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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
HF/aug-cc-pVQZ
Calculated values were scaled by 0.9085.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3NH2 | methyl amine | 14 | A" | 1195 | 944 | -251 | 1.266 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 526 | -231 | 1.439 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 359 | -153 | 1.425 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 426 | -102 | 1.241 |
| C2H | Ethynyl radical | 3 | Π | 372 | 555 | 184 | 0.669 |
| C2H+ | Ethynyl cation | 3 | Π | 550 | 855 | 306 | 0.643 |
| CH3 | Methyl radical | 2 | A2" | 606 | 377 | -229 | 1.607 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 693 | 211 | 0.695 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 365 | 131 | 0.642 |
| C2H3+ | vinyl cation | 2 | A1 | 2217 | 2893 | 676 | 0.766 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 460 | 142 | 0.691 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 191 | -42 | 1.218 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 851 | -367 | 1.432 |
| SiN | Silicon nitride | 1 | Σ | 1151 | 880 | -271 | 1.308 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 495 | -244 | 1.493 |
| CP | Carbon monophosphide | 1 | Σ | 1240 | 928 | -312 | 1.336 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1755 | -420 | 1.240 |
| H3O+ | hydronium | 2 | A1 | 954 | 760 | -195 | 1.256 |
| AlO | Aluminum monoxide | 1 | Σ | 979 | 727 | -252 | 1.347 |
| PN+ | phosphorus nitride cation | 1 | Σ | 1200 | 764 | -436 | 1.571 |
| GeH2 | germylene | 1 | A1 | 1856 | 922 | -934 | 2.013 |