PM7 Accuracy

methanol    736 Methanol

(Previous)     (Back)     (Next)         Geometry predicted using PM7

   

    #  Species Formula
   726 Carbon monoxide (Geo)CO
   727 HCO, cationHCO
   728 HCOHCO
   729 Formaldehyde (Geo)CH2O
   730 FormaldehydeCH2O
   731 CH2OH, cationCH3O
   732 CH2OH, radicalCH3O
   733 Methoxy, radicalCH3O
   734 Methoxy, anionCH3O
   735 Methanol (Geo)CH4O
   736 Methanol CH4O
   737 Lithium methoxide (Geo)H3LiCO
   738 Lithium methoxideH3LiCO
   739 BH3COH3BCO
   740 BH3CO (Geo)H3BCO
   741 Ketene (Geo)C2H2O
   742 KeteneC2H2O
   743 AcetaldehydeC2H4O
   744 Acetaldehyde (Geo)C2H4O
   745 Ethylene oxideC2H4O
   746 Ethoxy, anionC2H5O


DHf: -48.1 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.: 11.0 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.
  
 PM7
Methanol
 D=1.70 I=10.96 IR=LLNBS82 HR=C&P1970 H=-48.1 DR=NLM1967
  O     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.41404774  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09826783  1  103.7012189  1    0.0000000  0     2     1     0
  H     1.09460918  1  110.4444371  1  118.2350613  1     2     1     3
  H     1.09461281  1  110.4338562  1 -118.2105448  1     2     1     3
  H     0.97797663  1  110.0472084  1 -179.9953836  1     1     2     3