PM7 Accuracy

2,2,4-trimethyl-3-pentanone    838 2,2,4-Trimethyl-3-pentanone

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

   

    #  Species Formula
   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]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-pentanone C8H16O
   839 2-OctanoneC8H16O
   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


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
2,2,4-Trimethyl-3-pentanone
 H=-80.86 HR=NIST
  O    -0.00447636  1  -0.00987522  1  -0.12650272  1
  C     1.12529307  1   0.05531643  1  -0.53924517  1
  C     1.72186596  1   1.39564915  1  -0.98063023  1
  C     2.08950134  1   1.30395030  1  -2.46575245  1
  C     2.95822864  1   1.69368344  1  -0.12579156  1
  C     0.67528927  1   2.49621228  1  -0.77431569  1
  C     1.98812613  1  -1.19651456  1  -0.63266427  1
  C     2.14558067  1  -1.77287098  1   0.77593786  1
  C     1.29109143  1  -2.19000006  1  -1.56410571  1
  H     2.84762529  1   0.53836558  1  -2.65923206  1
  H     1.21230095  1   1.06731965  1  -3.08008942  1
  H     2.49107922  1   2.25764929  1  -2.82862933  1
  H     3.74432843  1   0.94337547  1  -0.25829726  1
  H     2.70667376  1   1.72909111  1   0.94115373  1
  H     3.39075128  1   2.66673388  1  -0.38873799  1
  H    -0.23562727  1   2.29111724  1  -1.35196683  1
  H     0.36439709  1   2.55738492  1   0.27692932  1
  H     1.05525614  1   3.47686569  1  -1.07413264  1
  H     2.99601713  1  -0.95532018  1  -1.04385869  1
  H     2.63789454  1  -1.06306063  1   1.44987187  1
  H     1.16713137  1  -2.01590956  1   1.21472541  1
  H     2.74107412  1  -2.69228482  1   0.76522889  1
  H     0.28746060  1  -2.44307729  1  -1.19276009  1
  H     1.17125141  1  -1.78164471  1  -2.57360859  1
  H     1.86006180  1  -3.12246689  1  -1.64508702  1