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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/6-31+G**
Calculated values were scaled by 0.9423.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C2H2 | Acetylene | 4 | Πg | 612 | 471 | -141 | 1.298 |
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2708 | 908 | 0.665 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 57 | -53 | 1.942 |
| C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 571 | -223 | 1.391 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 75 | -33 | 1.446 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 136 | -31 | 1.224 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 57 | -80 | 2.404 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 163 | -91 | 1.558 |
| CH2NN | diazomethane | 6 | B1 | 406 | 321 | -85 | 1.264 |
| NH2CN | cyanamide | 5 | A' | 408 | 633 | 225 | 0.645 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 479 | -206 | 1.429 |
| C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 460 | -232 | 1.503 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 284 | 147 | 0.483 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 344 | -168 | 1.488 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 559 | -173 | 1.309 |
| C6H5O | phenoxy radical | 19 | B1 | 472 | 390 | -82 | 1.211 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 232 | -86 | 1.372 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 665 | 213 | 0.680 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 84 | -28 | 1.330 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 554 | 201 | 0.637 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 415 | -194 | 1.467 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 934 | -261 | 1.280 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3496 | 446 | 0.872 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 94 | -147 | 2.569 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 511 | -103 | 1.201 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 40 | -8 | 1.204 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 111 | -129 | 2.158 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 84 | -18 | 1.221 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 508 | -249 | 1.491 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 167 | -66 | 1.392 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 102 | -21 | 1.208 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 122 | 59 | 0.517 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1801 | -374 | 1.208 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 2110 | 910 | 0.569 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 327 | 187 | 0.428 |
| NH2CN | cyanamide | 9 | A" | 435 | 359 | -76 | 1.213 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 575 | -146 | 1.253 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 91 | -240 | 3.632 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 75 | -33 | 1.450 |
| C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 291 | -112 | 1.383 |
| CH3 | Methyl radical | 2 | A2" | 606 | 454 | -152 | 1.335 |