National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 ROHF/3-21G
Calculated values were scaled by 0.907.

Species Name mode Symmetry Experiment Theory difference ratio
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.519
COBr2 Carbonic dibromide 4 B1 757 500 -257 1.515
C2H Ethynyl radical 3 Π 372 732 360 0.508
CH3 Methyl radical 2 A2" 606 170 -436 3.562
CH2OH Hydroxymethyl radical 8 A 482 784 302 0.615
CH2OH Hydroxymethyl radical 9 A 234 359 125 0.651
C2H3+ vinyl cation 2 A1 2217 2895 678 0.766
CCl carbon monochloride 1 Σ 877 572 -305 1.534
C2Cl2+ dichloroacetylene cation 4 Πg 318 684 366 0.464
OClO Chlorine dioxide 1 A1 946 594 -351 1.591
OClO Chlorine dioxide 2 A1 448 268 -180 1.672
OClO Chlorine dioxide 3 B2 1110 825 -285 1.346
MgOH magnesium hydroxide 3 Π 188 358 170 0.526
C4 Carbon tetramer 4 Πg 323 500 177 0.645
S3- Sulfur trimer anion 3 B2 594 -277 -871 -2.144
SiH- silicon monohydride anion 1 Σ 2175 1626 -549 1.337
SiCl Clorosilylidyne 1 Σ 536 392 -143 1.366
NBr nitrogen monobromide 1 Σ 692 70 -622 9.949
HS2 Thiosulfeno radical 3 A' 596 310 -286 1.924
SCl sulfur monochloride 1 Σ 577 431 -145 1.337
BrO Bromine monoxide 1 Σ 726 54 -672 13.502
ClOO chloroperoxy radical 1 A' 1443 986 -457 1.463
ClOO chloroperoxy radical 2 A' 414 703 289 0.589
ClOO chloroperoxy radical 3 A' 201 376 175 0.536
SF3 Sulfur trifluoride 5 A" 682 388 -294 1.759
ClS2 Sulfur chloride 1 A' 662 425 -237 1.558
HNB hydrogen nitrogen boron 3 Π 433 625 192 0.692
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
HSO3 HOSO2 3 A 1296 819 -477 1.582
HSO3 HOSO2 4 A 1097 778 -319 1.411