Prediction of Vibrational Spectra by Computational Chemistry

Calculation of Gas Phase Infrared Spectra of Fluorinated Methane Molecules

Abstract

Vibrational frequencies and infrared intensities of methane and four fluorinated methane molecules in the gas phase have been calculated with the ab initio molecular orbital method using various combinations of basis set functions and electron correlation correction methods, and compared with corresponding experimental values. The best combination of basis set function and electron correlation correction method is recomended.