Vibrational spectroscopic studies and ab initio calculations of 3-Nitroacetanilide

A complete vibrational spectrum analysis of 3-Nitroacetanilide is performed. The wavenumbers are calculated on the basis of ab initio theory using Hartree-Fock/6-31G(*) basis set. The predicted infrared intensities and Raman activities are reported. The red shift of the NH stretching wavenumber indicates the weakening of the N-H bond resulting in proton transfer to the neighbouring oxygen atom. The calculated first hyperpolarizability is comparable with the reported values of similar derivatives and is an attractive object for future studies of non linear optics.