Collect. Czech. Chem. Commun. 1986, 51, 1373-1381

Prediction of higher inversion energy levels for isocyanamide H2NNC

Per Jensen and Manfred Winnewisser

Physical Chemistry Institute, Justus Liebig University, Heinrich-Buff-Ring 58, D-6300 Giessen, German Federal Republic


The lowest inversion energies of the pyramidal molecule isocyanamide H2NNC have been predicted using the semirigid invertor model. The calculation was based on an ab initio inversion potential function which we have refined by fitting it to the experimental data available for H2NNC. It is hoped that the predicted energies will make it possible to assign further transitions of H2NNC.