Structures and thermodynamic stabilities of the C2H4O isomers: Acetaldehyde,vinyl alcohol and ethylene oxide

Ab initio molecular orbital theory with a sequence of basis sets ranging from minimal to triple zeta plus polarization and with electron correlation incorporated using Möller-Plesset perturbation theory terminated at third order (MP3) is used to examine the structures and relative energies of the C₂H₄O isomers, acetaldehyde, vinyl alcohol and ethylene oxide. Acetaldehyde is indicated to be the most stable isomer with vinyl alcohol lying 45 kJ mol^–1 and ethylene oxide 114 kJ mol^–1 higher in energy. The theoretical structures and energies are in reasonable agreement with the best available experimental data.