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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/6-311G*
Calculated values were scaled by 0.9535.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 345 | 145 | 0.580 |
| C2H2 | Acetylene | 4 | Πg | 612 | 410 | -202 | 1.493 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 389 | 132 | 0.659 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 215 | -85 | 1.394 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 431 | -97 | 1.225 |
| CH3 | Methyl radical | 2 | A2" | 606 | 428 | -179 | 1.417 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 626 | 273 | 0.563 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 366 | -243 | 1.663 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 15 | -36 | 3.492 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 444 | 158 | 0.644 |