|
|
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/cc-pVQZ
Calculated values were scaled by 0.9688.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 292 | 92 | 0.685 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 945 | -250 | 1.264 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 503 | -254 | 1.505 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 334 | -178 | 1.535 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 129 | -171 | 2.328 |
| C2H | Ethynyl radical | 3 | Π | 372 | 306 | -66 | 1.215 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 401 | 167 | 0.583 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2901 | 684 | 0.764 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 183 | -50 | 1.274 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 964 | -698 | 1.724 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 72 | -339 | 5.713 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 683 | 231 | 0.662 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1770 | -405 | 1.229 |
| H3O+ | hydronium | 2 | A1 | 954 | 789 | -166 | 1.210 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 42 | -9 | 1.210 |