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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
MP2FU/aug-cc-pVTZ
Calculated values were scaled by 0.9668.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| NH2CN | cyanamide | 5 | A' | 408 | 601 | 193 | 0.679 |
| CN | Cyano radical | 1 | Σ | 2069 | 2819 | 750 | 0.734 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 794 | 244 | 0.692 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2950 | 733 | 0.752 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 182 | -51 | 1.278 |
| O3 | Ozone | 3 | B2 | 1042 | 2134 | 1091 | 0.488 |