Accuracy

3(-1-methylethyl)-phenol    854 3(-1-Methylethyl)-phenol

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    #  Species Formula
   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 ketoneC9H10O
   852 2(-1-Methylethyl)-phenolC9H12O
   853 2,4,6-Trimethyl phenolC9H12O
   854 3(-1-Methylethyl)-phenol C9H12O
   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


ΔHf: -41.9 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(-1-Methylethyl)-phenol
 H=-41.9 HR=NIST
  C     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.39343099 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39194298 +1  120.6520154 +1    0.0000000 +0     2     1     0
  C     1.40107900 +1  120.5363222 +1    0.0036026 +1     3     2     1
  C     1.39234365 +1  119.8384696 +1    0.1545147 +1     4     3     2
  C     1.39534882 +1  117.8530598 +1   -0.0820206 +1     1     2     3
  O     1.35986924 +1  122.3195684 +1 -179.9465626 +1     6     1     2
  C     2.48226284 +1  125.6134078 +1  137.1722276 +1     4     3     5
  C     2.50137608 +1  134.3532718 +1   82.1923083 +1     4     3     8
  H     1.08638530 +1  119.6309117 +1  179.9634731 +1     3     2     4
  H     1.08264339 +1  120.8269313 +1 -179.9794533 +1     1     2     6
  H     1.08980015 +1  119.5953605 +1 -179.9924065 +1     2     1     3
  C     1.53426391 +1   34.9543155 +1   92.2428226 +1     8     4     3
  H     1.08632437 +1  121.7655173 +1  179.7480668 +1     5     4     3
  H     0.98637136 +1  112.2286697 +1   -0.0280796 +1     7     6     1
  H     1.09621058 +1   90.3811321 +1 -128.2842450 +1     8     4    13
  H     1.09611700 +1   93.1595467 +1 -107.3142701 +1     8     4    16
  H     1.09493644 +1  146.0715007 +1 -128.7525198 +1     8     4    17
  H     1.09570474 +1   96.4491806 +1  161.4773240 +1     9     4     3
  H     1.09618258 +1   88.4314215 +1 -107.4022553 +1     9     4    19
  H     1.09532032 +1  144.8879404 +1 -119.4063816 +1     9     4    20
  H     1.12035960 +1  108.3479433 +1 -119.2293520 +1    13     8     4