National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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/cc-pVDZ
Calculated values were scaled by 0.8607.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 4 B1 757 493 -264 1.535
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.528
C2H Ethynyl radical 3 Π 372 619 248 0.600
CH2OH Hydroxymethyl radical 8 A 482 776 294 0.621
CH2OH Hydroxymethyl radical 9 A 234 358 124 0.653
C2H3+ vinyl cation 2 A1 2217 2761 544 0.803
CHCl2 dichloromethyl radical 4 A' 190 275 85 0.691
NBr nitrogen monobromide 1 Σ 692 495 -197 1.399
AlO Aluminum monoxide 1 Σ 979 655 -324 1.495
BrO Bromine monoxide 1 Σ 726 503 -223 1.445
ClOO chloroperoxy radical 1 A' 1443 1006 -437 1.434
ClOO chloroperoxy radical 2 A' 414 662 249 0.625
ClOO chloroperoxy radical 3 A' 201 408 207 0.493
HSO3 HOSO2 4 A 1097 775 -322 1.416