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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
LSDA/aug-cc-pVTZ
Calculated values were scaled by 1.0111.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 345 | 205 | 0.406 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 522 | -235 | 1.449 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 351 | -161 | 1.458 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1252 | -410 | 1.327 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 267 | -144 | 1.538 |
| GeH2 | germylene | 1 | A1 | 1856 | 901 | -955 | 2.059 |
| GeH2 | germylene | 2 | A1 | 916 | 1890 | 974 | 0.485 |