PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

phenol    781 Phenol

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    #  Species Formula
   771 C-C-C-C-C-O (Geo)C5O
   772 2,3-Dihydro-5-methyl-furanC5H8O
   773 2-EthylacroleinC5H8O
   774 3,4-Dihydro-2H-pyranC5H8O
   775 3-Penten-2-oneC5H8O
   776 CyclopentanoneC5H8O
   777 Diethyl ketoneC5H10O
   778 TetrahydropyranC5H10O
   779 t-Butyl methyl etherC5H12O
   780 Phenoxy, anionC6H5O
   781 Phenol C6H6O
   782 4-Methyl-3-penten-2-oneC6H10O
   783 CyclohexanoneC6H10O
   784 Methyl neopentyl ketoneC6H12O
   785 Di-isopropyl etherC6H14O
   786 BenzaldehydeC7H6O
   787 AnisoleC7H8O
   788 m-CresolC7H8O
   789 o-CresolC7H8O
   790 p-CresolC7H8O
   791 2-Methyl-5-hexen-3-yn-2-olC7H10O


ΔHf: -23.0 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.5 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
  
 NOINTER NOXYZ PM7
Phenol
 D=1.45 HR=C&P1970 H=-23.04 DR=NLM1967
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.35942368 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.39552552 +1  122.3886933 +1    0.0000000 +0     2     1     0
  C     1.39957282 +1  122.5486885 +1 -179.9976759 +1     2     3     1
  C     1.39382430 +1  118.0580635 +1  179.9992589 +1     3     2     1
  C     1.38927413 +1  118.1090659 +1 -179.9959763 +1     4     2     1
  C     1.39309646 +1  120.5199153 +1    0.0103948 +1     5     3     2
  H     0.98706849 +1  112.1936001 +1    0.0042430 +1     1     2     3
  H     1.08333865 +1  121.1993330 +1   -0.0024058 +1     3     2     1
  H     1.08632698 +1  119.9610242 +1    0.0011911 +1     4     2     1
  H     1.08972376 +1  119.5590059 +1 -179.9956665 +1     5     3     2
  H     1.08986948 +1  119.6920109 +1 -179.9968495 +1     6     4     2
  H     1.08659157 +1  119.9841714 +1 -179.9947462 +1     7     5     3