Accuracy

acetaldehyde    740 Acetaldehyde

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


ΔHf: -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