1Department of Physics, TKM College of Arts and Science, Kollam, Kerala (INDIA)
2Department of Physics, Fatima Mata Natinal College, Kollam, Kerala (INDIA)
3Department of Physics, St. Thomas's College, Thrissur, Kerala (INDIA)
FT-IR and FT-Raman spectra of 1-benzylpiperazine were recorded and analyzed. The vibrational wavenumbers were computing at B3LYP/6-31G* level. The data obtained from theoretical calculations are used to assign vibrational bands obtained experimentally. The results indicate that B3LYP method is able to provide satisfactory results for predicting vibrational frequencies and structural parameters. The geometrical parameters, the predicted infrared intensities and Raman activities are reported