Accuracy

2,6,6-trimethyl-2-cyclohexen-1-one    856 2,6,6-Trimethyl-2-cyclohexen-1-one

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    #  Species Formula
   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 ketoneC9H10O
   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-one C9H14O
   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 ketoneC9H18O
   866 1-NonanolC9H20O


ΔHf: -55.6 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
2,6,6-Trimethyl-2-cyclohexen-1-one
 H=-55.6 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.53788427 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.53364472 +1  112.2467105 +1    0.0000000 +0     2     1     0
  C     1.49089657 +1  112.1828101 +1  -48.5175274 +1     3     2     1
  C     1.33897033 +1  123.1750679 +1   21.2302887 +1     4     3     2
  C     1.48535729 +1  121.7146453 +1   -0.3302952 +1     5     4     3
  C     1.53158276 +1  109.4337327 +1  173.9118666 +1     1     2     3
  C     1.53341754 +1  111.7965424 +1  122.0073806 +1     1     2     7
  O     1.20722938 +1  121.2536749 +1 -174.0946907 +1     6     5     4
  C     1.48609679 +1  123.3205033 +1 -179.9054743 +1     5     4     6
  H     1.10585566 +1  109.8014680 +1  122.8564350 +1     2     1     3
  H     1.10857687 +1  109.4155140 +1  115.5422051 +1     2     1    11
  H     1.11269097 +1  109.9952111 +1  121.9055578 +1     3     2     4
  H     1.10987472 +1  109.5176385 +1  114.9801997 +1     3     2    13
  H     1.08988212 +1  115.2642563 +1  179.3527121 +1     4     3     5
  H     1.10002664 +1  110.9440610 +1 -174.3595506 +1     7     1     2
  H     1.09616856 +1  111.5934279 +1  118.3811182 +1     7     1    16
  H     1.09380683 +1  111.6728260 +1  121.1383740 +1     7     1    17
  H     1.09798735 +1  111.0573312 +1 -178.2552205 +1     8     1     2
  H     1.09596907 +1  111.8156838 +1 -119.8949997 +1     8     1    19
  H     1.09514983 +1  111.2032473 +1 -120.4560736 +1     8     1    20
  H     1.10330128 +1  110.8859140 +1  121.7098906 +1    10     5     4
  H     1.10230276 +1  111.0959941 +1  117.4178223 +1    10     5    22
  H     1.09612694 +1  113.3351303 +1  121.4060239 +1    10     5    23