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/6-31+G**
Calculated values were scaled by 0.8559.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 4 B1 757 510 -247 1.485
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.500
C2H Ethynyl radical 3 Π 372 633 261 0.587
CH3 Methyl radical 2 A2" 606 193 -413 3.139
CH2OH Hydroxymethyl radical 8 A 482 767 285 0.628
CH2OH Hydroxymethyl radical 9 A 234 347 113 0.674
C2H3+ vinyl cation 2 A1 2217 2754 537 0.805
CHCl2 dichloromethyl radical 4 A' 190 279 89 0.682
S3- Sulfur trimer anion 3 B2 594 423 -171 1.403
AlO Aluminum monoxide 1 Σ 979 653 -326 1.499
ClOO chloroperoxy radical 1 A' 1443 1026 -417 1.407
ClOO chloroperoxy radical 2 A' 414 686 273 0.603
ClOO chloroperoxy radical 3 A' 201 411 210 0.490
ZnCH3 Zinc monomethyl 6 E 315 548 233 0.575
HSO3 HOSO2 4 A 1097 778 -319 1.410