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 B3LYP/6-311+G(3df,2p)
Calculated values were scaled by 0.967.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.624
CH3COOH Acetic acid 18 A" 93 72 -21 1.295
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.276
C5H8 Cyclopentene 18 A' 254 135 -119 1.886
C2H3NO3 Oxamic acid 3 A' 2600 3468 868 0.750
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.681
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 17 A" 815 648 -167 1.258
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.692
C3O2 Carbon suboxide 7 Πu 61 29 -32 2.078
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
NaOH sodium hydroxide 3 Π 300 210 -90 1.430
C2H Ethynyl radical 3 Π 372 294 -78 1.265
C4H9N Cyclobutylamine 21 A' 174 133 -41 1.306
CH2OH Hydroxymethyl radical 9 A 234 396 162 0.591
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.779
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 101 -257 3.559
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.266
PCl5 Phosphorus pentachloride 2 A1' 370 258 -112 1.435
C3 carbon trimer 3 Πu 63 91 27 0.698
MgOH magnesium hydroxide 3 Π 188 117 -71 1.609
ClOO chloroperoxy radical 2 A' 414 316 -98 1.311
ClOO chloroperoxy radical 3 A' 201 109 -93 1.853