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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
CCD/cc-pVTZ
Calculated values were scaled by 0.9337.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3NH2 | methyl amine | 14 | A" | 1195 | 922 | -273 | 1.296 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2546 | 746 | 0.707 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 331 | 191 | 0.422 |
| NH2CN | cyanamide | 5 | A' | 408 | 634 | 226 | 0.644 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 502 | -255 | 1.507 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 345 | -167 | 1.486 |
| CH3 | Methyl radical | 2 | A2" | 606 | 465 | -141 | 1.303 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 180 | -53 | 1.293 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 662 | 210 | 0.683 |
| O3 | Ozone | 3 | B2 | 1042 | 1566 | 524 | 0.665 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 130 | 67 | 0.483 |
| C3 | carbon trimer | 3 | Πu | 63 | 99 | 35 | 0.643 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1716 | -459 | 1.267 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 2500 | 1140 | 0.544 |