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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
CISD/6-311G*
Calculated values were scaled by 0.9253.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2342 | 542 | 0.769 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 66 | -44 | 1.662 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -24 | 1.277 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 35 | -102 | 3.868 |
| C4H2 | Diacetylene | 7 | Πg | 482 | 267 | -215 | 1.806 |
| C2H3NO3 | Oxamic acid | 2 | A' | 3229 | 3630 | 401 | 0.889 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 600 | -145 | 1.241 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 46 | -116 | 3.535 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 349 | -163 | 1.467 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 339 | -120 | 1.353 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.676 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 342 | -114 | 1.333 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.552 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3259 | -479 | 1.147 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 83 | -29 | 1.345 |
| C3 | carbon trimer | 3 | Πu | 63 | 112 | 48 | 0.568 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 216 | -49 | 1.226 |
| H3O+ | hydronium | 2 | A1 | 954 | 739 | -215 | 1.291 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1059 | -549 | 1.519 |
| GeH2 | germylene | 1 | A1 | 1856 | 875 | -981 | 2.121 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 603 | 288 | 0.522 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.265 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 291 | -99 | 1.341 |
| GeH2 | germylene | 2 | A1 | 916 | 1733 | 817 | 0.529 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 200 | -41 | 1.203 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 121 | -119 | 1.987 |
| C6H4 | Benzyne | 24 | B2 | 472 | 393 | -79 | 1.200 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3505 | 905 | 0.742 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 266 | -62 | 1.235 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 658 | -157 | 1.238 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 85 | -17 | 1.201 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 507 | -250 | 1.492 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1633 | -542 | 1.332 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 2903 | 1703 | 0.413 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 336 | 196 | 0.417 |
| C2H3NO3 | Oxamic acid | 20 | A" | 315 | 255 | -60 | 1.237 |
| HCNO | fulminic acid | 5 | Π | 224 | 327 | 103 | 0.686 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 591 | -130 | 1.220 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.461 |