Re: [AMBER] converting vibrational frequency

From: David A. Case <case.biomaps.rutgers.edu>
Date: Mon, 1 Jun 2009 12:39:32 +0100

On Mon, Jun 01, 2009, aneesh cna wrote:
>
> Can anyone help me in converting vibrational frequencies (
> in cm**-1) to kJ mol**-1 A**-2 and/or kJ mol**-1 rad**-2 ?

These are not equivalent units. It looks like you are confusion frequencies
(expressed as wavenumbers, essentially a unit of energy) with force constants.

...dac


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Received on Tue Jun 02 2009 - 01:08:38 PDT
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