The study of vibration of 1,7-diaminoheptane molecule through theoretical methods

In the present study, the geometrical parameters and vibrational frequencies of 1,7-diaminoheptane molecule were calculated theoretically optimizition So in the most stable condition with the Gaussian 03 programme. Through the assignment of these frequencies, the Infared and raman intensities were determined. The correlation graphs were drawn by comparing the theoretically calculated frequencies with the expermental 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 1,7-diaminmoheptane, the geometrical parametres 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 1,7-diaminoheptane molecule.Key Words : 1,7-diaminoheptane, Infrared, Raman, BLYP, B3LYP, HF