Accuracy

m-cresol    786 m-Cresol

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


ΔHf: -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