PM7 Accuracy

acetaldehyde    743 Acetaldehyde

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    #  Species Formula
   733 Methoxy, radicalCH3O
   734 Methoxy, anionCH3O
   735 Methanol (Geo)CH4O
   736 MethanolCH4O
   737 Lithium methoxide (Geo)H3LiCO
   738 Lithium methoxideH3LiCO
   739 BH3COH3BCO
   740 BH3CO (Geo)H3BCO
   741 Ketene (Geo)C2H2O
   742 KeteneC2H2O
   743 Acetaldehyde C2H4O
   744 Acetaldehyde (Geo)C2H4O
   745 Ethylene oxideC2H4O
   746 Ethoxy, anionC2H5O
   747 Dimethyl ether (Geo)C2H6O
   748 Dimethyl etherC2H6O
   749 EthanolC2H6O
   750 PropynalC3H2O
   751 AcroleinC3H4O
   752 Acrolein (Geo)C3H4O
   753 AcetoneC3H6O


DHf: -39.7 kcal/mol,     REF: J. O. Cox, G. Pilcher, "Thermochemistry of Organic and Organometallic Compounds," Academic Press, New York, N.Y., 1970.
Dipole: 2.7 Debye,     REF: R. D. Nelson, D. R. Lide, A. A. Maryott, Nat. Stand. Ref. Data Set., Natl. Bur. Stand. No. 10 (1967).
I.P.: 10.2 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.
  
 NOINTER NOXYZ PM7
Acetaldehyde
 DR=NLM1967 I=10.21 IR=LLNBS82 D=2.69 HR=C&P1970 H=-39.73
  C     0.00000000  0    0.0000000  0    0.0000000  0     0     0     0
  C     1.49846220  1    0.0000000  0    0.0000000  0     1     0     0
  H     1.09799693  1  111.3814698  1    0.0000000  0     2     1     0
  H     1.09814287  1  111.3180172  1  120.0831481  1     2     1     3
  H     1.10088737  1  111.7021989  1 -120.0000508  1     2     1     3
  H     1.09750371  1  117.2113115  1  -59.4808390  1     1     2     3
  O     1.20552792  1  122.1721077  1  120.5255821  1     1     2     3