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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)=FULL/6-31G*
Calculated values were scaled by 0.9707.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C2H2 | Acetylene | 4 | Πg | 612 | 348 | -264 | 1.760 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 327 | 187 | 0.429 |
| CH2NN | diazomethane | 6 | B1 | 406 | 333 | -73 | 1.221 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 501 | -256 | 1.512 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 333 | -179 | 1.536 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 120 | -75 | 1.629 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3296 | -443 | 1.134 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 170 | -63 | 1.369 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 655 | 203 | 0.690 |
| N2O | Nitrous oxide | 1 | Σ | 2224 | 2666 | 442 | 0.834 |
| N2O | Nitrous oxide | 3 | Π | 589 | 402 | -187 | 1.463 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 621 | 364 | 0.414 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1759 | -416 | 1.236 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1021 | -213 | 1.208 |
| GeH2 | germylene | 1 | A1 | 1856 | 898 | -958 | 2.066 |
| GeH2 | germylene | 2 | A1 | 916 | 1742 | 826 | 0.526 |
| H3+ | hydrogen trimer cation | 2 | E' | 2521 | 2068 | -454 | 1.219 |