -82.5 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.
  
 PM7
2-Octanone
 H=-82.47 HR=NIST
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.20467268  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.50265289  1  121.4610073  1    0.0000000  0     2     1     0
  C     1.50867966  1  122.3392319  1 -179.9735881  1     2     1     3
  C     1.53118485  1  110.9976308  1   -0.0339633  1     4     2     1
  C     1.53231522  1  110.9939862  1 -179.9163202  1     5     4     2
  C     1.53406497  1  110.4432792  1 -179.9774059  1     6     5     4
  C     1.53445503  1  110.8296145  1 -179.9033324  1     7     6     5
  C     1.52855011  1  110.8306011  1 -179.9620479  1     8     7     6
  H     1.09678120  1  111.6337399  1  120.2243731  1     3     2     1
  H     1.09687803  1  111.5680540  1  120.7162786  1     3     2    10
  H     1.10121650  1  111.0385002  1  119.5840462  1     3     2    11
  H     1.10823637  1  109.7668649  1  122.2361329  1     4     2     5
  H     1.10842808  1  109.7424025  1  115.6114307  1     4     2    13
  H     1.10830575  1  109.8965283  1  122.5967385  1     5     4     6
  H     1.10835606  1  109.8865448  1  114.8958306  1     5     4    15
  H     1.10572573  1  110.1832213  1  121.7491703  1     6     5     7
  H     1.10583540  1  110.1809707  1  116.5616991  1     6     5    17
  H     1.10619162  1  110.0727598  1  121.9625511  1     7     6     8
  H     1.10628555  1  110.0515791  1  116.1677844  1     7     6    19
  H     1.10612966  1  110.0086690  1  121.9181686  1     8     7     9
  H     1.10622695  1  110.0124084  1  116.2201382  1     8     7    21
  H     1.09577325  1  111.4411688  1  -59.9455573  1     9     8     7
  H     1.09576068  1  111.4344189  1  120.1031423  1     9     8    23
  H     1.09548486  1  111.2596194  1  119.9420286  1     9     8    24