An ab initio study on the geometries and vibrational frequencies of hydrazoic acid and methyl azide

The geometric parameters for hydrazoic acid and methyl azide were optimized at the HF/6-31G** and MP2/6-31G** levels and the vibrational frequencies of the compounds were calculated by use of these optimized geometries. The experimental frequencies an assigned on the basis of the calculated results. The effects of deutero-substitution and substitution of hydrogen in HN3 by a methyl group are also discussed. (C) 1998 Elsevier Science B.V. All rights reserved.