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 20 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.
pyrazine C4N2H4 belongs to the D2h point group.
Character table for D2h point group
|
E |
C2 (z) |
C2 (y) |
C2 (x) |
i |
σ (xy) |
σ (xz) |
σ (yz) |
linear,
rotations |
quadratic |
| Ag |
1 |
1 |
1 |
1 |
1 |
1 |
1 |
1 |
|
x2, y2, z2 |
| B1g |
1 |
1 |
-1 |
-1 |
1 |
1 |
-1 |
-1 |
Rz |
xy |
| B2g |
1 |
-1 |
1 |
-1 |
1 |
-1 |
1 |
-1 |
Ry |
xz |
| B3g |
1 |
-1 |
-1 |
1 |
1 |
-1 |
-1 |
1 |
Rx |
yz |
| Au |
1 |
1 |
1 |
1 |
-1 |
-1 |
-1 |
-1 |
|
|
| B1u |
1 |
1 |
-1 |
-1 |
-1 |
-1 |
1 |
1 |
z |
|
| B2u |
1 |
-1 |
1 |
-1 |
-1 |
1 |
-1 |
1 |
y |
|
| B3u |
1 |
-1 |
-1 |
1 |
-1 |
1 |
1 |
-1 |
x |
|
| Mode |
Symmetry |
Frequency (cm-1) |
IR Intensity |
Raman Intensity |
| 24 |
AG |
3273.1294 |
0 |
345.9312 |
| 23 |
B3U |
3268.9481 |
28.0616 |
0 |
| 22 |
B2U |
3251.754 |
7.072 |
0 |
| 21 |
B1G |
3250.9838 |
0 |
147.3992 |
| 20 |
AG |
1609.8611 |
0 |
28.9859 |
| 19 |
B2U |
1540.4934 |
11.2707 |
0 |
| 18 |
B1G |
1492.0664 |
0 |
6.964 |
| 17 |
B3U |
1465.4849 |
38.5855 |
0 |
| 16 |
B1G |
1251.3391 |
0 |
4.5762 |
| 15 |
AG |
1241.235 |
0 |
7.6485 |
| 14 |
B3U |
1125.9481 |
31.3704 |
0 |
| 13 |
AU |
1119.4454 |
0 |
0 |
| 12 |
B3G |
1102.3029 |
0 |
1.011 |
| 11 |
B2U |
1085.5717 |
22.9056 |
0 |
| 10 |
B2G |
1056.1017 |
0 |
2.3413 |
| 9 |
B2U |
958.0074 |
27.4273 |
0 |
| 8 |
B1U |
932.6357 |
42.1408 |
0 |
| 7 |
AG |
870.1598 |
0 |
47.19 |
| 6 |
B3G |
859.451 |
0 |
0.8159 |
| 5 |
B1G |
713.785 |
0 |
7.924 |
| 4 |
AG |
659.3377 |
0 |
3.5058 |
| 3 |
B1U |
609.0589 |
28.8126 |
0 |
| 2 |
AU |
517.9443 |
0 |
0 |
| 1 |
B3U |
-207.7883 |
39.3446 |
0 |
References:
J.D.Simmons and K.K.Innes,
Infrared and Raman spectra of pyrazine-h4 and -d4,
Journal of Molecular Spectroscopy, Volume 14, Issues 1-4, 1964, Pages 190-197,
doi.org/10.1016/0022-2852(64)90113-4
Vibrational spectra of [1H4]pyrazine and [2H4]pyrazine.
Arenas, J. F., Lopez-Navarrete, J. T., Otero, J. C., Marcos, J. I., & Cardenete, A. (1985).
Journal of the Chemical Society, Faraday Transactions 2, 81(3), 405.
doi.org/10.1039/f29858100405
Billes, F., Mikosch, H., & Holly, S. (1998).
A comparative study on the vibrational spectroscopy of pyridazine, pyrimidine and pyrazine.
Journal of Molecular Structure: THEOCHEM, 423(3), 225–234.
doi.org/10.1016/s0166-1280(97)00143-7
Michael Schmitt, Lars Biemann, W. Leo Meerts, and Karl Kleinermanns.
“Analysis of the FTIR Spectrum of Pyrazine Using Evolutionary Algorithms.”
Journal of Molecular Spectroscopy 257, no. 1 (2009): 74–81.
doi.org/10.1016/J.JMS.2009.06.011.
Copyright © 2019 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 February 2019. Links checked and/or last
modified 23rd February 2019.
URL
http://wwwchem.uwimona.edu.jm/spectra/jsmol/demos/pyrazine.html