Raman Spectrum of carbon chains: How to identify the vibrational modes

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12:54:35 PM PDT - Mon, Jun 6th 2016

SOLUTION

One can identofy the vibrational modes, for example, by using the software package avogadro. If you run a nwchem calculation as such, let's sya:

   nwchem ir_frequencies.nw > slurm.out

the results will be stored in slurm.out, so now you can use avogadro as such:

   

   avogadro input_structure.xyz slurm.out

And the vibrational frequnecies will be automatically displayed. Note that the file has to have a 'out' extension otherwise avogadro will not read it