Accuracy

p-cresol    788 p-Cresol

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    #  Species Formula
   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-CresolC7H8O
   787 o-CresolC7H8O
   788 p-Cresol C7H8O
   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
   797 2,4-Dimethyl 3-pentanoneC7H14O
   798 2-Methyl cis-cyclohexanolC7H14O


ΔHf: -29.9 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
p-Cresol
 H=-29.94 HR=NIST
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.36059043 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39389099 +1  122.5653575 +1    0.0000000 +0     2     1     0
  C     1.39423312 +1  118.2521442 +1 -179.9833173 +1     3     2     1
  C     1.39509425 +1  120.6200697 +1   -0.0009395 +1     4     3     2
  C     1.40138018 +1  119.8600855 +1   -0.0161784 +1     5     4     3
  C     1.38762673 +1  120.6532872 +1    0.0147620 +1     6     5     4
  C     1.49122689 +1  120.6895451 +1  179.9833420 +1     5     4     6
  H     0.98647236 +1  112.0694630 +1   -0.0070330 +1     1     2     3
  H     1.08381459 +1  121.1640799 +1  179.9942111 +1     3     2     4
  H     1.08916061 +1  119.3616612 +1  179.9957914 +1     4     3     5
  H     1.08937471 +1  119.6198222 +1  179.9975064 +1     6     5     7
  H     1.08670989 +1  121.8630584 +1 -179.9961143 +1     7     6     5
  H     1.10001893 +1  111.3143869 +1  120.5055908 +1     8     5     4
  H     1.10003128 +1  111.2881107 +1  119.6290803 +1     8     5    14
  H     1.09784983 +1  112.7687765 +1  120.1804240 +1     8     5    15