A number of interpreted spectra are available for interactive Jmol/JSpecView display
(IR) --- (R) --- overlay the two --- split overlay

Toggle Grid Toggle Coordinates Reverse plot

The IR and Raman spectra were all simulated at WebMO.net using Gaussian. Calculations generally took under 30 seconds of processing time so easily fit into the allowed maximum limit. The line widths were set to 8 cm-1 and data exported as JCAMP-DX files in X,Y simple format. These were then converted to DIFDUP compression form using JSpecView.

Jmol was used to read the downloaded "tar" and generate the XYZVib files.

P(CN)3 belongs to the C3v point group.

Character table for C3v point group
E 2C3 (z) v linear,
A1 1 1 1 z x2+y2, z2
A2 1 1 -1 Rz
E 2 -1 0 (x, y) (Rx, Ry) (x2-y2, xy) (xz, yz)


Copyright © 2018 by The Department of Chemistry, UWI, Jamaica, all rights reserved.

Created and maintained by Prof. Robert J. Lancashire,
The Department of Chemistry, University of the West Indies,
Mona Campus, Kingston 7, Jamaica.

Created March 2018. Links checked and/or last modified 2nd March 2018.
URL http://wwwchem.uwimona.edu.jm/spectra/jsmol/demos/DCE.html