Table 2:
Results of the CO2 calculations (IR intensities in
kilometres/mole shown in parentheses). Experimental values
are from Lide (1992). OOP means "out of plane".
| Method |
Bend (in-plane) |
Bend (OOP) |
Stretch (sym) |
Stretch (antisym) |
| |
(cm-1) |
(cm-1) |
(cm-1) |
(cm-1) |
| Experimental |
667 |
667 |
1333 |
2349 |
| RHF/STO-3G |
566.06 (34.0) |
566.06 (34.0) |
1435.44 (0.0) |
2536.18 (342.3) |
| RHF/6-31G |
656.54 (67.2) |
656.54 (67.2) |
1407.50 (0.0) |
2374.57 (918.8) |
| MP2/6-31G |
520.42 (16.4) |
520.42 (16.4) |
1227.14 (0.0) |
2292.81 (382.9) |
| MP2/6-31++G |
451.17 (17.3) |
451.17 (17.3) |
1213.84 (0.0) |
2236.91 (507.6) |
| MP2/6-31++G* |
655.12 (24.7) |
655.12 (24.7) |
1335.54 (0.0) |
2432.90 (603.94) |
| MP4/6-31++G |
436.67 (0.0) |
436.67 (0.0) |
1095.04 (0.0) |
2130.88 (0.0) |
| B3LYP/6-311++G |
540.85 (28.27) |
540.85 (28.27) |
1269.74 (0.0) |
2231.90 (580.84) |
| B3LYP/6-311++G* |
668.59 (33.1) |
668.59 (33.1) |
1372.96 (0.0) |
2420.02 (711.6) |
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