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The following xyz files were calculated by Vibread.exe, a program by Prof P. Lahti, using output from Gaussian90.

Select a calculated frequency from the list box above. Study the animation calculated for that vibrational mode.
Next, try to match this with a peak shown in the experimental spectrum. Finally, email me your assignments!

Note that the individual peak analysis gives the computed vibrational peak positions, which are typically overestimated by about 18-22%!

A ZIP file containing all the calculated XYZ files is available.
Created and maintained by Robert John Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.
Created 2nd December 1998. Last modified 28th April 2000.

URL: http://wwwchem.uwimona.edu.jm:1104/spectra/iranim/13dimxbz/chimeir1.html