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-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 2593 | 1833 | 0.293 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -313 | -538 | -0.715 |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 139 | -233 | 2.672 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 407 | -200 | 1.491 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 701 | 219 | 0.687 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 456 | 222 | 0.513 |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 654 | -136 | 1.209 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 304 | -114 | 1.375 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2244 | 1242 | 0.446 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 626 | -407 | 1.650 | |
C3 | carbon trimer | 3 | Πu | 63 | 99 | 36 | 0.640 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 553 | 272 | 0.508 | |
H2OH2O | water dimer | 8 | A' | 103 | 156 | 53 | 0.658 | |
H2OH2O | water dimer | 11 | A" | 108 | 176 | 68 | 0.614 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 189 | 72 | 0.619 |