return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 Symmetry Experiment Theory difference ratio
H2CS- thioformaldehyde anion 4 B1 450 -317 -767 -1.419
C2H Ethynyl radical 3 Π 372 638 266 0.583
ClCO carbonyl monochloride 3 A' 335 165 -169 2.022
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.681
MgOH magnesium hydroxide 3 Π 188 124 -64 1.520
AlO Aluminum monoxide 1 Σ 979 685 -295 1.431
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
ClSO Sulfur chloride oxide 1 A' 1163 792 -371 1.468
C2H4+ Ethylene cation 4 Au 84 398 314 0.211
C2H3+ vinyl cation 2 A1 2217 2751 534 0.806
HCCN cyanomethylene 5 Π 129 -837 -966 -0.154
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.672
CH2OH Hydroxymethyl radical 8 A 482 794 312 0.607
ZnCH3 Zinc monomethyl 6 E 315 551 236 0.572