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/cc-pVDZ
Calculated values were scaled by 0.9473.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CHONH2 formamide 12 A" 289 -260 -549 -1.109
C10H8 naphthalene 27 B2g 770 597 -173 1.290
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.783
C3H6O Oxetane 18 B1 90 34 -56 2.678
HCNO fulminic acid 5 Π 224 -140 -364 -1.601
C6H6 Benzvalene 10 A1 996 729 -267 1.366
H2CS- thioformaldehyde anion 4 B1 450 -186 -636 -2.422
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.314
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.690
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 333 -123 1.369
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 116 -55 1.472
CH3 Methyl radical 2 A2" 606 384 -222 1.578
CH2OH Hydroxymethyl radical 9 A 234 428 194 0.547
ClCO carbonyl monochloride 3 A' 335 264 -71 1.270
HCCN cyanomethylene 5 Π 129 -421 -550 -0.306
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.656
OClO- Chlorine dioxide anion 2 A1 418 308 -110 1.357
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
OPCl Phosphorus oxychloride 2 A' 308 474 166 0.650
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.691
H2POH Phosphinous acid 9 A" 375 230 -145 1.630
Mg2 Magnesium diatomic 1 Σg 51 14 -37 3.676