Quantum mechanical study of the structure and vibrational spectroscopic (FT-IR and FT-Raman), first-order hyperpolarizability, NBO and HOMO−LUMO studies of 4-bromo-3-nitroanisole

► The FT-IR and FT-Raman spectra of 4-bromo-3-nitroanisole were analyzed. ► The calculations were carried out for 4-bromo-3-nitroanisole at HF and B3LYP methods. ► Thermodynamic properties were determined at various temperatures.