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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/cc-pVDZ
Calculated values were scaled by 0.9594.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 86 | -23 | 1.263 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 172 | -82 | 1.475 |
| CH2NN | diazomethane | 6 | B1 | 406 | 336 | -70 | 1.208 |
| NH2CN | cyanamide | 5 | A' | 408 | 725 | 317 | 0.562 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 339 | -173 | 1.510 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2852 | 1491 | 0.477 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1234 | 576 | 0.533 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 226 | -74 | 1.326 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 430 | -99 | 1.229 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3295 | -444 | 1.135 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 675 | 223 | 0.670 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 225 | -56 | 1.248 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 86 | -26 | 1.303 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 687 | 274 | 0.602 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 413 | 212 | 0.488 |
| GeH2 | germylene | 1 | A1 | 1856 | 922 | -934 | 2.013 |
| H2OH2O | water dimer | 8 | A' | 103 | 147 | 44 | 0.698 |
| H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.648 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 14 | -37 | 3.657 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 180 | -53 | 1.298 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -1069 | -1480 | -0.384 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1077 | -366 | 1.339 |
| GeH2 | germylene | 2 | A1 | 916 | 1866 | 950 | 0.491 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 332 | 132 | 0.603 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 946 | -249 | 1.263 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 121 | -119 | 1.984 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 502 | -255 | 1.507 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2939 | 1430 | 0.513 |
| CH3 | Methyl radical | 2 | A2" | 606 | 387 | -219 | 1.566 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 435 | 201 | 0.538 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 565 | -1097 | 2.943 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 144 | 81 | 0.437 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 101 | -87 | 1.870 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1734 | -441 | 1.254 |
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1104 | 344 | 0.689 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 329 | 189 | 0.425 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 93 | -24 | 1.259 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2909 | 1429 | 0.509 |