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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
ROHF/3-21G*
Calculated values were scaled by 0.9085.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 336 | 251 | 0.251 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 66 | 39 | 0.408 |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 192 | 65 | 0.663 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -198 | -648 | -2.273 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 733 | 362 | 0.507 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 170 | -436 | 3.558 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 786 | 304 | 0.614 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 360 | 126 | 0.650 |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2212 | 477 | 0.784 | |
HCCN | cyanomethylene | 5 | Π | 129 | -775 | -904 | -0.166 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2899 | 682 | 0.765 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.647 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -372 | -774 | -1.082 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 838 | -313 | 1.373 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2388 | 538 | 0.775 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 456 | -394 | 1.866 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 570 | -462 | 1.809 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 986 | 339 | 0.656 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 439 | -468 | 2.066 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1031 | 539 | 0.477 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 296 | -494 | 2.665 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 239 | -179 | 1.746 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 536 | -287 | 1.537 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 420 | 140 | 0.666 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 358 | 170 | 0.525 |
C4 | Carbon tetramer | 4 | Πg | 323 | 501 | 178 | 0.644 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 94 | -589 | 7.293 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 718 | -503 | 1.700 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 386 | -454 | 2.176 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 991 | -452 | 1.455 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 714 | 300 | 0.580 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 391 | 190 | 0.515 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 371 | -169 | 1.455 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 626 | 193 | 0.691 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 595 | 280 | 0.530 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 733 | -430 | 1.586 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 418 | -1109 | 3.650 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 995 | -492 | 1.495 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 451 | 151 | 0.666 |