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Prediction and Analysis of IR Spectra using Unified Group Theory.pdf Public

We studied Standard and Unified group theories. Using a combination of Unified group theory and computer aided analysis, Gaussian09 [1] with GaussView [2] as a GUI and MOLVIB [3], we derived PED (potential energy distribution) data for molecular vibrations. We assigned IR spectra for three molecules: H2O, COCl2 and CH3NH2.