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 BLYP/6-31G*
Calculated values were scaled by 0.9919.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
CH3COOH Acetic acid 18 A" 93 65 -28 1.422
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3COCH3 Acetone 12 A2 77 44 -33 1.757
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 274 -59 1.214
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.265
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.324
C2H4+ Ethylene cation 4 Au 84 -540 -625 -0.156
C2H2 Acetylene 4 Πg 612 419 -193 1.462
CHONH2 formamide 12 A" 289 -103 -391 -2.810
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.290
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.588
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 520 -112 1.214
CH3COCH2CH3 2-Butanone 33 A" 87 -27 -114 -3.164
CH3COOCH3 methyl acetate 27 A" 110 23 -87 4.814
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.210
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 106 -24 1.225
C2F4 Tetrafluoroethylene 7 B2g 508 404 -104 1.257
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.212
C5H8 Cyclopentene 18 A' 254 129 -125 1.963
C2H4O3 trioxolane124 21 B 193 154 -39 1.250
C2H2N4 sym-tetrazine 18 B3u 254 159 -95 1.596
C6F6 hexafluorobenzene 7 B2g 719 461 -258 1.561
NH2CN cyanamide 5 A' 408 613 205 0.665
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 104 -136 2.300
C4H2 Diacetylene 8 Πu 630 487 -143 1.292
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.664
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 772 -212 1.275
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.214
C2H3NO3 Oxamic acid 20 A" 315 254 -61 1.240
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.577
C3H6O Oxetane 18 B1 90 56 -34 1.614
C3H6O Oxetane 23 B2 1228 973 -255 1.263
C3O2 Carbon suboxide 7 Πu 61 134 73 0.456
HCNO fulminic acid 5 Π 224 -252 -476 -0.891
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 31 B 721 590 -131 1.222
C5H8 1,4-Pentadiene 33 B 331 103 -228 3.201
HCCCl Chloroacetylene 5 Π 326 244 -82 1.335
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.220
CH3ONO Methyl nitrite 15 A" 186 133 -53 1.395
C6H6 Benzvalene 10 A1 996 737 -259 1.352
C2F2 difluoroacetylene 4 Πg 270 -150 -420 -1.805
H2CS- thioformaldehyde anion 4 B1 450 -221 -671 -2.032
GeO2 Germanium dioxide 3 Πu 196 156 -40 1.255
NaOH sodium hydroxide 3 Π 300 -326 -626 -0.921
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
CCl2 dichloromethylene 3 B2 758 625 -133 1.212
FCO+ Carbonyl fluoride cation 3 Π 650 517 -133 1.257
C2H Ethynyl radical 3 Π 372 -1369 -1741 -0.271
CH3OO methylperoxy radical 12 A" 170 131 -39 1.301
CH3 Methyl radical 2 A2" 606 454 -152 1.335
C4H9N Cyclobutylamine 21 A' 174 135 -39 1.288
CH2OH Hydroxymethyl radical 9 A 234 452 218 0.518
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 871 -265 1.304
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 159 -105 1.662
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.383
HCCN cyanomethylene 5 Π 129 -303 -432 -0.425
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.224
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.227
OH- hydroxide anion 1 Σ 3738 3225 -513 1.159
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
CBr2 dibromomethylene 3 B2 660 542 -118 1.218
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.310
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.687
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.338
HClO4 perchloric acid 6 A' 569 464 -105 1.227
HClO4 perchloric acid 7 A' 548 427 -121 1.284
HClO4 perchloric acid 8 A' 405 316 -89 1.283
HClO4 perchloric acid 10 A" 576 466 -110 1.236
HClO4 perchloric acid 11 A" 408 317 -91 1.285
HClO4 perchloric acid 12 A" 191 129 -62 1.479
