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/6-311G*
Calculated values were scaled by 0.8556.

Species Name mode Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 Au 84 408 324 0.206
C2H Ethynyl radical 3 Π 372 627 255 0.593
CH2OH Hydroxymethyl radical 8 A 482 811 329 0.594
CH2OH Hydroxymethyl radical 9 A 234 371 137 0.630
C2H3+ vinyl cation 2 A1 2217 2753 536 0.805
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.684
ZnCl Zinc monochloride 1 Σ 391 266 -124 1.467
S3- Sulfur trimer anion 3 B2 594 384 -210 1.547
ZnH Zinc monohydride 1 Σ 1608 988 -620 1.627
AlO Aluminum monoxide 1 Σ 979 680 -299 1.440
ClOO chloroperoxy radical 2 A' 414 662 248 0.625
ClOO chloroperoxy radical 3 A' 201 410 208 0.491
ZnCH3 Zinc monomethyl 6 E 315 559 244 0.563
HSO3 HOSO2 4 A 1097 780 -317 1.407