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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)/6-311G*
Calculated values were scaled by 0.9626.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | A" | 200 | 350 | 150 | 0.571 |
| C2H2 | Acetylene | 4 | Πg | 612 | 330 | -282 | 1.857 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 950 | -245 | 1.258 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 396 | 139 | 0.648 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 203 | -97 | 1.480 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 433 | -96 | 1.221 |
| C2H | Ethynyl radical | 3 | Π | 372 | 308 | -63 | 1.205 |
| CH3 | Methyl radical | 2 | A2" | 606 | 429 | -178 | 1.414 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 307 | -64 | 1.210 |
| F2 | Fluorine diatomic | 1 | Σg | 917 | 742 | -174 | 1.235 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 653 | 201 | 0.692 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 59 | -61 | 2.047 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 55 | -56 | 2.016 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 632 | 279 | 0.558 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 365 | -244 | 1.669 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1924 | 690 | 0.641 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 21 | -31 | 2.483 |
| Al2 | Aluminum diatomic | 1 | Σg | 286 | 427 | 141 | 0.669 |