PM7 Accuracy

3-octanone    841 3-Octanone

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    #  Species Formula
   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
   841 3-Octanone C8H16O
   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
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O


DHf: -80.9 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
3-Octanone
 H=-80.93 HR=NIST
  C    -0.00540792  1   0.00091187  1  -0.04848028  1
  C     1.38136738  1   0.64024489  1  -0.11876887  1
  C     2.16473241  1   0.38371812  1   1.17530914  1
  C     3.56762759  1   0.99451338  1   1.09282486  1
  C     4.34318431  1   0.73724381  1   2.38766262  1
  C     5.74197349  1   1.29870178  1   2.30342028  1
  C     6.69167930  1   0.83333419  1   3.38295697  1
  C     7.92129210  1   1.73137191  1   3.45809681  1
  O     6.07844589  1   2.05679600  1   1.43110564  1
  H     0.06012754  1  -1.08413492  1   0.09024849  1
  H    -0.59197333  1   0.40485264  1   0.78390691  1
  H    -0.57295729  1   0.18066520  1  -0.96831453  1
  H     1.28823047  1   1.72862903  1  -0.29642798  1
  H     1.93861724  1   0.23878201  1  -0.98634719  1
  H     1.61481867  1   0.80627152  1   2.03684819  1
  H     2.23286021  1  -0.70380665  1   1.36258738  1
  H     4.12208920  1   0.57800036  1   0.22955265  1
  H     3.50992955  1   2.08429651  1   0.89826137  1
  H     3.81597762  1   1.20103517  1   3.24632813  1
  H     4.37490008  1  -0.34784441  1   2.60585187  1
  H     6.17843901  1   0.79819181  1   4.36323224  1
  H     6.99404179  1  -0.21182962  1   3.16338841  1
  H     8.40728458  1   1.81983161  1   2.47517318  1
  H     7.65557370  1   2.75028543  1   3.76626129  1
  H     8.66121141  1   1.34577876  1   4.16648138  1