National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 CCSD(T)/cc-pV(T+d)Z
Calculated values were scaled by 0.965.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 294 94 0.681
CH3 Methyl radical 2 A2" 606 480 -127 1.264
NO2 Nitrogen dioxide 1 A1 1318 2600 1282 0.507
NO2 Nitrogen dioxide 2 A1 750 2373 1623 0.316
NO2 Nitrogen dioxide 3 B2 1618 2830 1212 0.572
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
H2POH Phosphinous acid 9 A" 375 262 -113 1.432
Mg2 Magnesium diatomic 1 Σg 51 40 -12 1.292