Theoretical investigation of the structures and electron affinities of NCO and NCS isomers, CH₂NCH₂, and CH₂N

The optimized geometries and vibrational frequencies of neutral and anionic NCO and NCS isomers, CH₂NCH₂, and CH₂N are reported at the SCF level employing the 6-31G* basis set. NCO, CNO, and CON are found as minima for the neutral NCO isomers. For the anions, only NCO^- and CNO^- are stable structures. In case of the NCS isomers, only NCS and CNS are minima for neutral and anionic species. The adiabatic electron affinities and vertical detachment energies are determined at the MP2/6-31+G*//6-31G* + ZPE level. The results are in excellent agreement with recent experimentally derived data reported for NCO, NCS, CH₂NCH₂, and CH₂N.