PM7 Accuracy

m-cresol    789 m-Cresol

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    #  Species Formula
   779 TetrahydropyranC5H10O
   780 t-Butyl methyl etherC5H12O
   781 Phenoxy, anionC6H5O
   782 PhenolC6H6O
   783 4-Methyl-3-penten-2-oneC6H10O
   784 CyclohexanoneC6H10O
   785 Methyl neopentyl ketoneC6H12O
   786 Di-isopropyl etherC6H14O
   787 BenzaldehydeC7H6O
   788 AnisoleC7H8O
   789 m-Cresol C7H8O
   790 o-CresolC7H8O
   791 p-CresolC7H8O
   792 2-Methyl-5-hexen-3-yn-2-olC7H10O
   793 2-NorbornanoneC7H10O
   794 cis-2,3-Epoxybicyclo[2.2.1]heptaneC7H10O
   795 Norbornan-7-oneC7H10O
   796 1-Methoxy cyclohexeneC7H12O
   797 Bicyclo[2.2.1]heptan-7-olC7H12O
   798 cis-1,2-EpoxycycloheptaneC7H12O
   799 CycloheptanoneC7H12O


DHf: -31.9 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
m-Cresol
 H=-31.94 HR=NIST
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.39399059  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.39803518  1  118.2667127  1    0.0000000  0     2     1     0
  C     1.39653374  1  120.0491740  1   -0.0036464  1     3     2     1
  C     1.39631031  1  120.3639628  1   -0.0072780  1     4     3     2
  C     1.38893465  1  120.7516263  1    0.0114030  1     5     4     3
  C     1.49118587  1  119.3475635  1 -179.9822019  1     3     2     4
  O     1.35886092  1  122.1832432  1 -179.9863719  1     1     2     3
  H     1.08279499  1  121.1258159  1  179.9966930  1     2     1     3
  H     1.08597136  1  120.0334839  1 -179.9956194  1     4     3     5
  H     1.09030055  1  119.5765631  1 -179.9968537  1     5     4     6
  H     1.08553400  1  122.0827930  1 -179.9896661  1     6     5     4
  H     1.10039167  1  111.2501888  1  -59.4737276  1     7     3     2
  H     1.10038826  1  111.2303522  1  119.4141946  1     7     3    13
  H     1.09821933  1  112.8403308  1  120.2931066  1     7     3    14
  H     0.98683018  1  112.2410255  1   -0.0026023  1     8     1     2