Using Chime for IR and Raman
This is a little info for those in CHEM 302 and CHEM 381 at Augustana College Spring 2000. I modeled this page after Robert J. Lancashire, Paul M. Lahti, and Eric Motyka page on the Chime and IR Spectroscopy. Visit their site for more information. Also feel free to take a look at my code and make your files work. However, please provide a link to my page when you do so.
The method I used you must have:
1) Spectra in JDX format
2) PDB chime file for the molecule
3) XYZ files for the vibrational modes (if these are not in sync with the pdb file you will get some weird vibrations)
**********I used Hyper chem to draw the carbon tetrachloride and then optimized and performed a frequency calculation in Gaussian 98 (use the HF/6-31G(d) bases set or you wont get Raman intensities). I obtained used xvibs 6.0 to convert the gaussian output file to .xyz file controling the amplitude of the vibration (0.4). I understand that VIBREAD can convert hyperchem output files but I have not used that method yet.************
Carbon Tetrachloride- CCl4
Animated vibrations include IR: 794 Raman: 770, 454, 312, 220
Left click on peak to observe vibrational mode. To zoom-in click and drag, then click and drag again to zoom-out.
For display option for the molecule right click on the molecule