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

Abstract EN

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, νscaled=0.9648νcalculated, and nonuniform, νscaled=22.1+0.9543νcalculated.

Scaled vibrational modes are compared with experimental FTIR bands.

A good correlation is shown between scaled frequencies with the correlation coefficient, R2=0.99638-0.99639.

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.