Spectroscopic (FT-IR and FT-Raman) studies, NBO, HOMO-LUMO, NMR analyses and thermodynamics functions of 5-bromo-2-methoxybenzaldehyde

► FT-IR and FT-Raman spectra of 5-bromo-2-methoxybenzaldehyde recorded and analyzed. ► HOMO-LUMO, NBO and chemical reactivity were performed. ► Molecular electrostatic potential of 5-bromo-2-methoxybenzaldehyde was calculated.