The study of vibrations of 4-benzylpiperidine molecule through theoretical methods

In this study, configuration of 4-Benzylpiperidine molecule was determined and the optimized energy value of this configuration was calculated for different method and basis set. The geometrical parameters and vibrational frequencies of this configuration were theoretically calculated. Through the assignment of these frequencies, the Infraaed and Raman intensity was determined. The correlation graphs were drawn by comparing the theoretically calculated frequencies with the experimental ones. Comparisions among the calculation methods were made by means of these graphs. It was observed that the frequency calculations made by the BLYP method gave better results with compared to those made by the HF and B3LYP methods.