From owner-chemistry@ccl.net Mon Mar 20 15:30:00 2006
From: "Marcin Krol mykrol[-]cyf-kr.edu.pl" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL: Scaling frequency in PCM
Message-Id: <-31244-060320132640-15350-070kFbdsCnN5V6NYnQ5SvQ ~ server.ccl.net>
X-Original-From: Marcin Krol <mykrol\a/cyf-kr.edu.pl>
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Date: Mon, 20 Mar 2006 18:30:12 +0100 (MET)
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Sent to CCL by: Marcin Krol [mykrol||cyf-kr.edu.pl]
Dear All,

I am running frequency calculations in CPCM/HF/6-31+G(d) and I wonder what
the scaling factor could be. I probably cannot use 0.9163 advised for
vacuum HF/6-31+G(d) calculations. Is it then better not to use the
sacling factor at all? What I
want from freq calculations is ZPE to get free energies of different
tautomers of the same molecule in water. Since I am interested in relative
stabilities of tautomers and scaling factor is probably not so important
(ZPEs will be pretty the same anyway). Or am I wrong?

Thank you in advance for your suggestions
Best regards
marcin