A density functional study of tetranitromethane

Abstract

The structure and vibrational frequencies are calculated for tetranitromethane in conjunction with a 6-31G* basis set. The structural parameters obtained from density functional theory are compared to the more conventional SCF and MP2 methods and to experimentally determined values. It was found that molecular geometries were best calculated using MP2, local and hybrid density functional methods. The non-local density functional methods produced unacceptably long values for the C–N bonds. Hybrid density functional theory produced the best vibrational frequencies when they were scaled with the factors proposed by Wong.