Vibrational (FT-IR and FT-Raman) spectra and quantum chemical studies on the molecular orbital calculations, chemical reactivity and thermodynamic parameters of 2-chloro-5-(trifluoromethyl) aniline

► Vibrational spectroscopic studies of 2-chloro-5-(trifluoromethyl) aniline were carried out. ► HOMO-LUMO energy gap, electrostatic potential and thermodynamic parameters were performed. ► NBO analysis provides information about delocalization of charge and electron density of atoms. ► Theoretical spectrograms were simulated and compared with the experimental FT-IR and FT-Raman. ► Correlations of temperature dependence thermodynamic parameters were studied.