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 0.8953.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 358 | 274 | 0.235 |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 497 | -190 | 1.382 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 99 | -73 | 1.738 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 57 | 30 | 0.477 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -247 | -697 | -1.824 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 256 | -94 | 1.370 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 557 | -190 | 1.340 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 435 | -172 | 1.395 |
CNN | Diazocarbene | 3 | Π | 396 | 294 | -102 | 1.349 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 743 | 261 | 0.649 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 349 | 115 | 0.670 |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2157 | 422 | 0.804 | |
HCCN | cyanomethylene | 5 | Π | 129 | -863 | -992 | -0.149 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2899 | 682 | 0.765 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 513 | -207 | 1.403 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -433 | -835 | -0.928 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2373 | 523 | 0.780 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 481 | -369 | 1.768 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 598 | -434 | 1.725 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 948 | 301 | 0.682 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 456 | -451 | 1.989 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 980 | 488 | 0.502 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 362 | -428 | 2.181 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 157 | -261 | 2.664 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 461 | -362 | 1.785 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 604 | -342 | 1.566 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 254 | -193 | 1.760 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 807 | -303 | 1.376 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 477 | -162 | 1.341 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 357 | -197 | 1.550 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 591 | -227 | 1.385 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 328 | -197 | 1.601 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 118 | -269 | 3.284 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -260 | -854 | -2.286 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 95 | -587 | 7.179 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 386 | -210 | 1.545 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 332 | -508 | 2.533 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 316 | -123 | 1.390 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 308 | -149 | 1.486 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 563 | -237 | 1.420 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 226 | -86 | 1.379 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 307 | -375 | 2.223 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 357 | -183 | 1.513 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 604 | 289 | 0.521 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 701 | -462 | 1.659 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 383 | -1144 | 3.988 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.601 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 2151 | 1001 | 0.535 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 869 | -618 | 1.710 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 628 | -382 | 1.609 |