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 B3LYP/6-31G**
Calculated values were scaled by 0.9608.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 106 -153 2.446
CH3OH Methyl alcohol 12 A" 200 323 123 0.620
CH3COCH3 Acetone 12 A2 77 39 -38 1.974
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.272
C2H4+ Ethylene cation 4 Au 84 -447 -531 -0.188
CHONH2 formamide 12 A" 289 158 -131 1.831
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.274
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.510
C3F8 perfluoropropane 13 A2 276 210 -66 1.313
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.497
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.682
C4H8S Thiophene, tetrahydro- 5 A 1464 2951 1487 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2950 1509 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2930 1609 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2930 1654 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1438 415 0.711
C4H8S Thiophene, tetrahydro- 12 A 888 1436 548 0.618
C4H8S Thiophene, tetrahydro- 13 A 829 1317 488 0.629
C4H8S Thiophene, tetrahydro- 14 A 822 1295 473 0.635
C4H8S Thiophene, tetrahydro- 15 A 678 1264 586 0.536
C4H8S Thiophene, tetrahydro- 16 A 472 1242 770 0.380
C4H8S Thiophene, tetrahydro- 17 A 290 1198 908 0.242
C5H8 Cyclopentene 18 A' 254 134 -120 1.894
C6F6 hexafluorobenzene 7 B2g 719 501 -218 1.434
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.380
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.678
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 16 A" 984 784 -200 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.410
C3H6O Oxetane 18 B1 90 61 -29 1.480
C3O2 Carbon suboxide 7 Πu 61 124 63 0.491
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C6H6 Benzvalene 10 A1 996 743 -253 1.340
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.389
H2CS- thioformaldehyde anion 4 B1 450 -140 -590 -3.208
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.254
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
CH3OO methylperoxy radical 12 A" 170 129 -41 1.321
CH3 Methyl radical 2 A2" 606 444 -163 1.366
CH2OH Hydroxymethyl radical 9 A 234 422 188 0.554
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 151 -113 1.754
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 102 -256 3.524
HCCN cyanomethylene 5 Π 129 -266 -395 -0.484
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.274
HClO4 perchloric acid 12 A" 191 131 -60 1.455
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.253
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.256
OClO- Chlorine dioxide anion 2 A1 418 325 -93 1.288
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.446
SF5 Sulfur pentafluoride 9 E 387 306 -82 1.267
C3O Tricarbon monoxide 5 Π 109 189 80 0.578
C3 carbon trimer 3 Πu 63 178 114 0.357
SiH- silicon monohydride anion 1 Σ 2175 1741 -434 1.249
Cu2 Copper dimer 1 Σg 265 387 123 0.683
H3O+ hydronium cation 2 A1 954 754 -200 1.266
ZnH2 Zinc hydride 3 Πu 633 485 -147 1.304
ClOO chloroperoxy radical 2 A' 414 300 -113 1.378
ClOO chloroperoxy radical 3 A' 201 122 -80 1.656
H2OH2O water dimer 12 A" 88 35 -53 2.548
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
H2POH Phosphinous acid 9 A" 375 243 -132 1.545
H2OH2O water dimer 11 A" 108 167 59 0.646
H2OH2O water dimer 7 A' 143 211 68 0.679
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.738
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.663
ZnCN Zinc monocyanide 3 Π 212 49 -163 4.286