Accuracy

benzyl methyl ketone    851 Benzyl methyl ketone

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    #  Species Formula
   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
   849 3,4-Dihydro-1H-2-benzopyranC9H10O
   850 3,4-Dihydro-2H-1-benzopyranC9H10O
   851 Benzyl methyl ketone C9H10O
   852 2(-1-Methylethyl)-phenolC9H12O
   853 2,4,6-Trimethyl phenolC9H12O
   854 3(-1-Methylethyl)-phenolC9H12O
   855 4-(-1-Methylethyl)-phenolC9H12O
   856 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   857 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   858 cis Octahydro-2H-inden-2-oneC9H14O
   859 trans Octahydro-2H-inden-2-oneC9H14O
   860 CyclononanoneC9H16O
   861 2,6-Dimethyl-4-heptanoneC9H18O


ΔHf: -22.6 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
Benzyl methyl ketone
 H=-22.62 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20457219 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.51754722 +1  120.2526570 +1    0.0000000 +0     2     1     0
  C     1.49353231 +1  111.9131281 +1 -137.4270354 +1     3     2     1
  C     1.39614497 +1  120.4825656 +1 -109.2103348 +1     4     3     2
  C     1.39359948 +1  119.9792814 +1 -179.9655396 +1     5     4     3
  C     1.39314864 +1  120.1751166 +1   -0.1057806 +1     6     5     4
  C     1.39444113 +1  119.8837145 +1    0.1594554 +1     7     6     5
  C     1.39208278 +1  120.1225750 +1   -0.0077062 +1     8     7     6
  C     1.49654912 +1  122.1836695 +1  179.0697296 +1     2     1     3
  H     1.11482603 +1  109.3605251 +1  122.6377676 +1     3     2     4
  H     1.11096365 +1  108.5296272 +1  113.2409813 +1     3     2    11
  H     1.08753396 +1  120.2794686 +1  179.7790435 +1     5     4     6
  H     1.08836098 +1  119.8514008 +1  179.9613696 +1     6     5     7
  H     1.08768476 +1  120.0865812 +1  179.8638256 +1     7     6     8
  H     1.08875949 +1  119.9463952 +1  179.8164814 +1     8     7     9
  H     1.08900026 +1  120.0056620 +1  179.6595525 +1     9     8     7
  H     1.10010546 +1  111.5159727 +1   -7.1603911 +1    10     2     1
  H     1.10105495 +1  110.8386449 +1  119.4689343 +1    10     2    18
  H     1.09720148 +1  111.9821075 +1  119.3703070 +1    10     2    19