Accuracy

di-tert-butyl ketone    865 Di-tert-butyl ketone

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    #  Species Formula
   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
   862 2-NonanoneC9H18O
   863 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   864 5-NonanoneC9H18O
   865 Di-tert-butyl ketone C9H18O
   866 1-NonanolC9H20O
   867 Amyl-t-butyl etherC9H20O
   868 Butyl 1,1-dimethylpropyl etherC9H20O
   869 4-Phenyl-3-buten-2-oneC10H10O
   870 2-AdamantoneC10H14O
   871 2-Isopropyl-4-methylphenolC10H14O
   872 2-Isopropyl-5-methylphenolC10H14O
   873 2-Isopropyl-6-methylphenolC10H14O
   874 2-Methyl-5-isopropylphenolC10H14O
   875 3-Isopropyl-2-methylphenolC10H14O


ΔHf: -82.7 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
Di-tert-butyl ketone
 H=-82.65 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.20851214 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53704687 +1  117.6340491 +1    0.0000000 +0     2     1     0
  C     1.52939048 +1  113.2529073 +1  140.2174618 +1     3     2     1
  C     1.53359402 +1  107.7051810 +1  122.9832824 +1     3     2     4
  C     1.53898827 +1  107.5503324 +1  117.4070788 +1     3     2     5
  C     1.53714586 +1  117.5982213 +1 -179.9973599 +1     2     1     3
  C     1.52930480 +1  113.2718513 +1  140.2767256 +1     7     2     1
  C     1.53365583 +1  107.7000823 +1  123.0377607 +1     7     2     8
  C     1.53893300 +1  107.5540196 +1  117.4256007 +1     7     2     9
  H     1.09625317 +1  111.4416023 +1  -58.9314249 +1     4     3     2
  H     1.09510520 +1  112.5378760 +1  121.5859310 +1     4     3    11
  H     1.09764042 +1  110.6588308 +1  119.4601864 +1     4     3    12
  H     1.09389587 +1  112.4009457 +1  -69.0767047 +1     5     3     2
  H     1.09781560 +1  111.2203319 +1  120.9183856 +1     5     3    14
  H     1.09674485 +1  110.8778938 +1  119.1321783 +1     5     3    15
  H     1.09904295 +1  111.1362170 +1  -57.6644589 +1     6     3     2
  H     1.09578832 +1  111.3274213 +1  118.5969376 +1     6     3    17
  H     1.09346078 +1  111.5769774 +1  120.8798108 +1     6     3    18
  H     1.09626666 +1  111.4496564 +1  -58.9100091 +1     8     7     2
  H     1.09514405 +1  112.5451082 +1  121.6057178 +1     8     7    20
  H     1.09764868 +1  110.6471807 +1  119.4615395 +1     8     7    21
  H     1.09394397 +1  112.4018131 +1  -69.2837472 +1     9     7     2
  H     1.09784766 +1  111.2150562 +1  120.9303151 +1     9     7    23
  H     1.09674460 +1  110.8760570 +1  119.1238186 +1     9     7    24
  H     1.09907491 +1  111.1409903 +1  -57.5674824 +1    10     7     2
  H     1.09578916 +1  111.3275762 +1  118.6102686 +1    10     7    26
  H     1.09345281 +1  111.5848078 +1  120.8732933 +1    10     7    27