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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
B3LYP/aug-cc-pVQZ
Calculated values were scaled by 0.9689.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 288 | 88 | 0.695 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 943 | -252 | 1.267 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.505 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 334 | -178 | 1.532 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 166 | -134 | 1.803 |
| C2H | Ethynyl radical | 3 | Π | 372 | 304 | -67 | 1.221 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 396 | 162 | 0.591 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2901 | 684 | 0.764 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 182 | -51 | 1.279 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 964 | -697 | 1.723 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 73 | -338 | 5.638 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1791 | -384 | 1.215 |
| H3O+ | hydronium | 2 | A1 | 954 | 791 | -164 | 1.207 |