Subject: calculated IR frequencies

From: pop14848 <[email-masked]>
Date: Tue, 17 Dec 2002 11:32:19 +0100

Hi,

can someone point me to a paper discussing calculated IR frequencies vs. experimental frequencies? I am not intersted in differences between DFT and HF/MP2 calculations but the general reasons of the overestimated IR-frequencies due to harmonic fundamentals instead of anharmonicity aswell as too short bond-length (in HF calcilations) etc.
In fact a paper not only disussion a mediate factor of about 0.9 but also discussing the difference of this factor from calculated frequence to frequence in one molecule would be perfekt (like 0.90 for one one normal mode, 0.93 for the next)

Thanks in advance

Eike Huebner