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
QCISD(TQ)/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 | 3716 | 2956 | 0.205 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -166 | -390 | -1.354 |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 285 | -87 | 1.306 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 429 | 195 | 0.545 |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1078 | -240 | 1.223 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 521 | -229 | 1.440 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1240 | -378 | 1.305 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 425 | 145 | 0.659 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2303 | 1301 | 0.435 | |
C3 | carbon trimer | 3 | Πu | 63 | 47 | -17 | 1.362 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 575 | 294 | 0.489 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 1433 | 474 | 0.669 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1632 | -551 | 1.338 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2256 | 655 | 0.710 |