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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/3-21G
Calculated values were scaled by 0.907.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 500 | -257 | 1.515 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 337 | -175 | 1.519 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 432 | -96 | 1.221 |
| C2H | Ethynyl radical | 3 | Π | 372 | 732 | 360 | 0.508 |
| CH3 | Methyl radical | 2 | A2" | 606 | 170 | -436 | 3.562 |
| COHCl | Formyl chloride | 4 | A' | 739 | 609 | -130 | 1.214 |
| COHCl | Formyl chloride | 5 | A' | 457 | 376 | -81 | 1.216 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 784 | 302 | 0.615 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 359 | 125 | 0.651 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2895 | 678 | 0.766 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3295 | -443 | 1.134 |
| CCl | carbon monochloride | 1 | Σ | 877 | 572 | -305 | 1.534 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 684 | 366 | 0.464 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 594 | -351 | 1.591 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 268 | -180 | 1.672 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 825 | -285 | 1.346 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1257 | -361 | 1.288 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 358 | 170 | 0.526 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 500 | 177 | 0.645 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 639 | -189 | 1.296 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 593 | -146 | 1.246 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | -277 | -871 | -2.144 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 392 | -143 | 1.366 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 749 | -230 | 1.307 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 285 | -82 | 1.288 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 54 | -672 | 13.502 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 626 | -136 | 1.218 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 986 | -457 | 1.463 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 703 | 289 | 0.589 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 376 | 175 | 0.536 |
| OBrO | OBrO | 1 | A1 | 799 | 618 | -182 | 1.294 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 576 | -149 | 1.259 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 425 | -237 | 1.558 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 163 | -33 | 1.201 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 625 | 192 | 0.692 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 594 | 279 | 0.530 |
| BrONO | Bromine nitrite | 6 | A" | 150 | 120 | -30 | 1.253 |