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)/6-311G*
Calculated values were scaled by 0.9626.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
C2H2 Acetylene 4 Πg 612 330 -282 1.857
C3H6O Oxetane 18 B1 90 -36 -126 -2.505
LiOH lithium hydroxide 3 Π 257 396 139 0.648
NaOH sodium hydroxide 3 Π 300 203 -97 1.480
CH3 Methyl radical 2 A2" 606 429 -178 1.414
CH2OH Hydroxymethyl radical 8 A 482 691 209 0.698
CH2OH Hydroxymethyl radical 9 A 234 458 224 0.511
CH3CO Acetyl radical 4 A' 1420 3008 1588 0.472
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.630
AsH3+ Arsine cation 2 A1 452 653 201 0.692
CaF2 Calcium difluoride 2 A1 120 59 -61 2.047
Li2O dilithium oxide 3 Πu 112 55 -56 2.016
CaOH Calcium monohydroxide 2 Σ 353 632 279 0.558
CaOH Calcium monohydroxide 3 Π 609 365 -244 1.669
PO Phosphorus monoxide 1 Σ 1233 1924 690 0.641
Mg2 Magnesium diatomic 1 Σg 51 21 -31 2.483
Al2 Aluminum diatomic 1 Σg 286 427 141 0.669
CH3BO Borane, methyloxo- 7 E 897 1436 539 0.624