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=FULL/daug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3O2 | Carbon suboxide | 7 | Πu | 61 | -94 | -155 | -0.647 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2738 | 554 | 0.798 | |
CN | Cyano radical | 1 | Σ | 2042 | 2736 | 693 | 0.747 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 134 | -268 | 2.998 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2730 | 534 | 0.804 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2506 | 630 | 0.749 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 622 | 341 | 0.452 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1652 | -531 | 1.321 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2285 | 684 | 0.701 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3148 | 596 | 0.811 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 420 | -120 | 1.286 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 1958 | 431 | 0.780 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 519 | -273 | 1.527 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 178 | 0.431 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 241 | 124 | 0.484 |
ONNO | NO dimer | 6 | B2 | 429 | 720 | 291 | 0.596 |