Spectroscopic analysis (FT-IR/FT-Raman) and molecular structure investigation on m-fluoronitrobenzene using hybrid computational calculations

► In this work, the FT-IR and FT-Raman spectra of m-fluoronitrobenzene are investigated. ► The geometrical parameters are calculated by DFT method with 6−31++G(d,p) and 6−311++G(d,p) basis sets. ► The vibrational structure of the compound due to the substitutions of Fl and NO2 is investigated. ► The electronic structure and the assignment of the absorption bands in the electronic spectra of steady compounds are discussed. ► Form the observation it is found that the calculated HOMO and LUMO energies showed the charge transfer.