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/6-311G*
Calculated values were scaled by 0.8556.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 408 | 324 | 0.206 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.514 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -329 | -779 | -1.367 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 627 | 255 | 0.593 |
CNN | Diazocarbene | 3 | Π | 396 | 270 | -126 | 1.464 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 811 | 329 | 0.594 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 371 | 137 | 0.630 |
HCCN | cyanomethylene | 5 | Π | 129 | -839 | -968 | -0.154 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2753 | 536 | 0.805 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 278 | 88 | 0.684 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -489 | -891 | -0.821 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2331 | 481 | 0.794 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 661 | -371 | 1.562 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1065 | 418 | 0.608 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 510 | -397 | 1.777 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1046 | 554 | 0.471 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 266 | -121 | 1.456 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 538 | -252 | 1.467 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 528 | -227 | 1.429 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 361 | -147 | 1.408 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 384 | -210 | 1.547 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 680 | -285 | 1.420 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 453 | -387 | 1.854 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 662 | 248 | 0.625 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 410 | 208 | 0.491 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 373 | -167 | 1.447 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 559 | 244 | 0.563 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 814 | -349 | 1.429 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 452 | -1076 | 3.381 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1027 | -460 | 1.448 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 780 | -317 | 1.407 |