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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
QCISD(T)/cc-pVDZ
Calculated values were scaled by 0.9531.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2062 | 1302 | 0.369 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 321 | 181 | 0.436 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 490 | -267 | 1.544 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 329 | -183 | 1.556 |
| GeH3CH3 | methyl germane | 4 | A1 | 843 | 2909 | 2066 | 0.290 |
| GeH3CH3 | methyl germane | 5 | A1 | 602 | 2051 | 1449 | 0.293 |
| GeH3CH3 | methyl germane | 8 | E | 2084 | 3003 | 919 | 0.694 |
| GeH3CH3 | methyl germane | 9 | E | 1428 | 2047 | 619 | 0.698 |
| GeH3CH3 | methyl germane | 10 | E | 900 | 1389 | 489 | 0.648 |
| CH3 | Methyl radical | 2 | A2" | 606 | 383 | -223 | 1.582 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3238 | -500 | 1.155 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 173 | -60 | 1.346 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 26699 | 25037 | 0.062 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 21448 | 21037 | 0.019 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 666 | 214 | 0.678 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 87 | -24 | 1.279 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 233 | -48 | 1.205 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1710 | -465 | 1.272 |
| BrF+ | bromine fluoride cation | 1 | Σ | 750 | 590 | -160 | 1.271 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 586 | -140 | 1.239 |
| OBrO | OBrO | 1 | A1 | 799 | 655 | -144 | 1.220 |
| GeH2 | germylene | 1 | A1 | 1856 | 909 | -947 | 2.042 |
| GeH2 | germylene | 2 | A1 | 916 | 1843 | 927 | 0.497 |