Theoretical invertigation of the structure and vibrational spectra of N-pentylamine molecule

In this study, the geometrical parameters and vibrational frequences of N-pentylamine molecule were theoretically calculated by using Gaussian 03 programme, Hartree-Fock (HF) theory, B3LYP and BLYP functionals of the Density Functional Theory (DFT) theory. 6-31 basis set was used in these calculations. Through the assignment of these frequencies, the infrared intensities were determinated. The correlation graphs were illuistrated by comparing the theoretically calculated frequencies with the experimental frequencies. Some comparisons among the calculation methods were made by means of these graphs. It is observed that the frequency calculations by the HF method give better results.