Scaling factors for the prediction of vibrational spectra. II. The aniline molecule and several derivatives

The structure of aniline was studied by semiempirical, ab initio, and density functional methods. Complete geometry optimization of the minimum energy structure and of the transition states for internal rotation and inversion of the amino group was carried out using several levels. The performance of the different methods in calculating and describing the vibrational frequencies of aniline was determined. The normal modes were characterized by the magnitudes and direction of the displacement vectors. Three procedures were used to obtain the scaled frequencies, two of them new, using specific scale factors and scaling equations from the benzene molecule. The errors obtained were compared with those calculated through other standard procedures. A reassignment of several bands was made. A comparison of the cost-effective method and procedure of scaling was carried out. (c) 2005 Wiley Periodicals, Inc.