|
|
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/3-21G*
Calculated values were scaled by 0.9565.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2764 | 964 | 0.651 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 30 | -107 | 4.641 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 114 | -140 | 2.225 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 803 | -181 | 1.226 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 589 | -156 | 1.265 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 107 | -55 | 1.513 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 294 | 157 | 0.466 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 340 | -172 | 1.505 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 223 | 79 | 0.645 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 334 | -122 | 1.363 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 108 | -63 | 1.587 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 606 | -152 | 1.251 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 250 | -80 | 1.318 |
| H2CCCCH2 | Butatriene | 18 | B3u | 215 | 177 | -38 | 1.212 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2547 | -1191 | 1.468 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2683 | -430 | 1.160 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1260 | -646 | 1.513 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1380 | -319 | 1.231 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 658 | 206 | 0.687 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 93 | -19 | 1.205 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 1758 | 431 | 0.755 |
| NH2- | amino anion | 1 | A1 | 3122 | 2502 | -620 | 1.248 |
| H3O+ | hydronium | 2 | A1 | 954 | 291 | -663 | 3.278 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1273 | -256 | 1.201 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1516 | -405 | 1.267 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 606 | 291 | 0.519 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1364 | -359 | 1.263 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 278 | -266 | 1.954 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 173 | -60 | 1.343 |
| HN3 | hydrogen azide | 6 | A" | 607 | 488 | -119 | 1.244 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1556 | -385 | 1.248 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 37 | -595 | 17.071 |
| ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1075 | -218 | 1.202 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 95 | -29 | 1.307 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2397 | 455 | 0.810 |
| BrONO | Bromine nitrite | 6 | A" | 150 | 120 | -30 | 1.249 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 952 | -243 | 1.256 |
| HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3558 | 508 | 0.857 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 78 | 30 | 0.617 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 105 | -135 | 2.284 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3394 | 794 | 0.766 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 261 | -67 | 1.257 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 620 | -195 | 1.315 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 980 | -275 | 1.280 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 78 | -24 | 1.304 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 505 | -252 | 1.498 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 933 | -217 | 1.233 |
| NH2- | amino anion | 3 | B2 | 3190 | 2547 | -643 | 1.253 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1803 | -372 | 1.206 |
| ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1451 | -439 | 1.302 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2576 | -422 | 1.164 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 572 | -204 | 1.357 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 328 | 188 | 0.427 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 113 | -23 | 1.203 |
| HCNO | fulminic acid | 5 | Π | 224 | 489 | 264 | 0.459 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 580 | -141 | 1.244 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 80 | -251 | 4.128 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 79 | -29 | 1.369 |