Vibrational fundamentals and natural bond orbitals analysis of some tri-fluorinated benzonitriles in ground state

► Our research work presents FTIR and Raman spectra of 2,3,4-, 2,3,6-, 2,4,5- and 3,4,5-tri-fluorobenzonitriles. ► In the present work we have employed SQMFF and several misassignments found in earlier works. ► We have calculated Raman spectra at different temperatures and with different exciting frequencies and compared the results. ► Red or blue shifts found in the characteristic frequencies are discussed using NBO.