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The structures, energies and vibrational frequencies of H 2 N-NO 2  and H 2 N-NO have been calculated at HF, MP2(FC), MP2(FULL) and CISD levels of theory using a polarized triple-zeta 6-311+G(d,p) basis augmented with a diffuse function. In addition, the structures and energies were also computed at the QCISD(T)/6-311+G(d,p) level of theory. The structure and bonding in H 2 N-NO 2  and H 2 N-NO is discussed on the basis of a Natural Bond Orbital Analysis (NBO analysis) and in addition based on qualitative valence bond (VB) considerations.

Ab initio Calculations and Qualitative Valence Bond Considerations for H 2 N-NO 2 (Nitramide) and H 2 N-NO (Nitrosamine)