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-pVDZ
Calculated values were scaled by 0.9788.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 340 140 0.587
C2H4+ Ethylene cation 4 Au 84 -255 -339 -0.330
CHONH2 formamide 12 A" 289 -282 -571 -1.022
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.694
CH2NN diazomethane 6 B1 406 264 -142 1.536
F2CCCF2 tetrafluoroallene 5 B2 2052 713 -1339 2.878
F2CCCF2 tetrafluoroallene 6 B2 1030 568 -462 1.815
F2CCCF2 tetrafluoroallene 7 B2 581 382 -199 1.521
C3H6O Oxetane 18 B1 90 -34 -123 -2.671
HCNO fulminic acid 5 Π 224 -340 -564 -0.658
C6H6 Benzvalene 10 A1 996 741 -255 1.343
H2CS- thioformaldehyde anion 4 B1 450 -219 -669 -2.058
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.299
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 334 -122 1.364
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
C2H Ethynyl radical 3 Π 372 190 -182 1.955
CH3 Methyl radical 2 A2" 606 394 -212 1.539
CH2OH Hydroxymethyl radical 8 A 482 692 210 0.697
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.523
HCCN cyanomethylene 5 Π 129 -439 -568 -0.294
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
HClO4 perchloric acid 12 A" 191 143 -48 1.340
FOOF Perfluoroperoxide 4 A 202 161 -41 1.251
OClO- Chlorine dioxide anion 2 A1 418 300 -118 1.391
Li2O dilithium oxide 3 Πu 112 91 -21 1.229
C3 carbon trimer 3 Πu 63 103 40 0.616
KrF2 Krypton difluoride 1 Σg 449 167 -282 2.689
KrF2 Krypton difluoride 3 Πu 235 184 -52 1.281
SiH- silicon monohydride anion 1 Σ 2175 1757 -418 1.238
HOClO Chlorous acid 4 A 592 421 -171 1.406
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.643
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.690
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.624
H2POH Phosphinous acid 9 A" 375 237 -138 1.585
Mg2 Magnesium diatomic 1 Σg 51 17 -34 3.059