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)=FULL/aug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H2+ | acetylene cation | 5 | Πu | 837 | 680 | -157 | 1.230 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -171 | -395 | -1.313 |
LiOH | lithium hydroxide | 3 | Π | 257 | 402 | 145 | 0.638 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 405 | -100 | 1.246 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | -222 | -594 | -1.673 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 501 | -105 | 1.210 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 428 | 194 | 0.547 |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1082 | -236 | 1.219 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -1601 | -2351 | -0.469 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | -740 | -2358 | -2.185 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -84 | -193 | -1.305 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1706 | 705 | 0.587 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 209 | 98 | 0.534 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 647 | -385 | 1.595 | |
C3 | carbon trimer | 3 | Πu | 63 | -192 | -256 | -0.330 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1629 | -554 | 1.340 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2252 | 651 | 0.711 | |
H2OH2O | water dimer | 8 | A' | 103 | 157 | 54 | 0.658 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.654 | |
H2OH2O | water dimer | 12 | A" | 88 | 143 | 55 | 0.617 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 679 | -229 | 1.337 |