Abstract
Density Functional Theory methods (BLYP, B3PW91, and B3LYP) with the 6-311G (d,p) basis set were used to calculate the molecular structure, vibrational frequencies and infrared intensities of the title compound. A comparison between the calculated geometric parameters and the corresponding single-crystal X-ray structure data of the title compound was performed. It was observed that the harmonic vibrations, calculated for this compound by the B3LYP/6-311G (d,p) method, are in good agreement with the experimental IR and Raman spectral data (RMSmol = 9.63). Also, the theoretical vibrational spectra of the title compound were evaluated by PEDs, using the SQM 2.0 program. Among the investigated methods, a general better performance of B3LYP was calculated by the aid of PAVF 1.0 program.
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