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 PBEPBEultrafine/6-31G*
Calculated values were scaled by 0.9835.

Species Name mode Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 A" 145 212 67 0.684
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
CH3CONH2 Acetamide 20 A 259 161 -98 1.609
CH3COOH Acetic acid 18 A" 93 60 -33 1.540
CH3OH Methyl alcohol 12 A" 200 344 144 0.581
CH3COCH3 Acetone 12 A2 77 39 -38 1.964
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.300
C2H2 Acetylene 4 Πg 612 445 -167 1.376
CHONH2 formamide 12 A" 289 68 -220 4.230
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.275
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.452
CH3COCH2CH3 2-Butanone 33 A" 87 19 -68 4.553
CH3COOCH3 methyl acetate 27 A" 110 17 -93 6.455
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
C5H12 Pentane 23 A2 131 107 -24 1.227
C4H8S Thiophene, tetrahydro- 5 A 1464 2954 1490 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2954 1513 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2939 1618 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2938 1662 0.434
C4H8S Thiophene, tetrahydro- 11 A 1023 1437 414 0.712
C4H8S Thiophene, tetrahydro- 12 A 888 1434 546 0.619
C4H8S Thiophene, tetrahydro- 13 A 829 1311 482 0.632
C4H8S Thiophene, tetrahydro- 14 A 822 1286 464 0.639
C4H8S Thiophene, tetrahydro- 15 A 678 1257 579 0.540
C4H8S Thiophene, tetrahydro- 16 A 472 1236 764 0.382
C4H8S Thiophene, tetrahydro- 17 A 290 1195 905 0.243
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.230
C5H8 Cyclopentene 18 A' 254 143 -111 1.775
C2H3N3 1H-1,2,4-Triazole 18 A" 640 520 -120 1.231
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
NH2CN cyanamide 5 A' 408 592 184 0.690
C4H2 Diacetylene 8 Πu 630 503 -127 1.253
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.272
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.406
C3H6O Oxetane 18 B1 90 25 -65 3.643
C3O2 Carbon suboxide 7 Πu 61 123 62 0.494
HCNO fulminic acid 5 Π 224 -230 -454 -0.973
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 31 B 721 585 -136 1.233
C5H8 1,4-Pentadiene 33 B 331 100 -231 3.320
HCCCl Chloroacetylene 5 Π 326 254 -72 1.283
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 A" 186 144 -42 1.290
C6H6 Benzvalene 10 A1 996 739 -257 1.348
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 139 -31 1.221
H2CS- thioformaldehyde anion 4 B1 450 -147 -597 -3.070
C4H6O Cyclobutanone 12 A2 1163 910 -253 1.277
C4H6O Cyclobutanone 13 A2 909 590 -319 1.541
C4H6O Cyclobutanone 20 B1 63 -32 -95 -1.956
LiOH lithium hydroxide 3 Π 257 205 -51 1.251
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.291
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 339 -117 1.344
FCO+ Carbonyl fluoride cation 3 Π 650 521 -129 1.248
CH3OO methylperoxy radical 12 A" 170 137 -33 1.240
CH3 Methyl radical 2 A2" 606 459 -148 1.323
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.525
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 163 -101 1.621
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 107 -251 3.334
HCCN cyanomethylene 5 Π 129 -306 -435 -0.422
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.641
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.323
C2Cl2 dichloroacetylene 4 Πg 333 201 -132 1.656
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.268
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.249
F2SO Thionyl Fluoride 4 A' 378 305 -73 1.238
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.334
BrF3 Bromine trifluoride 3 A1 242 193 -49 1.252
HSO3F Fluorosulfonic acid 11 A 390 314 -76 1.243
ClF3 Chlorine trifluoride 3 A1 328 257 -71 1.278
ClF3 Chlorine trifluoride 6 B2 442 354 -88 1.250
Cl2O Dichlorine monoxide 3 B2 686 550 -136 1.248
NCl3 nitrogen trichloride 3 E 642 515 -127 1.246
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
OClO- Chlorine dioxide anion 2 A1 418 319 -99 1.309
S8 Octasulfur 3 B1 411 311 -100 1.320
S8 Octasulfur 10 E3 437 357 -80 1.223
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.416
N2O3 Dinitrogen trioxide 9 A" 63 139 76 0.454
SF5 Sulfur pentafluoride 3 A1 554 439 -114 1.261
SF5 Sulfur pentafluoride 9 E 387 296 -91 1.308
C3O Tricarbon monoxide 5 Π 109 177 68 0.615
C3 carbon trimer 3 Πu 63 109 46 0.581
C4 Carbon tetramer 4 Πg 323 210 -113 1.537
ClOOCl Dichlorine dioxide 1 A 750 1163 413 0.645
ClOOCl Dichlorine dioxide 5 B 653 523 -130 1.249
SiH- silicon monohydride anion 1 Σ 2175 1734 -441 1.255
B2H6 Diborane 14 B2u 369 294 -75 1.254
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.763
H2OH2O water dimer 6 A' 311 493 182 0.631
H2OH2O water dimer 7 A' 143 250 107 0.573
H2OH2O water dimer 11 A" 108 188 80 0.574
H2OH2O water dimer 12 A" 88 -134 -222 -0.655
H2POH Phosphinous acid 9 A" 375 233 -142 1.610
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.496
ClOF3 Chlorine trifluoride oxide 6 A' 224 170 -54 1.314
ClONO chlorine nitrite 4 A' 406 309 -97 1.313
ClONO chlorine nitrite 5 A' 270 158 -112 1.708
ZnCN Zinc monocyanide 3 Π 212 -87 -299 -2.425