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-pVTZ
Calculated values were scaled by 0.901.

Species Name mode Symmetry Experiment Theory difference ratio
CH2OH Hydroxymethyl radical 8 A 482 796 314 0.605
CH2OH Hydroxymethyl radical 9 A 234 360 126 0.650
CHCl2 dichloromethyl radical 4 A' 190 287 97 0.661
C2Cl2+ dichloroacetylene cation 4 Πg 318 467 150 0.680
CH3 Methyl radical 2 A2" 606 157 -450 3.868
COBr2 Carbonic dibromide 6 B2 512 356 -156 1.440
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.451
C2H3+ vinyl cation 2 A1 2217 2869 652 0.773
ClCO carbonyl monochloride 3 A' 335 210 -125 1.593
C2H Ethynyl radical 3 Π 372 676 305 0.550
N3 azide radical 3 Πu 457 659 202 0.693
AlO Aluminum monoxide 1 Σ 979 706 -274 1.388
ClOO chloroperoxy radical 1 A' 1443 1079 -364 1.337
ClOO chloroperoxy radical 2 A' 414 730 316 0.567
ClOO chloroperoxy radical 3 A' 201 438 237 0.460