The Fourier Transform Infrared (FTIR) and FT-Raman spectra of 4-methyl-3-nitrobenzoic acid have been recorded in the range 4000-400 cm −1 and 3500-50 cm −1 , respectively. The optimized geometry of the molecule, its vibrational frequencies along with corresponding intensities have been computed using the Density Functional Theory (DFT) employing B3LYP/6-311++G basis set. The scaled values of harmonic vibrational frequencies obtained in the computations have been compared with their experimental counter parts. The scaling factors have been refined to reproduce the frequencies with an RMS error of 11.68 cm −1 between the experimental and computed frequencies. The theoretically constructed spectra agree satisfactorily with those of experimental spectra. First order hyperpolarizability constants have also been evaluated.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.