Prediction of Vibrational Spectra by Computational Chemistry

Calculation of Liquid Phase Infrared Spectra of Dichloromethane Molecule

Abstract

Vibrational frequencies and infrared intensities of dichloromethane CH2Cl2 molecule in the liquid phase have been calculated with the ab initio molecular orbital method using many combinations of basis set functions, electron correlation correction methods, and solvent effect correction methods, and compared with experimental values. Recommended combination of computational methods was proposed for frequency, but infrared intensity could not be reproduced.