Density functional theory calculations and vibrational spectra of p-bromonitrobenzene

FT-IR and FT Raman spectra of p-bromonitrobenzene (p-BNB) have been recorded in the region 4000-400 cm(-1) and 4000-50 cm(-1), respectively. The molecular structure, geometry optimization, vibrational wavenumbers have been investigated. The spectra were interpreted with the aid of normal coordinate analysis based on the density functional theory (DFT) using the standard B3LYP/6-31G method and basis set combination and was scaled using multiple scale factors yielding good agreement between observed and calculated wavenumbers. The results of the calculations are applied to simulate infrared and Raman spectra of the title compound which showed reasonable agreement with the observed spectra. Copyright (C) 2009 John Wiley & Sons, Ltd.