# CCL: translational and rotational mode frequencies

*From*: "Mozhdeh Mohammadpour"
<Mozhdehmohammadpour::gmail.com>
*Subject*: CCL: translational and rotational mode frequencies
*Date*: Thu, 21 Sep 2017 02:16:15 -0400

Sent to CCL by: "Mozhdeh Mohammadpour" [Mozhdehmohammadpour ..
gmail.com]
Dear CCLers
Recently I encounter a paper with a table reporting translational and
rotational in addition with vibrational frequencies, since they need these
frequencies to construct partition functions. Actually there were no clues
on using solid state calculations and just reported some abinitio
calculations for a finite molecular cluster interacting with H2. I wonder
how could be possible to calculate translational and rotational mode
frequencies from first principle calculations?
Thanks in advance,
Mozhdeh
P.S. the table I mentioned above is like this:
Functional omega(H2 X) cm-1
PBE0 208, 224, 275, 145, 617, 4200
mozhdehmohammadpour _ gmail.com