National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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
CH3OH Methyl alcohol 12 A" 200 325 125 0.616
C2H2 Acetylene 4 Πg 612 371 -241 1.652
CH3CCH propyne 10 E 328 246 -82 1.332
C10H8 naphthalene 27 B2g 770 410 -360 1.880
C10H8 naphthalene 28 B2g 461 234 -227 1.968
F2CCCF2 tetrafluoroallene 5 B2 2052 687 -1365 2.989
F2CCCF2 tetrafluoroallene 6 B2 1030 537 -493 1.918
F2CCCF2 tetrafluoroallene 7 B2 581 366 -215 1.587
F2CCCF2 tetrafluoroallene 11 E 90 64 -26 1.413
C3H6O Oxetane 18 B1 90 -74 -164 -1.216
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 -167 -617 -2.694
NaOH sodium hydroxide 3 Π 300 120 -180 2.500
C2H Ethynyl radical 3 Π 372 277 -95 1.343
CH3 Methyl radical 2 A2" 606 398 -208 1.522
CH2OH Hydroxymethyl radical 8 A 482 710 228 0.679
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.550
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
OClO- Chlorine dioxide anion 2 A1 418 313 -105 1.334
Li2O dilithium oxide 3 Πu 112 49 -63 2.286
CaS Calcium sulfide 1 Σ 462 365 -97 1.267
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.696
H2OH2O water dimer 11 A" 108 157 49 0.688
Mg2 Magnesium diatomic 1 Σg 51 279 228 0.183
ZnCN Zinc monocyanide 3 Π 212 56 -156 3.780