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 CCSD(T)/cc-pVTZ
Calculated values were scaled by 0.9748.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 300 100 0.667
C2H4+ Ethylene cation 4 Au 84 -298 -382 -0.282
CHONH2 formamide 12 A" 289 -130 -419 -2.219
C3H6O Oxetane 18 B1 90 -50 -140 -1.783
HCNO fulminic acid 5 Π 224 -204 -428 -1.101
H2CS- thioformaldehyde anion 4 B1 450 163 -287 2.762
CH3 Methyl radical 2 A2" 606 484 -122 1.252
CH2OH Hydroxymethyl radical 9 A 234 420 186 0.557
HCCN cyanomethylene 5 Π 129 -379 -508 -0.340
C2H3+ vinyl cation 2 A1 2217 3290 1073 0.674
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.645
NO2 Nitrogen dioxide 1 A1 1318 2626 1308 0.502
NO2 Nitrogen dioxide 2 A1 750 2397 1647 0.313
NO2 Nitrogen dioxide 3 B2 1618 2859 1241 0.566
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.440
SF5 Sulfur pentafluoride 7 E 818 545 -273 1.500
SF5Cl sulfur chloropentafluoride 3 A1 603 394 -209 1.530
SF5Cl sulfur chloropentafluoride 8 E 909 629 -280 1.446
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.625
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.643
H2POH Phosphinous acid 9 A" 375 262 -113 1.433
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.279