Analysis of IR and Raman Spectra of Isatin

Abstract

The FT-IR and FT-Raman vibrational spectrum of Isatin is noted in wavelength 4000-100 cm−1. A complete vibrational spectral investigation has been performed and based on the fundamental modes the position of peak and relative intensities were assigned.The optimized molecular geometry, vibrational frequencies, atomic charges, dipole moment, rotational constants and several thermodynamic parameters in the ground state of the molecule were calculated using ab initio Hartree-Fock (HF) methods using different basis sets. The wave number obtained from FT-IR and FT-Raman spectral analysis were used to calculate the different modes of vibration and all wave numbers were in the expected range.