Abstract

Hema Tresa Varghese¹, J. B.Bhagysree³, Rajeev. T. Ulahannan²,  R. Renjith² and C. Yohannan Panicker²

The IR and Raman spectra of the title compound have been recorded and analyzed. The harmonic vibrational wavenumbers were calculated theoretically using Gaussian09 software package. Wavenumbers were calculated at HF and DFT levels. The observed wavenumbers were found to be in agreement with the calculated (DFT) values. The small differences between experimental and calculated vibrational modes are observed. It must be due to the fact that experimental results belong to solid phase and theoretical calculations belong to gaseous phase. The first hyperpolarizability, infrared intensities and Raman activities are reported.

urea; IR; Rama; DFT

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