The Study of vibrations of 1,6-diaminohekzan molecule through theoretical methods

In this study, the geometrical parameters and vibrational frequencies of1,6-diaminohekzan molecule are theoretically calculated in the most stablecondition with the Gaussian 98 W programme. Through the assignment ofthese frequencies, the Infrared and Raman intensities are determined. Thecorrelation graphs are iluistrated by comparing the theoretically calculatedfrequencies with the experimental ones. Some comparisions among thecalculation methods are given by means of these graphs. It is observed that thefrequency calculations by the B3LYP method give better results.