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-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2721 | 1961 | 0.279 | |
C3H6O | Oxetane | 18 | B1 | 90 | -32 | -122 | -2.765 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -320 | -544 | -0.700 |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 69 | -302 | 5.368 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 403 | -203 | 1.504 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 704 | 222 | 0.685 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 456 | 222 | 0.513 |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 652 | -138 | 1.211 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 303 | -115 | 1.381 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 409 | 129 | 0.685 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | -2922 | -3924 | -0.343 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 629 | -404 | 1.643 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 552 | 271 | 0.509 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1627 | -556 | 1.341 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2251 | 650 | 0.711 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 371 | -76 | 1.205 | |
H2OH2O | water dimer | 8 | A' | 103 | 153 | 50 | 0.673 | |
H2OH2O | water dimer | 11 | A" | 108 | 174 | 66 | 0.619 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 187 | 70 | 0.627 |