Subject: Scaling of vibrational frequencies

From: Peter Gedeck <[email-masked]>
Date: Mon, 19 Dec 1994 12:17:29 +0100 (NFT)

Hello,

this time I would like to ask, why vibrational frequencies are usually 
scaled by a factor (0.89-0.9)? 

As far as I know, this is independent of the calculational method used  
(ab-initio or semiempirical). So, is it a deficiency of the theoretical 
approach or is it just a question of the accuracy of the calculation? 

I'm looking forward to hear any comments or pointers to literature 
dealing with this question.

Peter

Peter Gedeck
Inst. f. Physikalische Chemie I
Egerlandstrasse 3
91058 Erlangen
Germany

Tel: ++9131 - 85 7335  Fax: ++9131 - 85 8307
E-Mail: [email-masked]
WWW: http://pctc.chemie.uni-erlangen.de/~gedeck/gedeck.html