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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
CCSD(T)/6-31G**
Calculated values were scaled by 0.9485.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 325 | 125 | 0.616 |
| C2H2 | Acetylene | 4 | Πg | 612 | 371 | -241 | 1.652 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 940 | -255 | 1.272 |
| CH3CCH | propyne | 9 | E | 633 | 505 | -128 | 1.254 |
| CH3CCH | propyne | 10 | E | 328 | 246 | -82 | 1.332 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 120 | -180 | 2.500 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 438 | -90 | 1.207 |
| C2H | Ethynyl radical | 3 | Π | 372 | 277 | -95 | 1.343 |
| CH3 | Methyl radical | 2 | A2" | 606 | 398 | -208 | 1.522 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 393 | -97 | 1.248 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 307 | -64 | 1.209 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 662 | 210 | 0.683 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1006 | -228 | 1.226 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 15 | -36 | 3.365 |