Vibrational Spectroscopic Study of Gas Phase Nitromethane

摘要

This article discusses both structure and vibrational spectrum of nitromethane in gas phase. The density functional theory method, B3LYP and the split valence 3-21G(d,p) basis set were together used in this study. The assignment of calculated vibrational spectrum was presented. Among the 15 calculated modes there are 7 modes nearly inactive as their infrared intensities tend to zero. The calculated modes showed that, both CH3 deformation and NO2 symmetric stretching are the characteristic bands for nitromethane.