The study of vibration of 1,4-diaminobutane molecule through theoretical methods

In this study, the geometrical parameters and vibrational frequencies of 1,4-diaminobutane molecule were calculated theoretically in the most stable condition with the Gaussian 98 W programme. Through the assignment of these frequencies, the Infrared and Raman intensities were determined. The correlation graphs were drawn by comparing the theoretically calculated frequencies with the experimental ones. Comparisons among the calculation methods were made by means of these graphs. Moreover, adding to N atoms bonded Cl and Br atoms in place of H atoms in 1,4-diaminobutane, the geometrical parameters and vibrational frequencies of these molecules were calculated theoretically for the first time. The correlation graphs were drawn by comparing these theoretically calculated frequencies with the experimental frequencies of 1,4-diaminobutane molecule.