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 0.9603.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
CH3CONH2 Acetamide 20 A 259 129 -130 2.006
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3COCH3 Acetone 12 A2 77 33 -44 2.306
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
C2H4+ Ethylene cation 4 Au 84 -419 -503 -0.201
CHONH2 formamide 12 A" 289 82 -206 3.511
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.265
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.511
C3F8 perfluoropropane 13 A2 276 210 -66 1.313
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.200
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.669
C4H8S Thiophene, tetrahydro- 5 A 1464 2953 1489 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2952 1511 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2932 1611 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2931 1655 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1452 429 0.704
C4H8S Thiophene, tetrahydro- 12 A 888 1451 563 0.612
C4H8S Thiophene, tetrahydro- 13 A 829 1326 497 0.625
C4H8S Thiophene, tetrahydro- 14 A 822 1304 482 0.630
C4H8S Thiophene, tetrahydro- 15 A 678 1274 596 0.532
C4H8S Thiophene, tetrahydro- 16 A 472 1251 779 0.377
C4H8S Thiophene, tetrahydro- 17 A 290 1205 915 0.241
C5H8 Cyclopentene 18 A' 254 134 -120 1.895
C6F6 hexafluorobenzene 7 B2g 719 501 -218 1.435
NH2CN cyanamide 5 A' 408 585 177 0.697
C4H6O2 2,3-Butanedione 21 Bg 240 109 -131 2.199
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 785 -199 1.253
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.498
C3H6O Oxetane 18 B1 90 62 -27 1.438
C3O2 Carbon suboxide 7 Πu 61 124 63 0.491
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C6H6 Benzvalene 10 A1 996 742 -254 1.343
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.390
H2CS- thioformaldehyde anion 4 B1 450 -166 -616 -2.706
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.255
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
CH3 Methyl radical 2 A2" 606 435 -172 1.394
CH2OH Hydroxymethyl radical 9 A 234 433 199 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.757
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.568
HCCN cyanomethylene 5 Π 129 -279 -408 -0.462
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
HClO4 perchloric acid 12 A" 191 151 -40 1.268
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.254
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.257
OClO- Chlorine dioxide anion 2 A1 418 324 -94 1.289
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
C3O Tricarbon monoxide 5 Π 109 189 80 0.578
C3 carbon trimer 3 Πu 63 178 114 0.357
Cu2 Copper dimer 1 Σg 265 387 122 0.684
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 300 -83 1.275
Fe(CO)5 Iron pentacarbonyl 13 E' 474 377 -98 1.259
Fe(CO)5 Iron pentacarbonyl 15 E' 74 33 -41 2.246
SiH- silicon monohydride anion 1 Σ 2175 1731 -444 1.256
ZnH2 Zinc hydride 3 Πu 633 499 -133 1.267
ClOO chloroperoxy radical 2 A' 414 300 -114 1.378
ClOO chloroperoxy radical 3 A' 201 122 -80 1.657
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.663
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.739
H2OH2O water dimer 6 A' 311 445 134 0.698
H2OH2O water dimer 7 A' 143 224 81 0.639
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 -65 -153 -1.348
H2POH Phosphinous acid 9 A" 375 241 -134 1.556
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.531
ZnCN Zinc monocyanide 3 Π 212 49 -163 4.288