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 B3LYP/aug-cc-pVQZ
Calculated values were scaled by 0.9689.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.532
NaOH sodium hydroxide 3 Π 300 166 -134 1.803
CH2OH Hydroxymethyl radical 9 A 234 396 162 0.591
C2H3+ vinyl cation 2 A1 2217 2901 684 0.764
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.279
BF3+ boron trifluoride cation 3 E' 1662 964 -697 1.723
BF3+ boron trifluoride cation 4 E' 411 73 -338 5.638
H2POH Phosphinous acid 9 A" 375 254 -121 1.475
CH3BO Borane, methyloxo- 7 E 897 1414 517 0.634