From owner-chemistry -x- at -x- ccl.net Wed Nov 10 10:22:01 2010
From: "Italo Anjos italocurvelo!^!gmail.com" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL: Imaginary frequencies
Message-Id: <-43124-101110094223-15841-sNJ1RYg7iYXabE68OhbORg : server.ccl.net>
X-Original-From: Italo Anjos <italocurvelo:_:gmail.com>
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Date: Wed, 10 Nov 2010 11:42:14 -0300
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Sent to CCL by: Italo Anjos [italocurvelo%%gmail.com]
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Hi all,

I'm facing some troubles with imaginary frequencies. But I noticed those
frequencies seem to be related to free rotation of methyl groups. I tried
using a low-level theory and basis and then using a higher-level one but for
some molecules the imaginary frequencies still persist. How can I get rid of
these '*rotational*' imaginary frequencies? Do they really mean the molecule
is not in a minimum or can only the *vibrational* frequencies confirm that?

I appreciate any help.

With regards,

Italo

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Hi all,<br><br>I&#39;m facing some troubles with imaginary frequencies. 
But I noticed those frequencies seem to be related to free rotation of 
methyl groups. I tried using a low-level theory and basis and then using
 a higher-level one but for some molecules the imaginary frequencies 
still persist. How can I get rid of these &#39;<i>rotational</i>&#39; imaginary frequencies? Do they really mean the molecule is not in a minimum or can only the <i>vibrational</i> frequencies confirm that?<br>
<br>I appreciate any help.<br><br>With regards,<br><br>Italo<br>

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