National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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
C2H4+ Ethylene cation 4 Au 84 398 314 0.211
C2H Ethynyl radical 3 Π 372 638 266 0.583
CH2OH Hydroxymethyl radical 8 A 482 794 312 0.607
CH2OH Hydroxymethyl radical 9 A 234 348 114 0.672
ClCO carbonyl monochloride 3 A' 335 165 -169 2.022
C2H3+ vinyl cation 2 A1 2217 2751 534 0.806
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
ZnCH3 Zinc monomethyl 6 E 315 551 236 0.572