Analysis of vibrational spectra of 5,6-dimethyl benzimidazole based on density functional theory calculations

The vibrational spectra of 5,6-dimethyl benzimidazole (5,6DBZ) have been computed using the standard B3LYP/6-311G** method and basis set combinations. The solid phase FT-IR and FT-Raman spectra were recorded in the region 4000-400 and 3500-100 cm(-1), respectively. A close agreement was achieved between the observed and calculated frequencies by employing normal coordinate calculations. The observed and simulated spectra were found to be well comparable.