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 QCISD(T)/cc-pVDZ
Calculated values were scaled by 0.9531.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
C2H4+ Ethylene cation 4 Au 84 -270 -354 -0.312
HCN+ hydrogen cyanide cation 3 Π 760 2061 1301 0.369
CHONH2 formamide 12 A" 289 -274 -563 -1.053
C10H8 naphthalene 27 B2g 770 540 -230 1.426
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.747
F2CCCF2 tetrafluoroallene 5 B2 2052 693 -1359 2.963
F2CCCF2 tetrafluoroallene 6 B2 1030 552 -478 1.867
F2CCCF2 tetrafluoroallene 7 B2 581 371 -210 1.564
C3H6O Oxetane 18 B1 90 -35 -125 -2.572
HCNO fulminic acid 5 Π 224 -340 -564 -0.658
C6H6 Benzvalene 10 A1 996 722 -274 1.380
H2CS- thioformaldehyde anion 4 B1 450 -214 -664 -2.106
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.341
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.401
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.441
C2H Ethynyl radical 3 Π 372 244 -128 1.525
CH3 Methyl radical 2 A2" 606 383 -223 1.582
CH2OH Hydroxymethyl radical 9 A 234 436 202 0.537
HCCN cyanomethylene 5 Π 129 -431 -560 -0.299
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
HClO4 perchloric acid 12 A" 191 137 -54 1.396
OClO- Chlorine dioxide anion 1 A1 790 627 -163 1.260
OClO- Chlorine dioxide anion 2 A1 418 288 -130 1.452
Li2O dilithium oxide 3 Πu 112 87 -24 1.279
FO Oxygen monofluoride 1 Σ 1053 801 -252 1.314
TiO Titanium monoxide 1 Σ 1009 2212 1203 0.456
KrF2 Krypton difluoride 1 Σg 449 229 -220 1.958
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.272
BrF+ bromine fluoride cation 1 Σ 750 590 -160 1.271
HOClO Chlorous acid 4 A 592 416 -175 1.422
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
H2OH2O water dimer 11 A" 108 168 60 0.643
H2POH Phosphinous acid 9 A" 375 231 -144 1.626
Mg2 Magnesium diatomic 1 Σg 51 16 -35 3.150