Abstract

Y. Sheena Mary¹, C.Yohannan Panicker²* and Hema Tresa Varghese¹

The IR and Raman spectra of 4-nitropyrocatechol have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian03 software. Calculations were performed by the DFT level using the standard 6-31G* basis. The calculated wavenumbers 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 and Raman activities are reported.

IR; Raman; DFT; Nitropyrocatechol

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