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 0.8546.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 398 314 0.211
CH2ClCHO chloroacetaldehyde 15 torsion A 27 41 14 0.662
H2CS- thioformaldehyde anion 4 B1 450 -317 -767 -1.419
C2H Ethynyl radical 3 torsion Π 372 638 266 0.583
CNN Diazocarbene 3 Π 396 261 -135 1.520
CH2OH Hydroxymethyl radical 8 torsion A 482 794 312 0.607
CH2OH Hydroxymethyl radical 9 torsion A 234 348 114 0.672
ClCO carbonyl monochloride 3 A' 335 165 -169 2.022
HCCN cyanomethylene 5 Π 129 -837 -966 -0.154
C2H3+ vinyl cation 2 A1 2217 2751 534 0.806
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.681
CH2Cl chloromethyl radical 4 B1 402 -451 -853 -0.892
HN3+ Hydrazoic acid cation 2 A' 1850 2338 488 0.791
NF3 Nitrogen trifluoride 1 A1 1032 646 -386 1.597
NF3 Nitrogen trifluoride 2 A1 647 1058 411 0.612
NF3 Nitrogen trifluoride 3 E 907 496 -411 1.828
NF3 Nitrogen trifluoride 4 E 492 1045 553 0.471
GaO Gallium monoxide 1 Σ 755 530 -225 1.424
MgOH magnesium hydroxide 3 torsion Π 188 124 -64 1.520
AlO Aluminum monoxide 1 Σ 965 685 -281 1.410
BrO+ Bromine monoxide cation 1 Σ 840 479 -361 1.753
ClOO chloroperoxy radical 1 A' 1443 1024 -419 1.410
ClOO chloroperoxy radical 2 A' 414 685 271 0.604
ClOO chloroperoxy radical 3 A' 201 411 210 0.490
CHFCl Chlorofluoromethyl radical 6 A 540 371 -169 1.455
ZnCH3 Zinc monomethyl 6 E 315 551 236 0.572
ClSO Sulfur chloride oxide 1 A' 1163 792 -371 1.468
SNO Nitrogen oxide sulfide 1 A' 1527 447 -1080 3.416
BrOO Bromine dioxide 1 A' 1487 1020 -467 1.458