A Gaussian-2 study of isomeric C2H2N and C(sub 2)H(sub 2)N(super +)

A new Gaussian-2 method incorporating the energy correction due to spin contamination has been used in studying the structures and energetics of C2H2N and C(sub 2)H(sub 2)N(super +) isomers. The heat of reaction(sub f298) obtained with the new technique shows good agreement with existing data. However, the results for CH2NC and CH(sub 2)NC(super +) as well as for c-NCHCH and c-NCHCH+ do not agree with available experimental data. CH2NC may be the product of the reaction between the nitrogen atom and the vinyl radical based on the ionization energies of the C2H2N isomers.