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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/6-31G(2df,p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 479 | 395 | 0.176 |
CN | Cyano radical | 1 | Σ | 2042 | 2455 | 413 | 0.832 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 4191 | 541 | 0.871 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 936 | 454 | 0.515 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 408 | 174 | 0.573 |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 3199 | 982 | 0.693 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 4050 | 481 | 0.881 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1998 | 441 | 0.779 | |
N3 | azide radical | 3 | Πu | 457 | 731 | 274 | 0.625 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2458 | 515 | 0.790 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2380 | 459 | 0.807 | |
HNB | hydrogen nitrogen boron | 1 | Σ | 3694 | 4125 | 431 | 0.896 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 622 | 307 | 0.506 |