DFT Calculation of Vibrational Frequencies of Benzaldehyde

Abstract

To benchmark the theoretical method, benzaldehyde was taken for the study of its electronic and spectral properties. A theoretical method such as B3LYP 861-IF/ dunning basis set methods were used for this purpose. Dipole moment value for benzaldehyde obtained by B3LYP was found to the closer to the experimental value. The vibrational frequency for the carbonyl group of benzaldehyde was found to be 1780.35 cm-1 by B3 LYP method that is closer to the experimental frequency of the same functional group.