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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/6-31+G**
Calculated values were scaled by 0.8559.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 510 | -247 | 1.485 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 341 | -171 | 1.500 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 435 | -93 | 1.214 |
| C2H | Ethynyl radical | 3 | Π | 372 | 633 | 261 | 0.587 |
| CH3 | Methyl radical | 2 | A2" | 606 | 193 | -413 | 3.139 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 767 | 285 | 0.628 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 347 | 113 | 0.674 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2754 | 537 | 0.805 |
| CH2CHO | Vinyloxy radical | 12 | A" | 404 | 326 | -78 | 1.240 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 174 | -59 | 1.340 |
| C4 | Carbon tetramer | 3 | Σu | 1549 | 1220 | -329 | 1.270 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 423 | -171 | 1.403 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1424 | -518 | 1.364 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 653 | -326 | 1.499 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 292 | -76 | 1.260 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 561 | -165 | 1.294 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 625 | -137 | 1.219 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1026 | -417 | 1.407 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 686 | 273 | 0.603 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 411 | 210 | 0.490 |
| AlN | Aluminum nitride | 1 | Σ | 747 | 600 | -147 | 1.244 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 508 | -154 | 1.304 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 548 | 233 | 0.575 |