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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)/6-311G*
Calculated values were scaled by 0.9628.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 350 | 150 | 0.571 |
| C2H2 | Acetylene | 4 | Πg | 612 | 326 | -286 | 1.878 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 950 | -245 | 1.258 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 395 | 139 | 0.649 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 227 | -73 | 1.324 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 436 | -92 | 1.211 |
| CH3 | Methyl radical | 2 | A2" | 606 | 428 | -178 | 1.416 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 2860 | 985 | 0.656 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 305 | -66 | 1.215 |
| F2 | Fluorine diatomic | 1 | Σg | 917 | 748 | -169 | 1.226 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 653 | 201 | 0.692 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 59 | -61 | 2.024 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 56 | -56 | 2.006 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 633 | 280 | 0.558 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 359 | -250 | 1.697 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 421 | 135 | 0.679 |