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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
CID/3-21G*
Calculated values were scaled by 0.9305.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CHONH2 | formamide | 12 | A" | 289 | 420 | 132 | 0.687 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 53 | -84 | 2.563 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 819 | -165 | 1.202 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 595 | -150 | 1.252 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 104 | -58 | 1.553 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -80 | -214 | -1.668 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 296 | 159 | 0.462 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 343 | -169 | 1.491 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 222 | 78 | 0.648 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.330 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 109 | -62 | 1.563 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 621 | -137 | 1.220 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2508 | -1231 | 1.491 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2616 | -497 | 1.190 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1355 | -551 | 1.406 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 650 | 198 | 0.695 |
| NH2- | amino anion | 1 | A1 | 3122 | 2474 | -648 | 1.262 |
| H3O+ | hydronium | 2 | A1 | 954 | 311 | -643 | 3.068 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1436 | -301 | 1.210 |
| NCO | isocyanato radical | 1 | Σ | 1921 | 1498 | -423 | 1.283 |
| GeH2 | germylene | 1 | A1 | 1856 | 875 | -981 | 2.121 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.528 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 341 | -203 | 1.594 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 182 | -51 | 1.279 |
| HN3 | hydrogen azide | 6 | A" | 607 | 496 | -111 | 1.223 |
| ZnH2 | Zinc hydride | 3 | Πu | 633 | 102 | -530 | 6.191 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 100 | -24 | 1.243 |
| GeH2 | germylene | 2 | A1 | 916 | 1794 | 878 | 0.511 |
| BrONO | Bromine nitrite | 6 | A" | 150 | 124 | -26 | 1.211 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 73 | 25 | 0.656 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 101 | -139 | 2.380 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3418 | 818 | 0.761 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.250 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 634 | -181 | 1.285 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 947 | -307 | 1.325 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.278 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 513 | -244 | 1.477 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 927 | -223 | 1.241 |
| NH2- | amino anion | 3 | B2 | 3190 | 2509 | -681 | 1.271 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1762 | -413 | 1.235 |
| ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1445 | -445 | 1.308 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2527 | -471 | 1.186 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 330 | 190 | 0.424 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 111 | -25 | 1.230 |
| HCNO | fulminic acid | 5 | Π | 224 | 488 | 264 | 0.459 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 593 | -128 | 1.217 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 84 | -247 | 3.941 |