Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field

Claude Pouchan (1) , Michel Gelize-Duvignau

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Some energy levels up to 3500 cm-1 above the zero point energy have been calculated for difluoromethanimine CF2NH and its deuterated isotopmer CF2ND from a complete quartic force field computed at MP2/6-311G** level of theory. The results show a very good agreement with the most reliable fundamental experimental values, the mean deviations being found to be 5 and 6 cm-1 for the two molecules studied. Our complete quartic force field predicts or confirms the assignment of some overtones and combination bands in the medium IR region. © 2002 Elsevier Science B.V. All rights reserved.

Domaines: Chimie théorique et/ou physique

Claude Pouchan, Michel Gelize-Duvignau. Vibrational spectra of difluoromethanimine CF2NH calculated from an ab initio CI quartic force field. Journal of Molecular Structure: THEOCHEM, 2002, 594 (3), pp.173-178. ⟨10.1016/S0166-1280(02)00277-4⟩. ⟨hal-01598758⟩