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
ROHF/cc-pV(T+d)Z
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CN | Cyano radical | 1 | Σ | 2042 | 2451 | 409 | 0.833 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2281 | 440 | 0.807 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 751 | 379 | 0.495 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 174 | -432 | 3.485 |
CH2 | Methylene | 1 | A1 | 2806 | 3259 | 453 | 0.861 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4176 | 526 | 0.874 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 884 | 402 | 0.545 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 400 | 166 | 0.585 |
HCO | Formyl radical | 1 | A' | 2434 | 2944 | 510 | 0.827 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 4070 | 634 | 0.844 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 4053 | 483 | 0.881 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 2004 | 448 | 0.777 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 467 | 144 | 0.691 | |
NH | Imidogen | 1 | Σ | 3126 | 3544 | 418 | 0.882 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 457 | -115 | 1.252 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 532 | 224 | 0.579 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 348 | -144 | 1.415 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 521 | -272 | 1.522 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 500 | 200 | 0.600 |