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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/3-21G*
Calculated values were scaled by 0.9344.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 425 | 137 | 0.679 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 52 | -85 | 2.631 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 601 | -144 | 1.240 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 105 | -57 | 1.548 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -83 | -217 | -1.615 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.461 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 343 | -169 | 1.494 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.646 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.545 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 618 | -139 | 1.226 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2470 | -1268 | 1.514 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2566 | -548 | 1.213 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1334 | -572 | 1.428 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 653 | 201 | 0.692 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 89 | -22 | 1.249 |
| Cu2 | Copper dimer | 1 | Σg | 265 | 96 | -168 | 2.745 |
| NH2- | amino anion | 1 | A1 | 3122 | 2458 | -664 | 1.270 |
| H3O+ | hydronium | 2 | A1 | 954 | 299 | -655 | 3.191 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1411 | -326 | 1.231 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1582 | -339 | 1.214 |
| GeH2 | germylene | 1 | A1 | 1856 | 875 | -981 | 2.121 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 598 | 283 | 0.527 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 72 | 24 | 0.665 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 99 | -141 | 2.413 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3426 | 826 | 0.759 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 263 | -65 | 1.249 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 639 | -176 | 1.276 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 932 | -322 | 1.345 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.274 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 513 | -244 | 1.475 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 353 | -191 | 1.541 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 183 | -50 | 1.275 |
| HN3 | hydrogen azide | 6 | A" | 607 | 500 | -107 | 1.215 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 650 | -178 | 1.274 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 46 | -587 | 13.858 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 101 | -23 | 1.229 |
| GeH2 | germylene | 2 | A1 | 916 | 1791 | 875 | 0.511 |
| KH | Potassium hydride | 1 | Σ | 984 | 818 | -166 | 1.203 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 924 | -227 | 1.246 |
| NH2- | amino anion | 3 | B2 | 3190 | 2486 | -705 | 1.284 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1753 | -422 | 1.241 |
| ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1450 | -440 | 1.303 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2519 | -479 | 1.190 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 331 | 191 | 0.423 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 108 | -28 | 1.260 |
| HCNO | fulminic acid | 5 | Π | 224 | 484 | 260 | 0.463 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 595 | -126 | 1.212 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 84 | -247 | 3.920 |