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
QCISD(TQ)=FULL/cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2950 | 2190 | 0.258 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -176 | -400 | -1.271 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.551 |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2881 | 1879 | 0.348 | |
C3 | carbon trimer | 3 | Πu | 63 | 92 | 28 | 0.690 |