Molecular structure and vibrational spectra of 2-formyl benzonitrile by density functional theory and ab initio Hartree-Fock calculations

This work deals with the vibrational spectroscopy of 2-formyl benzonitrile. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) using standard HF/6-31G(d) and B3LYP/6-31G(d) methods and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. (C) 2007 Elsevier B.V. All rights reserved.