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)=FULL/6-31G*
Calculated values were scaled by 0.9707.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 211 66 0.688
CH3OH Methyl alcohol 12 A" 200 339 139 0.591
C6H6 Benzene 8 B2g 703 540 -163 1.302
C2H4+ Ethylene cation 4 Au 84 -286 -370 -0.294
C2H2 Acetylene 4 Πg 612 348 -264 1.760
CHONH2 formamide 12 A" 289 -191 -479 -1.514
CHCCH2CH3 1-Butyne 22 A" 630 505 -125 1.248
C4H2 Diacetylene 7 Πg 482 276 -206 1.746
C4H2 Diacetylene 8 Πu 630 447 -183 1.410
F2CCCF2 tetrafluoroallene 5 B2 2052 705 -1347 2.912
F2CCCF2 tetrafluoroallene 6 B2 1030 552 -478 1.867
F2CCCF2 tetrafluoroallene 7 B2 581 376 -205 1.546
F2CCCF2 tetrafluoroallene 11 E 90 69 -21 1.311
C3H6O Oxetane 18 B1 90 -69 -159 -1.305
HCNO fulminic acid 5 Π 224 -226 -450 -0.991
HCCCl Chloroacetylene 5 Π 326 204 -122 1.595
C6H6 Benzvalene 10 A1 996 759 -237 1.313
H2CS- thioformaldehyde anion 4 B1 450 -160 -610 -2.806
GeO2 Germanium dioxide 3 Πu 196 120 -75 1.629
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.362
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.483
C2H Ethynyl radical 3 Π 372 297 -74 1.249
CH3 Methyl radical 2 A2" 606 421 -185 1.439
CH2OH Hydroxymethyl radical 8 A 482 719 237 0.671
CH2OH Hydroxymethyl radical 9 A 234 437 203 0.535
HCCN cyanomethylene 5 Π 129 -479 -607 -0.269
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.628
N2O Nitrous oxide 3 Π 596 402 -194 1.482
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.296
Li2O dilithium oxide 3 Πu 112 45 -66 2.462
C3 carbon trimer 3 Πu 63 98 35 0.644
SiH- silicon monohydride anion 1 Σ 2175 1759 -416 1.236
Cl3- trichloride anion 2 Σu 327 264 -63 1.238
CaS Calcium sulfide 1 Σ 462 373 -89 1.238
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.627
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.656
H2OH2O water dimer 11 A" 108 158 50 0.685
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 51 18 -33 2.883
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.328