Table 9:
Vibrational frequencies for the two calculated CO2dimers (B3LYP/6-311++G*).
Calculated intensities (km mol-1) are inparentheses.
| |
"Slipped" |
"Constrained linear" |
| |
(cm-1) |
(cm-1) |
| |
10.63 (0.0) |
-10.78 (0.0) |
| |
21.95 (0.0) |
13.79 (0.0) |
| |
39.09 (0.1) |
38.77 (0.1) |
| |
68.10 (0.0) |
52.65 (0.0) |
| |
665.57 (48.4) |
665.89 (47.6) |
| |
667.45 (1.2) |
666.17 (31.3) |
| |
667.88 (28.0) |
667.70 (7.0) |
| |
670.01 (64.0) |
669.88 (58.5) |
| |
1373.12 (0.0) |
1373.02 (0.0) |
| |
1373.68 (0.1) |
1374.62 (0.0) |
| |
2420.40 (1199.5) |
2420.21 (689.0) |
| |
2421.47 (241.4) |
2422.39 (765.2) |
| Energies |
0.55 |
0.51 |
| (kcal mol-1) |
|
|
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