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
MP3/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 | 289 | 89 | 0.693 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2721 | 537 | 0.803 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1867 | 497 | 0.734 | |
CN | Cyano radical | 1 | Σ | 2042 | 2708 | 666 | 0.754 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -115 | -517 | -3.489 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2714 | 519 | 0.809 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2600 | 724 | 0.722 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 613 | 332 | 0.459 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3108 | 556 | 0.821 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 416 | -124 | 1.297 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 520 | -272 | 1.523 | |
ONNO | NO dimer | 3 | A1 | 135 | 304 | 170 | 0.442 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 238 | 121 | 0.492 |
ONNO | NO dimer | 6 | B2 | 429 | 711 | 282 | 0.604 |