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 LSDA/aug-cc-pVTZ
Calculated values were scaled by 1.0111.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 293 93 0.683
C3H6O 2-Propen-1-ol 24 A 188 119 -69 1.577
C3H6O Oxetane 12 A2 986 813 -173 1.213
C3H6O Oxetane 18 B1 90 -84 -174 -1.063
HCNO fulminic acid 5 Π 224 108 -117 2.084
C6H6 Benzvalene 10 A1 996 762 -234 1.308
H2CS- thioformaldehyde anion 4 B1 450 359 -91 1.254
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.292
C2H Ethynyl radical 3 Π 372 280 -92 1.328
HCCN cyanomethylene 5 Π 129 -91 -220 -1.417
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.684
HClO4 perchloric acid 12 A" 191 156 -35 1.223
C3 carbon trimer 3 Πu 63 -91 -154 -0.699
H3O+ hydronium cation 2 A1 954 772 -183 1.237
C2H4O4 Formic acid dimer 2 Ag 2949 1996 -953 1.478
C2H4O4 Formic acid dimer 18 Bu 2939 2196 -742 1.338
C2H4O4 Formic acid dimer 24 Bu 268 465 197 0.576
H2OH2O water dimer 6 A' 311 467 156 0.666
H2OH2O water dimer 7 A' 143 271 128 0.528
H2OH2O water dimer 8 A' 103 195 92 0.527
H2OH2O water dimer 10 A" 523 794 271 0.659
H2OH2O water dimer 11 A" 108 162 54 0.665
H2OH2O water dimer 12 A" 88 158 70 0.557
H2POH Phosphinous acid 9 A" 375 262 -114 1.434
Mg2 Magnesium diatomic 1 Σg 51 122 71 0.420
ClONO chlorine nitrite 5 A' 270 192 -78 1.407
ZnCN Zinc monocyanide 3 Π 212 164 -48 1.295