The analysis of nitrobenzene and nitropyridines vibrational spectra has been performed for free molecule and in water, ethanol and benzene solution using DFT/B3LYP method with 6-3 1 G*(**) basis set. Solvent influence on the nitrobenzene characteristical spectral parameters behavior was found. Assignment for vibrations of nitropyridines is given.

A pattern for calculating vibrational spectra of organophosphorus compounds within the framework of the DFT/b3LYP method has been described using sarin and soman molecules as examples.

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