Accuracy

3-octanone    838 3-Octanone

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
   828 trans-Bicyclo[3.3.0]-octan-2-oneC8H12O
   829 3-Oxabicyclo[3,2,2]nonaneC8H14O
   830 6-Methyl-5-hepten-2-oneC8H14O
   831 8-Oxatricyclo[3,2,1,0(1,5)]octaneC8H14O
   832 Bicyclo(2.2.2)octan-2-olC8H14O
   833 cis-1,2-EpoxycyclooctaneC8H14O
   834 CyclooctanoneC8H14O
   835 2,2,4-Trimethyl-3-pentanoneC8H16O
   836 2-OctanoneC8H16O
   837 3,3,4-Trimethyl pentan-2-oneC8H16O
   838 3-Octanone C8H16O
   839 4-OctanoneC8H16O
   840 OctanalC8H16O
   841 1-OctanolC8H18O
   842 1-Tert-butoxybutaneC8H18O
   843 2-(1,1-Dimethylethoxy)-butaneC8H18O
   844 Di-n-butyl etherC8H18O
   845 Di-sec-butyl etherC8H18O
   846 sec-Butyl-tert-butyl etherC8H18O
   847 tert-Butyl etherC8H18O
   848 tert-Butyl isobutyl etherC8H18O


ΔHf: -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