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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
HF/cc-pVQZ
Calculated values were scaled by 0.9084.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 170 | -118 | 1.695 |
| NH2CN | cyanamide | 5 | A' | 408 | 614 | 206 | 0.665 |
| HCNO | fulminic acid | 5 | Π | 224 | 548 | 324 | 0.409 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 359 | -153 | 1.427 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 425 | -103 | 1.244 |
| C2H | Ethynyl radical | 3 | Π | 372 | 555 | 184 | 0.669 |
| CH3 | Methyl radical | 2 | A2" | 606 | 373 | -233 | 1.626 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 699 | 217 | 0.689 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 363 | 129 | 0.645 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 461 | 143 | 0.690 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 720 | 268 | 0.627 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 851 | -368 | 1.432 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 881 | -271 | 1.307 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 495 | -245 | 1.494 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 928 | -312 | 1.336 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1739 | -436 | 1.251 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 888 | -472 | 1.531 |
| H3O+ | hydronium | 2 | A1 | 954 | 757 | -197 | 1.260 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 705 | 291 | 0.587 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 436 | 235 | 0.462 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 764 | -436 | 1.570 |
| GeH2 | germylene | 1 | A1 | 1856 | 922 | -934 | 2.013 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 945 | -250 | 1.264 |
| CH3NHCH3 | Dimethylamine | 24 | A" | 257 | 210 | -47 | 1.224 |
| C6H4 | Benzyne | 24 | B2 | 472 | 299 | -173 | 1.580 |
| CH3NC | methyl isocyanide | 8 | E | 263 | 386 | 123 | 0.682 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 526 | -231 | 1.439 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 855 | 305 | 0.643 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2892 | 675 | 0.766 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 192 | -41 | 1.216 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 730 | -249 | 1.341 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1099 | -344 | 1.313 |