Table of Contents
International Journal of Spectroscopy
Volume 2014, Article ID 649268, 7 pages
Research Article

Uniform versus Nonuniform Scaling of Normal Modes Predicted by Ab Initio Calculations: A Test on 2-(2,6-Dichlorophenyl)-N-(1,3-thiazol-2yl) Acetamide

1Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh 226007, India
2Department of Physics, Govt. D. P. G. College, Dantewada, Chhattisgarh 494449, India
3Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka 574199, India

Received 22 February 2014; Revised 14 May 2014; Accepted 14 May 2014; Published 10 July 2014

Academic Editor: Rolf W. Berg

Copyright © 2014 Ambrish K. Srivastava et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


A test on calculated vibrational modes of 2-(2,6-dichlorophenyl)-N-(1,3-thiazol-2yl) acetamide using ab initio density functional method has been performed. The calculated harmonic vibrational frequencies are scaled via two schemes, uniform, , and nonuniform, . Scaled vibrational modes are compared with experimental FTIR bands. A good correlation is shown between scaled frequencies with the correlation coefficient, . This clearly shows that both schemes efficiently reproduce observed spectrum. However, a close investigation of individual normal modes reveals that nonuniform scaling performs much better than uniform scaling especially in the high frequency region.