FT-IR and FT-Raman, UV spectroscopic investigation of 1-bromo-3-fluorobenzene using DFT (B3LYP, B3PW91 and MPW91PW91) calculations

► The FT-IR and FT-Raman spectra of 1-bromo-3-fluorobenzene molecule have been recorded. ► The vibrational frequencies in the ground state are evaluated using DFT method. ► In this method, the 6-31++G(d,p) and 6-311++G(d,p) basis sets are used. ► The complete data of this title compound provide some useful information for the study of substituted benzenes. ► The influence of bromine and fluorine atom on the geometry of benzene and its normal modes of vibrations has also been discussed.