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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
ROHF/cc-pVDZ
Calculated values were scaled by 0.8607.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 493 | -264 | 1.535 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 335 | -177 | 1.528 |
| C2H | Ethynyl radical | 3 | Π | 372 | 619 | 248 | 0.600 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 776 | 294 | 0.621 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 358 | 124 | 0.653 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2761 | 544 | 0.803 |
| CH2CHO | Vinyloxy radical | 12 | A" | 404 | 328 | -76 | 1.233 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 182 | -51 | 1.280 |
| C4 | Carbon tetramer | 3 | Σu | 1549 | 1184 | -365 | 1.308 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 432 | -162 | 1.376 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 445 | -91 | 1.204 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 655 | -324 | 1.495 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 503 | -223 | 1.445 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 630 | -131 | 1.208 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1006 | -437 | 1.434 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 662 | 249 | 0.625 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 408 | 207 | 0.493 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 604 | -143 | 1.237 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 497 | -165 | 1.331 |