A comparative study on vibrational, conformational and electronic structure of 1,2-dimethyl-5-nitroimidazole and 2-methyl-5-nitroimidazole

► Vibrational investigations of 1,2-dimethyl-5-nitroimidazole and 2-methyl-5-nitroimidazole were carried out. ► The stable geometry of the compounds was identified by conformational analysis. ► Energy, structure and thermodynamic properties were determined. ► The electrostatic potential, HOMO and LUMO energies were calculated. ► Effect of substituents on the skeletal frequencies has been analysed.