PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

3,3,4,4-tetramethyl-2-pentanone    865 3,3,4,4-Tetramethyl-2-pentanone

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    #  Species Formula
   855 2,4,6-Trimethyl phenolC9H12O
   856 3(-1-Methylethyl)-phenolC9H12O
   857 4-(-1-Methylethyl)-phenolC9H12O
   858 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   859 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   860 cis Octahydro-2H-inden-2-oneC9H14O
   861 trans Octahydro-2H-inden-2-oneC9H14O
   862 CyclononanoneC9H16O
   863 2,6-Dimethyl-4-heptanoneC9H18O
   864 2-NonanoneC9H18O
   865 3,3,4,4-Tetramethyl-2-pentanone C9H18O
   866 5-NonanoneC9H18O
   867 Di-tert-butyl ketoneC9H18O
   868 1-NonanolC9H20O
   869 Amyl-t-butyl etherC9H20O
   870 Butyl 1,1-dimethylpropyl etherC9H20O
   871 4-Phenyl-3-buten-2-oneC10H10O
   872 2-AdamantoneC10H14O
   873 2-Isopropyl-4-methylphenolC10H14O
   874 2-Isopropyl-5-methylphenolC10H14O
   875 2-Isopropyl-6-methylphenolC10H14O


ΔHf: -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