PM7 Accuracy

3(-1-methylethyl)-phenol    857 3(-1-Methylethyl)-phenol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   847 Di-n-butyl etherC8H18O
   848 Di-sec-butyl etherC8H18O
   849 sec-Butyl-tert-butyl etherC8H18O
   850 tert-Butyl etherC8H18O
   851 tert-Butyl isobutyl etherC8H18O
   852 3,4-Dihydro-1H-2-benzopyranC9H10O
   853 3,4-Dihydro-2H-1-benzopyranC9H10O
   854 Benzyl methyl ketoneC9H10O
   855 2(-1-Methylethyl)-phenolC9H12O
   856 2,4,6-Trimethyl phenolC9H12O
   857 3(-1-Methylethyl)-phenol C9H12O
   858 4-(-1-Methylethyl)-phenolC9H12O
   859 2,6,6-Trimethyl-2-cyclohexen-1-oneC9H14O
   860 Bicycle[3.3.1]nonan-9-one -check -3-oneC9H14O
   861 cis Octahydro-2H-inden-2-oneC9H14O
   862 trans Octahydro-2H-inden-2-oneC9H14O
   863 CyclononanoneC9H16O
   864 2,6-Dimethyl-4-heptanoneC9H18O
   865 2-NonanoneC9H18O
   866 3,3,4,4-Tetramethyl-2-pentanoneC9H18O
   867 5-NonanoneC9H18O


DHf: -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