ClFO3 Perchloryl fluoride 3 A1 549 433 -116 1.267
ClFO3 Perchloryl fluoride 5 E 589 471 -118 1.249
ClFO3 Perchloryl fluoride 6 E 405 306 -99 1.325
BF3+ boron trifluoride cation 2 A2" 202 536 334 0.377
BF3+ boron trifluoride cation 3 E' 1662 1119 -543 1.485
BF3+ boron trifluoride cation 4 E' 411 277 -134 1.486
SOCl2 thionyl chloride 4 A' 194 147 -47 1.315
PCl3 Phosphorus trichloride 4 E 198 162 -36 1.220
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
F2SO Thionyl Fluoride 4 A' 378 297 -81 1.272
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.223
SF4 Sulfur tetrafluoride 4 A1 228 168 -60 1.360
BrF3 Bromine trifluoride 3 A1 242 183 -59 1.323
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.253
HSO3F Fluorosulfonic acid 8 A 551 453 -98 1.217
HSO3F Fluorosulfonic acid 11 A 390 309 -81 1.260
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
BrF5 bromine pentafluoride 8 E 415 326 -89 1.272
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.395
ClF3 Chlorine trifluoride 6 B2 442 334 -108 1.325
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.340
SO2Cl2 Sulfuryl chloride 3 A1 408 319 -89 1.278
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.279
SO2Cl2 Sulfuryl chloride 5 A2 282 232 -50 1.218
SO2Cl2 Sulfuryl chloride 7 B1 388 303 -85 1.280
S2Cl2 Disulfur dichloride 2 A 466 368 -98 1.265
S2Cl2 Disulfur dichloride 5 B 461 356 -105 1.295
NCl3 nitrogen trichloride 3 E 642 477 -165 1.346
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
OClO- Chlorine dioxide anion 2 A1 418 307 -111 1.362
S8 Octasulfur 3 B1 411 263 -148 1.564
S8 Octasulfur 10 E3 437 319 -118 1.370
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.535
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.459
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.230
SF5 Sulfur pentafluoride 3 A1 554 418 -136 1.324
SF5 Sulfur pentafluoride 8 E 525 414 -111 1.267
SF5 Sulfur pentafluoride 9 E 387 286 -101 1.355
C3O Tricarbon monoxide 5 Π 109 195 86 0.560
C3 carbon trimer 3 Πu 63 170 107 0.373
CaOH Calcium monohydroxide 3 Π 353 283 -70 1.248
Cu2 Copper dimer 1 Σg 265 407 142 0.650
ClOOCl Dichlorine dioxide 1 A 750 1128 378 0.665
ClOOCl Dichlorine dioxide 5 B 653 500 -153 1.305
ClOOCl Dichlorine dioxide 6 B 419 331 -88 1.266
S3- Sulfur trimer anion 3 B2 594 485 -109 1.226
SiH- silicon monohydride anion 1 Σ 2175 1711 -464 1.271
SF5Cl sulfur chloropentafluoride 4 A1 404 320 -84 1.263
SF5Cl sulfur chloropentafluoride 9 E 592 483 -110 1.227
SF5Cl sulfur chloropentafluoride 11 E 273 217 -56 1.258
SF2 sulfur difluoride 2 A1 355 288 -67 1.231
ZnH2 Zinc hydride 3 Πu 633 489 -143 1.292
ClONO2 Chlorine nitrate 7 A' 273 211 -62 1.294
CaS Calcium sulfide 1 Σ 462 379 -83 1.218
OPCl Phosphorus oxychloride 2 A' 308 446 138 0.691
OPCl Phosphorus oxychloride 3 A' 492 270 -222 1.824
BrOBr Bromine oxide 3 B2 629 496 -133 1.268
H2OH2O water dimer 6 A' 311 478 167 0.651
H2OH2O water dimer 7 A' 143 237 94 0.602
H2OH2O water dimer 11 A" 108 184 76 0.586
H2OH2O water dimer 12 A" 88 -129 -217 -0.681
H2POH Phosphinous acid 9 A" 375 228 -147 1.646
ClOF3 Chlorine trifluoride oxide 4 A' 482 376 -106 1.281
ClOF3 Chlorine trifluoride oxide 5 A' 319 246 -73 1.294
ClOF3 Chlorine trifluoride oxide 6 A' 224 161 -63 1.393
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.222
ClOF3 Chlorine trifluoride oxide 9 A" 412 323 -89 1.274
ClS2 Sulfur chloride 2 A' 450 353 -97 1.276
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.236
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
ClONO chlorine nitrite 4 A' 406 290 -116 1.400
ClONO chlorine nitrite 5 A' 270 155 -115 1.747
ZnCN Zinc monocyanide 3 Π 212 -81 -293 -2.631
BrONO Bromine nitrite 4 A' 420 323 -97 1.300
HSO3 HOSO2 3 A 1296 1059 -237 1.224
HSO3 HOSO2 5 A 759 624 -135 1.216