return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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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