|
|
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
QCISD(T)/6-31+G**
Calculated values were scaled by 0.939.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3 | Methyl radical | 2 | A2" | 606 | 456 | -151 | 1.330 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 656 | 204 | 0.689 |
| O3 | Ozone | 3 | B2 | 1042 | 840 | -202 | 1.240 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 547 | 194 | 0.646 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 400 | -209 | 1.523 |