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/6-31+G**
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2520 | 1760 | 0.302 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -154 | -378 | -1.453 |
LiOH | lithium hydroxide | 3 | Π | 257 | 546 | 289 | 0.470 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 208 | -163 | 1.784 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 489 | -118 | 1.241 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 711 | 229 | 0.678 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 447 | 213 | 0.523 |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.283 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | -4184 | -5185 | -0.239 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 650 | -383 | 1.589 | |
C3 | carbon trimer | 3 | Πu | 63 | -102 | -165 | -0.624 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 362 | -97 | 1.267 | |
H2OH2O | water dimer | 8 | A' | 103 | 174 | 71 | 0.591 | |
H2OH2O | water dimer | 11 | A" | 108 | 175 | 67 | 0.616 | |
H2OH2O | water dimer | 12 | A" | 88 | 145 | 57 | 0.608 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 697 | -211 | 1.302 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 183 | 66 | 0.640 |