화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.103, No.51, 11366-11377, 1999
Scaling factors for the prediction of the frequencies of the ring modes in benzene derivatives
The performance of semiempirical, ab initio, and density functional methods in calculating and describing the vibrational frequencies of benzene and several derivatives was determined. Different levels were used. The normal modes of the ring were characterized by the magnitude and direction of the displacement vector. Two new procedures of scaling the frequencies were presented. Scaling factors were determined at different levels. A significant reduction in the predicted frequencies of the ring modes of several benzene derivatives was obtained over the one-factor overall scaling procedure.