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 MP4/6-311G*
Calculated values were scaled by 0.959.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 350 150 0.571
C2H2 Acetylene 4 Πg 612 311 -301 1.970
BeO beryllium oxide 1 Σ 1457 779 -679 1.871
MgO magnesium oxide 1 Σ 785 1135 350 0.692
LiOH lithium hydroxide 3 Π 257 394 138 0.651
NaOH sodium hydroxide 3 Π 300 184 -116 1.631
CN Cyano radical 1 Σ 2069 2576 508 0.803
C2H Ethynyl radical 2 Σ 1841 2282 442 0.806
C2H Ethynyl radical 3 Π 372 710 339 0.523
CH3 Methyl radical 2 A2" 606 419 -188 1.449
CH2OH Hydroxymethyl radical 9 A 234 462 228 0.506
CH2OH Hydroxymethyl radical 8 A 482 700 218 0.688
SiO Silicon monoxide 1 Σ 1242 971 -271 1.279
FO Oxygen monofluoride 1 Σ 1053 2404 1351 0.438
NO Nitric oxide 1 Σ 1904 3434 1530 0.554
PO Phosphorus monoxide 1 Σ 1233 5730 4497 0.215
Mg2 Magnesium diatomic 1 Σg 51 30 -21 1.713