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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/6-311G*
Calculated values were scaled by 0.8556.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 492 | -265 | 1.539 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 338 | -174 | 1.516 |
| C6H5O | phenoxy radical | 6 | A1 | 1397 | 1122 | -275 | 1.245 |
| C2H | Ethynyl radical | 3 | Π | 372 | 627 | 255 | 0.593 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 811 | 329 | 0.594 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 371 | 137 | 0.630 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2753 | 536 | 0.805 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 404 | -86 | 1.213 |
| CH2CHO | Vinyloxy radical | 12 | A" | 404 | 328 | -76 | 1.231 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 181 | -52 | 1.290 |
| ZnCN | Zinc monocyanide | 2 | Σ | 418 | 348 | -70 | 1.202 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 266 | -124 | 1.467 |
| C4 | Carbon tetramer | 3 | Σu | 1549 | 1172 | -376 | 1.321 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 384 | -210 | 1.547 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1421 | -520 | 1.366 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 442 | -94 | 1.212 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 988 | -620 | 1.627 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 680 | -299 | 1.440 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 299 | -68 | 1.229 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 522 | -204 | 1.390 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 625 | -137 | 1.220 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1032 | -411 | 1.399 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 662 | 248 | 0.625 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 410 | 208 | 0.491 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 485 | -177 | 1.365 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 559 | 244 | 0.563 |