|
|
XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.) |
Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed
Calculated vibrational frequencies ("theory" in table) are calculated at
CCSD(T)/cc-pV(T+d)Z
Calculated values were scaled by 0.965.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 294 | 94 | 0.681 |
| CH3 | Methyl radical | 2 | A2" | 606 | 480 | -127 | 1.264 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2600 | 1282 | 0.507 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 2373 | 1623 | 0.316 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2830 | 1212 | 0.572 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 142 | 79 | 0.445 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1752 | -423 | 1.241 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 12395 | 11415 | 0.079 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 40 | -12 | 1.292 |