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/6-311G*
Calculated values were scaled by 0.9663.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
CH3CONH2 Acetamide 20 A 259 173 -86 1.496
CH3COOH Acetic acid 18 A" 93 70 -23 1.329
CH3OH Methyl alcohol 12 A" 200 342 142 0.584
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
C2H4+ Ethylene cation 4 Au 84 -440 -524 -0.191
CHONH2 formamide 12 A" 289 195 -94 1.483
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.295
C3F8 perfluoropropane 13 A2 276 216 -60 1.278
CH3COOCH3 methyl acetate 27 A" 110 37 -73 2.987
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
C4H8S Thiophene, tetrahydro- 5 A 1464 2955 1491 0.495
C4H8S Thiophene, tetrahydro- 6 A 1441 2954 1513 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2934 1613 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2933 1657 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1448 425 0.707
C4H8S Thiophene, tetrahydro- 12 A 888 1446 558 0.614
C4H8S Thiophene, tetrahydro- 13 A 829 1326 497 0.625
C4H8S Thiophene, tetrahydro- 14 A 822 1304 482 0.631
C4H8S Thiophene, tetrahydro- 15 A 678 1277 599 0.531
C4H8S Thiophene, tetrahydro- 16 A 472 1258 786 0.375
C4H8S Thiophene, tetrahydro- 17 A 290 1209 919 0.240
C5H8 Cyclopentene 18 A' 254 136 -118 1.872
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.277
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.665
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.254
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
HCNO fulminic acid 5 Π 224 165 -59 1.356
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
CH3ONO Methyl nitrite 15 A" 186 107 -79 1.740
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 -116 -566 -3.879
ZnO zinc monoxide 1 Σ 720 544 -176 1.324
ZnS Zinc sulfide 1 Σ 459 337 -122 1.361
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.301
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
C2H Ethynyl radical 3 Π 372 194 -178 1.918
CH3 Methyl radical 2 A2" 606 457 -150 1.327
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.247
CH2OH Hydroxymethyl radical 9 A 234 447 213 0.524
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.582
HCCN cyanomethylene 5 Π 129 -235 -364 -0.548
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
CaF2 Calcium difluoride 2 A1 120 85 -35 1.418
ZnF Zinc monofluoride 1 Σ 620 436 -184 1.422
ZnCl Zinc monochloride 1 Σ 391 248 -142 1.572
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.352
S8 Octasulfur 3 B1 411 321 -90 1.281
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.291
C3 carbon trimer 3 Πu 63 104 41 0.609
Fe(CO)5 Iron pentacarbonyl 15 E' 74 52 -23 1.438
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
H3O+ hydronium cation 2 A1 954 678 -276 1.408
ZnH Zinc monohydride 1 Σ 1608 1064 -543 1.511
FO2 Dioxygen monofluoride 2 A' 579 407 -173 1.425
FO2 Dioxygen monofluoride 3 A' 376 202 -174 1.863
ClOO chloroperoxy radical 2 A' 414 282 -132 1.468
ClOO chloroperoxy radical 3 A' 201 129 -72 1.561
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
OPCl Phosphorus oxychloride 2 A' 308 447 139 0.689
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.748
H2OH2O water dimer 6 A' 311 445 134 0.699
H2OH2O water dimer 7 A' 143 222 79 0.644
H2OH2O water dimer 11 A" 108 181 73 0.595
H2OH2O water dimer 12 A" 88 -43 -131 -2.043
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
ZnCH3 Zinc monomethyl 3 A1 445 356 -89 1.252
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
ClONO chlorine nitrite 4 A' 406 318 -88 1.276
ClONO chlorine nitrite 5 A' 270 189 -81 1.432
ZnCH2 Zinc methylene 3 A1 514 411 -103 1.250