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 LSDA/6-31G*
Calculated values were scaled by 0.9813.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 349 149 0.573
C2H4+ Ethylene cation 4 Au 84 -793 -877 -0.106
C3F8 perfluoropropane 13 A2 276 199 -77 1.384
C3H6O 2-Propen-1-ol 22 A 377 306 -71 1.234
C3H6O 2-Propen-1-ol 24 A 188 119 -69 1.577
C4H6O2 2,3-Butanedione 13 Au 1111 887 -224 1.253
C4H6O2 2,3-Butanedione 16 Au 48 26 -22 1.818
C4H6O2 2,3-Butanedione 21 Bg 240 69 -171 3.460
C5H12 Propane, 2,2-dimethyl- 12 T1 203 323 120 0.628
C2H3NO3 Oxamic acid 3 A' 2600 3420 820 0.760
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 790 -194 1.246
C2H3NO3 Oxamic acid 21 A" 162 86 -76 1.875
C3H6O Oxetane 12 A2 986 805 -181 1.225
C3H6O Oxetane 18 B1 90 -62 -152 -1.453
C3O2 Carbon suboxide 7 Πu 61 139 78 0.437
HCNO fulminic acid 5 Π 224 -69 -293 -3.248
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 181 -46 1.255
CH3SSCH3 Disulfide, dimethyl 13 A 117 71 -46 1.644
C6H6 Benzvalene 10 A1 996 744 -252 1.339
C2F2 difluoroacetylene 4 Πg 270 166 -104 1.627
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 136 -34 1.252
H2CS- thioformaldehyde anion 4 B1 450 117 -333 3.854
CuO Copper Monoxide 1 Σ 640 931 291 0.687
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.286
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.339
C2H Ethynyl radical 3 Π 372 -342 -713 -1.088
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
CH3 Methyl radical 2 A2" 606 476 -131 1.275
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 879 -257 1.293
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 166 -98 1.590
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 109 -249 3.291
HCCN cyanomethylene 5 Π 129 -207 -336 -0.623
CHCl2 dichloromethyl radical 4 A' 190 284 94 0.668
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.289
C2Cl2 dichloroacetylene 4 Πg 333 245 -88 1.358
HClO4 perchloric acid 12 A" 191 151 -40 1.268
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.232
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.290
CaF2 Calcium difluoride 2 A1 120 19 -101 6.250
OClO- Chlorine dioxide anion 2 A1 418 335 -83 1.249
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.260
C3O Tricarbon monoxide 5 Π 109 192 83 0.567
C3 carbon trimer 3 Πu 63 137 74 0.461
ClOOCl Dichlorine dioxide 1 A 750 1155 405 0.650
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
ZnH2 Zinc hydride 3 Πu 633 490 -142 1.291
C2H4O4 Formic acid dimer 2 Ag 2949 2171 -778 1.358
C2H4O4 Formic acid dimer 18 Bu 2939 2410 -528 1.219
C2H4O4 Formic acid dimer 24 Bu 268 393 125 0.681
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
B2H6 Diborane 14 B2u 369 257 -112 1.436
H2OH2O water dimer 6 A' 311 612 301 0.508
H2OH2O water dimer 7 A' 143 341 198 0.419
H2OH2O water dimer 10 A" 523 806 283 0.649
H2OH2O water dimer 11 A" 108 207 99 0.522
H2OH2O water dimer 12 A" 88 -196 -284 -0.448
H2POH Phosphinous acid 9 A" 375 244 -131 1.539
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ClOF3 Chlorine trifluoride oxide 6 A' 224 181 -43 1.239
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.532
ClONO chlorine nitrite 5 A' 270 185 -85 1.462
ZnCN Zinc monocyanide 3 Π 212 -116 -328 -1.829
HSO3 HOSO2 3 A 1296 1050 -246 1.234