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
CCSD(T)/cc-pV(T+d)Z
Calculated values were scaled by 0.965.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 294 | 94 | 0.681 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 480 | -127 | 1.264 |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2600 | 1282 | 0.507 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 2373 | 1623 | 0.316 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2830 | 1212 | 0.572 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 142 | 79 | 0.445 |
S3 | Sulfur trimer | 2 | A1 | 281 | 565 | 284 | 0.498 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.628 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 299 | -193 | 1.646 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 262 | -113 | 1.432 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 489 | -303 | 1.620 |