Ceilidh ... How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?,

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How practically to use given tables VIBRATIONAL-ENTROPY DECOMPOSITION ?,

Thanks to Slava that he has told to me what numbers are these in column CONTRIBUTION :

http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C35d7f1aa6eEV-7730-1159-00.htm
http://classic.chem.msu.su/cgi-bin/ceilidh.exe/gran/gamess/forum/?C3b27829a89M9-7731-919+00.htm
---------------------------------
VIBRATIONAL-ENTROPY DECOMPOSITION
---------------------------------

FREQUENCY ENTROPY %-CONTRIBUTION
--------- ------- --------------
30.48 5.798 7.71
40.34 5.242 6.97
45.90 4.987 6.63
53.18 4.695 6.25
[…]
3741.05 0.000 0.00
3763.86 0.000 0.00
3777.52 0.000 0.00
3779.85 0.000 0.00

But I asked, not what is it, and how practically these numbers can be used and asked two questions:

1. How to use the these tables for the characteristic of the calculated frequencies in IR-spectrum?
2. What, for example, means, that the contribution OH-groups (with frequencies > 3500) in entropy is so
small ?!

Unfortunately, I have not received the answers to my questions.
Perhaps, participants of the Forum will help me.

With regards,
Alexandr

Mon Mar 21 '11 5:14pm

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