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 B3LYPultrafine/6-31G*
Calculated values were scaled by 0.958.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.636
CH3CONH2 Acetamide 20 A 259 130 -129 1.998
CH3OH Methyl alcohol 12 A" 200 332 132 0.603
CH3COCH3 Acetone 12 A2 77 47 -30 1.623
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.301
C2H4+ Ethylene cation 4 Au 84 -417 -502 -0.201
CHONH2 formamide 12 A" 289 79 -210 3.656
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.361
C3F8 perfluoropropane 13 A2 276 210 -66 1.316
CH3COOCH3 methyl acetate 27 A" 110 54 -56 2.029
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
C4H8S Thiophene, tetrahydro- 5 A 1464 2945 1481 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2944 1503 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2924 1603 0.452
C4H8S Thiophene, tetrahydro- 8 A 1276 2924 1648 0.436
C4H8S Thiophene, tetrahydro- 11 A 1023 1451 428 0.705
C4H8S Thiophene, tetrahydro- 12 A 888 1448 560 0.613
C4H8S Thiophene, tetrahydro- 13 A 829 1323 494 0.627
C4H8S Thiophene, tetrahydro- 14 A 822 1301 479 0.632
C4H8S Thiophene, tetrahydro- 15 A 678 1270 592 0.534
C4H8S Thiophene, tetrahydro- 16 A 472 1248 776 0.378
C4H8S Thiophene, tetrahydro- 17 A 290 1202 912 0.241
C5H8 Cyclopentene 18 A' 254 135 -119 1.882
NH2CN cyanamide 5 A' 408 584 176 0.699
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.288
C2H3NO3 Oxamic acid 3 A' 2600 3445 845 0.755
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.271
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.256
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.529
C3H6O Oxetane 18 B1 90 68 -22 1.322
C3O2 Carbon suboxide 7 Πu 61 124 63 0.493
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C6H6 Benzvalene 10 A1 996 740 -256 1.345
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.394
H2CS- thioformaldehyde anion 4 B1 450 -164 -614 -2.748
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.255
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.323
CH3OO methylperoxy radical 12 A" 170 135 -35 1.261
CH3 Methyl radical 2 A2" 606 435 -172 1.396
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.268
CH2OH Hydroxymethyl radical 9 A 234 432 198 0.542
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 155 -109 1.707
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 103 -255 3.483
HCCN cyanomethylene 5 Π 129 -278 -407 -0.464
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
HClO4 perchloric acid 12 A" 191 150 -41 1.274
OClO- Chlorine dioxide anion 2 A1 418 323 -95 1.294
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
C3O Tricarbon monoxide 5 Π 109 188 79 0.579
C3 carbon trimer 3 Πu 63 177 114 0.357
SiH- silicon monohydride anion 1 Σ 2175 1728 -447 1.258
ZnH2 Zinc hydride 3 Πu 633 497 -136 1.274
ClOO chloroperoxy radical 2 A' 414 298 -116 1.388
ClOO chloroperoxy radical 3 A' 201 123 -79 1.643
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.740
H2OH2O water dimer 6 A' 311 446 135 0.698
H2OH2O water dimer 7 A' 143 224 81 0.638
H2OH2O water dimer 11 A" 108 166 58 0.649
H2OH2O water dimer 12 A" 88 -59 -147 -1.485
H2POH Phosphinous acid 9 A" 375 244 -132 1.540
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
ZnCN Zinc monocyanide 3 Π 212 51 -161 4.151