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
ROHF/6-31G**
Calculated values were scaled by 0.8546.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 398 | 314 | 0.211 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 41 | 14 | 0.662 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -317 | -767 | -1.419 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 638 | 266 | 0.583 |
CNN | Diazocarbene | 3 | Π | 396 | 261 | -135 | 1.520 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 794 | 312 | 0.607 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 348 | 114 | 0.672 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 165 | -169 | 2.022 | |
HCCN | cyanomethylene | 5 | Π | 129 | -837 | -966 | -0.154 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2751 | 534 | 0.806 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 279 | 89 | 0.681 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -451 | -853 | -0.892 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2338 | 488 | 0.791 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 646 | -386 | 1.597 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1058 | 411 | 0.612 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 496 | -411 | 1.828 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1045 | 553 | 0.471 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 530 | -225 | 1.424 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 124 | -64 | 1.520 |
AlO | Aluminum monoxide | 1 | Σ | 965 | 685 | -281 | 1.410 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 479 | -361 | 1.753 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1024 | -419 | 1.410 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 685 | 271 | 0.604 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 411 | 210 | 0.490 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 371 | -169 | 1.455 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 551 | 236 | 0.572 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 792 | -371 | 1.468 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 447 | -1080 | 3.416 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1020 | -467 | 1.458 |