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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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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
MP2/daug-cc-pVTZ
Calculated values were scaled by 1.
| Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|---|
| CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.689 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | -62 | -123 | -0.987 | |
| HCNO | fulminic acid | 5 | torsion | Π | 224 | -311 | -535 | -0.720 |
| CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2876 | 692 | 0.759 | |
| CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1894 | 524 | 0.723 | |
| CN | Cyano radical | 1 | Σ | 2042 | 2897 | 854 | 0.705 | |
| CH3 | Methyl radical | 2 | torsion | A2" | 606 | 484 | -123 | 1.254 |
| CH2Cl | chloromethyl radical | 4 | B1 | 402 | -157 | -559 | -2.559 | |
| HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2826 | 631 | 0.777 | |
| NO | Nitric oxide | 1 | Σ | 1876 | 3335 | 1459 | 0.563 | |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4444 | 2826 | 0.364 | |
| GaO | Gallium monoxide | 1 | Σ | 755 | 604 | -151 | 1.249 | |
| LiO2 | Lithium dioxide | 3 | B2 | 509 | 1010 | 501 | 0.504 | |
| SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1659 | -524 | 1.316 | |
| SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2296 | 695 | 0.697 | |
| NH4 | Ammonium radical | 1 | A1 | 2552 | 3048 | 496 | 0.837 | |
| GeF | Germanium monofluoride | 1 | Σ | 809 | 672 | -137 | 1.203 | |
| BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1264 | 424 | 0.664 | |
| CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 414 | -126 | 1.306 | |
| H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3116 | 908 | 0.709 | |
| H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2166 | 545 | 0.748 | |
| SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 536 | -256 | 1.478 | |
| ONNO | NO dimer | 3 | A1 | 135 | 331 | 197 | 0.406 | |
| ONNO | NO dimer | 4 | torsion | A2 | 117 | 284 | 167 | 0.412 |
| ONNO | NO dimer | 6 | B2 | 429 | 638 | 208 | 0.673 |