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)/aug-cc-pVDZ
Calculated values were scaled by 0.9625.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H4+ Ethylene cation 4 Au 84 -268 -352 -0.314
C2H2 Acetylene 4 Πg 612 354 -258 1.728
CHONH2 formamide 12 A" 289 -45 -334 -6.426
CH2NN diazomethane 6 B1 406 288 -118 1.409
C4H2 Diacetylene 7 Πg 482 -637 -1119 -0.757
C4H2 Diacetylene 8 Πu 630 481 -149 1.310
C4H2 Diacetylene 9 Πu 231 110 -121 2.102
F2CCCF2 tetrafluoroallene 8 E 1248 565 -683 2.210
F2CCCF2 tetrafluoroallene 11 E 90 63 -27 1.420
C3H6O Oxetane 12 A2 986 789 -197 1.250
C3H6O Oxetane 18 B1 90 -79 -169 -1.139
C3H6O Oxetane 23 B2 1228 972 -256 1.264
HCNO fulminic acid 5 Π 224 -236 -461 -0.948
HCCCl Chloroacetylene 5 Π 326 233 -93 1.398
C6H6 Benzvalene 10 A1 996 724 -272 1.375
H2CS- thioformaldehyde anion 4 B1 450 214 -236 2.100
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.288
C2H- Ethynyl anion 3 Π 505 382 -123 1.321
C2H Ethynyl radical 3 Π 372 -152 -524 -2.438
CH3 Methyl radical 2 A2" 606 480 -127 1.265
CH2OH Hydroxymethyl radical 9 A 234 413 179 0.566
HCCN cyanomethylene 5 Π 129 -481 -610 -0.268
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.659
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.353
SF5 Sulfur pentafluoride 2 A1 633 475 -158 1.332
SF5 Sulfur pentafluoride 7 E 818 585 -233 1.397
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.261
C3O Tricarbon monoxide 5 Π 109 -78 -187 -1.392
C3 carbon trimer 3 Πu 63 -167 -230 -0.380
N3 azide radical 3 Πu 457 755 298 0.605
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
SF5Cl sulfur chloropentafluoride 11 E 273 886 613 0.308
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
OPCl Phosphorus oxychloride 2 A' 308 458 150 0.673
OPCl Phosphorus oxychloride 3 A' 492 277 -215 1.778
H2OH2O water dimer 12 A" 88 126 38 0.698
F3- trifluoride anion 1 Σg 461 366 -95 1.260
H2POH Phosphinous acid 9 A" 375 246 -130 1.528
Mg2 Magnesium diatomic 1 Σg 51 24 -27 2.161