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 CCSD(T)/6-31G**
Calculated values were scaled by 0.9485.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CCH propyne 10 E 328 246 -82 1.332
C2H2 Acetylene 4 Πg 612 371 -241 1.652
CH3OH Methyl alcohol 12 A" 200 325 125 0.616
C3H6O Oxetane 18 B1 90 -74 -164 -1.216
NaOH sodium hydroxide 3 Π 300 120 -180 2.500
C2H Ethynyl radical 3 Π 372 277 -95 1.343
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
AsH3+ Arsine cation 2 A1 452 662 210 0.683
CH3CO Acetyl radical 4 A' 1420 3035 1615 0.468
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.550
CH2OH Hydroxymethyl radical 8 A 482 710 228 0.679
CH3 Methyl radical 2 A2" 606 398 -208 1.522
Mg2 Magnesium diatomic 1 Σg 51 279 228 0.183
CH3BO Borane, methyloxo- 7 E 897 1436 539 0.625