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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
MP4/6-311G*
Calculated values were scaled by 0.959.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 350 | 150 | 0.571 |
| C2H2 | Acetylene | 4 | Πg | 612 | 311 | -301 | 1.970 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 947 | -248 | 1.262 |
| BeO | beryllium oxide | 1 | Σ | 1457 | 779 | -679 | 1.871 |
| MgO | magnesium oxide | 1 | Σ | 785 | 1135 | 350 | 0.692 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 394 | 138 | 0.651 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 184 | -116 | 1.631 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 432 | -97 | 1.224 |
| CN | Cyano radical | 1 | Σ | 2069 | 2576 | 508 | 0.803 |
| C2H | Ethynyl radical | 2 | Σ | 1841 | 2282 | 442 | 0.806 |
| C2H | Ethynyl radical | 3 | Π | 372 | 710 | 339 | 0.523 |
| CH3 | Methyl radical | 2 | A2" | 606 | 419 | -188 | 1.449 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 297 | -74 | 1.248 |
| F2 | Fluorine diatomic | 1 | Σg | 917 | 761 | -156 | 1.205 |
| SiO | Silicon monoxide | 1 | Σ | 1242 | 971 | -271 | 1.279 |
| NO | Nitric oxide | 1 | Σ | 1904 | 3434 | 1530 | 0.554 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 2404 | 1351 | 0.438 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 5730 | 4497 | 0.215 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 1096 | -241 | 1.220 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 30 | -21 | 1.713 |