PM7 Accuracy

ethanol    749 Ethanol

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    #  Species Formula
   739 BH3COH3BCO
   740 BH3CO (Geo)H3BCO
   741 Ketene (Geo)C2H2O
   742 KeteneC2H2O
   743 AcetaldehydeC2H4O
   744 Acetaldehyde (Geo)C2H4O
   745 Ethylene oxideC2H4O
   746 Ethoxy, anionC2H5O
   747 Dimethyl ether (Geo)C2H6O
   748 Dimethyl etherC2H6O
   749 Ethanol C2H6O
   750 PropynalC3H2O
   751 AcroleinC3H4O
   752 Acrolein (Geo)C3H4O
   753 AcetoneC3H6O
   754 Acetone (Geo)C3H6O
   755 PropanalC3H6O
   756 Trimethylene oxideC3H6O
   757 IsopropanolC3H8O
   758 Methyl ethyl etherC3H8O
   759 PropanolC3H8O


DHf: -56.2 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 1.7 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.6 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  
 EF PM7
Ethanol
 D=1.69 H=-56.2 HR=C&P1970 I=10.6 IR=LLNBS82 DR=NLM1967 S=67.3 CP=15.68
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.52316998  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09830389  1  110.9087357  1    0.0000000  0     2     1     0
  H     1.09847508  1  110.8607114  1  118.0885100  1     2     1     3
  H     1.09372052  1  111.6727897  1 -120.9923621  1     2     1     3
  H     1.10420349  1  112.2733723  1   57.9969535  1     1     2     3
  H     1.10425184  1  112.2572838  1 -177.7790796  1     1     2     3
  O     1.42277463  1  104.7992177  1  -59.8967035  1     1     2     3
  H     0.97458720  1  110.2813770  1  179.9088417  1     8     1     2