National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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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
C2H4+ Ethylene cation 4 Au 84 -486 -570 -0.173
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
C2H4O4 Formic acid dimer 13 Au 1050 75 -975 14.091
H2POH Phosphinous acid 9 A" 375 254 -121 1.475
CH3BO Borane, methyloxo- 7 E 897 1414 517 0.634