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/6-31+G**
Calculated values were scaled by 0.8559.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 395 | 311 | 0.213 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 44 | 17 | 0.613 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -198 | -648 | -2.268 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 633 | 261 | 0.587 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 193 | -413 | 3.139 |
CNN | Diazocarbene | 3 | Π | 396 | 267 | -129 | 1.481 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 767 | 285 | 0.628 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 347 | 113 | 0.674 |
HCCN | cyanomethylene | 5 | Π | 129 | -832 | -961 | -0.155 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2754 | 537 | 0.805 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 279 | 89 | 0.682 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -451 | -853 | -0.892 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2343 | 493 | 0.790 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 649 | -383 | 1.590 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1050 | 403 | 0.616 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 498 | -409 | 1.820 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1031 | 539 | 0.477 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 516 | -239 | 1.463 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 347 | -162 | 1.468 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 423 | -171 | 1.403 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 653 | -312 | 1.478 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 492 | -348 | 1.708 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1026 | -417 | 1.407 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 686 | 273 | 0.603 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 411 | 210 | 0.490 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 372 | -168 | 1.453 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 548 | 233 | 0.575 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 449 | -1078 | 3.399 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1023 | -464 | 1.453 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 778 | -319 | 1.410 |