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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
CCD/cc-pVDZ
Calculated values were scaled by 0.9567.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2717 | 917 | 0.662 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -21 | 1.236 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 172 | -82 | 1.479 |
| CH2NN | diazomethane | 6 | B1 | 406 | 290 | -116 | 1.402 |
| NH2CN | cyanamide | 5 | A' | 408 | 730 | 322 | 0.559 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 345 | -167 | 1.484 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 428 | -100 | 1.234 |
| CN | Cyano radical | 1 | Σ | 2069 | 2529 | 460 | 0.818 |
| C2H | Ethynyl radical | 3 | Π | 372 | 728 | 356 | 0.511 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3326 | -412 | 1.124 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 677 | 225 | 0.668 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 232 | -49 | 1.213 |
| C3 | carbon trimer | 3 | Πu | 63 | 130 | 66 | 0.489 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 1031 | 617 | 0.401 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 485 | 284 | 0.415 |
| H2OH2O | water dimer | 11 | A" | 108 | 162 | 54 | 0.668 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 14 | -37 | 3.597 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 331 | 131 | 0.604 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 945 | -250 | 1.264 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3519 | 469 | 0.867 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 126 | -114 | 1.910 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 506 | -251 | 1.497 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 183 | -50 | 1.275 |
| NO | Nitric oxide | 1 | Σ | 1904 | 2917 | 1013 | 0.653 |
| CH3 | Methyl radical | 2 | A2" | 606 | 382 | -225 | 1.588 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 427 | 193 | 0.548 |
| O3 | Ozone | 3 | B2 | 1042 | 1650 | 608 | 0.632 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 146 | 83 | 0.432 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 129 | -59 | 1.459 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1742 | -433 | 1.248 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 1966 | 766 | 0.610 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 332 | 192 | 0.422 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 92 | -25 | 1.266 |