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 QCISD(T)/6-311G*
Calculated values were scaled by 0.9628.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
C2H2 Acetylene 4 Πg 612 326 -286 1.878
C3H6O Oxetane 18 B1 90 -38 -128 -2.379
LiOH lithium hydroxide 3 Π 257 395 139 0.649
NaOH sodium hydroxide 3 Π 300 227 -73 1.324
CH3CO Acetyl radical 3 A' 1875 1427 -448 1.314
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.510
CH2OH Hydroxymethyl radical 8 A 482 694 212 0.694
CHCl2 dichloromethyl radical 4 A' 190 301 111 0.631
CH3 Methyl radical 2 A2" 606 428 -178 1.416
AsH3+ Arsine cation 2 A1 452 653 201 0.692
CaF2 Calcium difluoride 2 A1 120 59 -61 2.024
Li2O dilithium oxide 3 Πu 112 56 -56 2.006
CaOH Calcium monohydroxide 2 Σ 353 633 280 0.558
CaOH Calcium monohydroxide 3 Π 609 359 -250 1.697
Mg2 Magnesium diatomic 1 Σg 51 20 -31 2.496
Al2 Aluminum diatomic 1 Σg 286 421 135 0.679
CH3BO Borane, methyloxo- 7 E 897 1436 539 0.624