Abstract

Rajeev T. Ulahannan¹, R. Renjith¹, J. B. Bhagysree³, Hema Tresa Varghese² and C. Yohannan Panicker¹

The IR and Raman spectra of 4-chloro-3-methylphenol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated using Gaussian09 software. Calculations were performed by HF and DFT levels using the standard 6-31G* basis. The calculated wavenumbers (DFT) agree well with the observed wavenumbers. The data obtained from vibrational wavenumber calculations are used to assign vibrational bands found in the IR and Raman spectra of the title compound. The predicted infrared intensities, Raman activities and first hyperpolarizabilty are reported.

IR, Raman; DFT; HOMO; LUMO

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