PM7 Accuracy

3,3,4,4-tetramethyl-2-pentanone    866 3,3,4,4-Tetramethyl-2-pentanone

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    #  Species Formula
   856 2,4,6-Trimethyl phenolC9H12O
   857 3(-1-Methylethyl)-phenolC9H12O
   858 4-(-1-Methylethyl)-phenolC9H12O
   859 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O
   864 2,6-Dimethyl-4-heptanoneC9H18O
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanone C9H18O
   867 5-NonanoneC9H18O
   868 Di-tert-butyl ketoneC9H18O
   869 1-NonanolC9H20O
   870 Amyl-t-butyl etherC9H20O
   871 Butyl 1,1-dimethylpropyl etherC9H20O
   872 4-Phenyl-3-buten-2-oneC10H10O
   873 2-AdamantoneC10H14O
   874 2-Isopropyl-4-methylphenolC10H14O
   875 2-Isopropyl-5-methylphenolC10H14O
   876 2-Isopropyl-6-methylphenolC10H14O


DHf: -83.1 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
3,3,4,4-Tetramethyl-2-pentanone
 H=-83.1 HR=NIST
  C    -0.01046918  1   0.00463864  1  -0.01158863  1
  C     1.50888816  1  -0.24410274  1   0.04767200  1
  C     2.28989900  1   1.11305505  1  -0.02271297  1
  C     1.81927137  1   1.88424254  1  -1.26219055  1
  C     0.87486884  1   3.04389895  1  -1.10920751  1
  C     1.88802341  1  -1.16191685  1  -1.12608781  1
  C     1.82884519  1  -0.98556034  1   1.35824977  1
  C     3.80113525  1   0.89271038  1  -0.19654437  1
  C     2.07984490  1   1.94632772  1   1.24815378  1
  O     2.21424055  1   1.57952022  1  -2.36152776  1
  H    -0.31377460  1   0.43350892  1  -0.97285071  1
  H    -0.34979136  1   0.67270277  1   0.78459709  1
  H    -0.56135045  1  -0.93666370  1   0.10329643  1
  H     0.01621342  1   2.80041465  1  -0.47352731  1
  H     1.38531893  1   3.90973284  1  -0.66780396  1
  H     0.48800666  1   3.36332394  1  -2.08914907  1
  H     1.78372965  1  -0.65275099  1  -2.09362959  1
  H     2.92439958  1  -1.50679269  1  -1.05438011  1
  H     1.25026179  1  -2.05108449  1  -1.15660135  1
  H     1.44592919  1  -0.45189311  1   2.23313180  1
  H     2.90696358  1  -1.11963662  1   1.49233749  1
  H     1.37448355  1  -1.98239976  1   1.36259536  1
  H     4.21203209  1   0.25852863  1   0.59460446  1
  H     4.02923768  1   0.41687587  1  -1.16140494  1
  H     4.34556166  1   1.84358655  1  -0.17705044  1
  H     1.02071400  1   2.07669920  1   1.49114486  1
  H     2.55322831  1   1.46821509  1   2.11466139  1
  H     2.52877534  1   2.94156306  1   1.15428573  1