The solid phase FT-IR and FT-Raman spectra of 2, 3-Dichloro-5-Trifluoromethyl pyridine (2, 3-DC5TFMP) have been recorded in the regions 4000-400cm-1 and 3500-100cm-1, respectively. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present sample are theoretically examined by means of B3LYP 6-311G ++ basis set. Besides, reliable vibrational assignments made on the basis of potential energy distribution. A close agreement was achieved between the observed and calculated frequencies by refinement of the scale factors. HOMO and LUMO analysis shows that charge transfer happens within the molecule. Mullikan investigation and the first order molecular hyperpolarizability of the compound were estimated. The UV-Vis spectrum and 1H and 13C NMR chemical shifts of the molecule were studied. Furthermore, Thermodynamic properties, NLO and MESP were likewise assessed and interpreted. Comparison of simulated spectra with the experimental spectra gives significant information about the ability of the computational technique to portray the vibrational modes.