return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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