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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-pVTZ
Calculated values were scaled by 0.901.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 522 | -235 | 1.451 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 356 | -156 | 1.440 |
| C2H | Ethynyl radical | 3 | Π | 372 | 676 | 305 | 0.550 |
| CH3 | Methyl radical | 2 | A2" | 606 | 157 | -450 | 3.868 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 796 | 314 | 0.605 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 360 | 126 | 0.650 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2869 | 652 | 0.773 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 467 | 150 | 0.680 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 190 | -43 | 1.226 |
| C4 | Carbon tetramer | 3 | Σu | 1549 | 1164 | -385 | 1.330 |
| N3 | azide radical | 3 | Πu | 457 | 659 | 202 | 0.693 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 487 | -107 | 1.219 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 706 | -274 | 1.388 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1079 | -364 | 1.337 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 730 | 316 | 0.567 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 438 | 237 | 0.460 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 536 | -126 | 1.234 |