return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 wB97X-D/LANL2DZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 778 -228 1.294
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 315 -67 1.213
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 257 -51 1.201
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 270 -63 1.234
C2H6O2S Dimethyl sulfone 6 A1 1013 811 -202 1.250
C2H6O2S Dimethyl sulfone 8 A1 496 342 -154 1.449
C2H6O2S Dimethyl sulfone 9 A1 294 225 -69 1.306
C2H6O2S Dimethyl sulfone 13 A2 326 240 -86 1.359
C2H6O2S Dimethyl sulfone 19 B1 396 280 -116 1.416
C2H6O2S Dimethyl sulfone 20 B1 262 183 -79 1.430
C2H6O2S Dimethyl sulfone 27 B2 465 331 -134 1.404
CH3NH2 methyl amine 9 A' 780 552 -228 1.413
CH3CHO+ acetaldehyde cation 15 A" 145 114 -31 1.270
CH2I2 Diiodomethane 3 A1 704 493 -211 1.427
CH2I2 Diiodomethane 4 A1 285 123 -162 2.317
CH2I2 Diiodomethane 9 B2 738 596 -142 1.238
CH3SCH3+ dimethyl sulfide cation 15 B1 172 90 -82 1.911
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.270
CH3CH2CH2CH3 Butane 5 Ag 1442 434 -1008 3.320
CH3CH2CH2CH3 Butane 8 Ag 1151 862 -289 1.335
CH3CH2CH2CH3 Butane 30 Bu 1461 3061 1600 0.477
CH3CH2CH2CH3 Butane 35 Bu 964 3154 2190 0.306
C3F6 hexafluoropropene 21 A" 60 22 -38 2.737
CH3CH2CHO Propanal 24 torsion A" 135 110 -25 1.230
HNCNH diiminomethane 8 B 890 696 -194 1.279
C4H8 cyclobutane 6 torsion A1 199 138 -61 1.438
N2H4 Hydrazine 6 A 780 647 -133 1.205
N2H4 Hydrazine 8 B 3350 3752 402 0.893
N2H4 Hydrazine 12 B 966 547 -419 1.765
CF3CHF2 pentafluoroethane 18 torsion A" 75 61 -14 1.227
CH3CHFCH3 2-Fluoropropane 27 A" 243 181 -62 1.342
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1006 -385 1.383
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1279 389 0.696
C3O2 Carbon suboxide 7 Πu 61 135 74 0.453
HCNO fulminic acid 5 torsion Π 224 413 189 0.542
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 716 -2363 4.299
C6H6 Benzvalene 10 A1 996 799 -197 1.246
H2CS- thioformaldehyde anion 4 B1 450 321 -129 1.402
CaO Calcium monoxide 1 Σ 723 597 -125 1.209
LiOH lithium hydroxide 3 Π 257 483 226 0.531
SiF2+ Silicon difluoride cation 2 A1 350 251 -99 1.395
CFCl2 dichlorofluoromethyl radical 2 A' 747 579 -168 1.291
SF6 Sulfur Hexafluoride 1 A1g 774 595 -179 1.300
SF6 Sulfur Hexafluoride 4 T1u 616 406 -209 1.515
SF6 Sulfur Hexafluoride 5 T2g 525 351 -174 1.495
SF6 Sulfur Hexafluoride 6 T2u 347 230 -117 1.511
HCO Formyl radical 1 A' 2434 2862 428 0.851
HNCS Isothiocyanic acid 1 A' 3539 3980 442 0.889
HNCS Isothiocyanic acid 4 A' 615 461 -154 1.335
HNCS Isothiocyanic acid 5 A' 469 307 -162 1.528
HNCS Isothiocyanic acid 6 A" 539 446 -93 1.210
CH3SO2NH2 methanesulfonamide 10 A' 778 647 -131 1.202
CH3SO2NH2 methanesulfonamide 11 A' 689 517 -172 1.331
CH3SO2NH2 methanesulfonamide 12 A' 533 374 -159 1.425
CH3SO2NH2 methanesulfonamide 13 A' 493 343 -150 1.438
CH3SO2NH2 methanesulfonamide 14 A' 318 248 -70 1.280
CH3SO2NH2 methanesulfonamide 15 A" 3320 3756 436 0.884
CH3SO2NH2 methanesulfonamide 21 A" 429 325 -104 1.319
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
CBr2 dibromomethylene 3 B2 660 548 -112 1.204
CH2Cl chloromethyl radical 4 B1 402 215 -187 1.873
SO2 Sulfur dioxide 1 A1 1151 927 -224 1.242
SO2 Sulfur dioxide 2 A1 518 411 -107 1.260
SO2 Sulfur dioxide 3 B2 1362 1008 -354 1.351
SO3 Sulfur trioxide 1 A1' 1065 797 -268 1.337
SO3 Sulfur trioxide 2 A2" 498 285 -213 1.749
SO3 Sulfur trioxide 3 E' 1391 1005 -386 1.385
SO3 Sulfur trioxide 4 E' 530 354 -176 1.495
PF5 Phosphorus pentafluoride 1 A1' 816 668 -148 1.222
PF5 Phosphorus pentafluoride 4 A2" 575 440 -135 1.306
PF5 Phosphorus pentafluoride 6 E' 533 403 -130 1.322
PF5 Phosphorus pentafluoride 7 torsion E' 174 132 -42 1.317
PF5 Phosphorus pentafluoride 8 E" 520 384 -136 1.354
NH3 Ammonia 2 torsion A1 950 332 -618 2.864
NH3 Ammonia 3 E 3444 3875 431 0.889
H2O2 Hydrogen peroxide 4 torsion A 371 208 -163 1.786
SF4 Sulfur tetrafluoride 3 A1 532 380 -152 1.400
SF4 Sulfur tetrafluoride 4 A1 228 114 -114 1.996
SF4 Sulfur tetrafluoride 7 B1 353 270 -83 1.309
SF4 Sulfur tetrafluoride 9 B2 475 395 -80 1.201
IF5 pentafluoroiodine 4 B1 276 225 -51 1.224
IF5 pentafluoroiodine 9 E 189 155 -34 1.219
CaBr2 Calcium dibromide 3 Πu 72 53 -19 1.367
SiBr4 Silicon tetrabromide 2 E 90 75 -15 1.207
ClF3 Chlorine trifluoride 1 A1 752 614 -138 1.225
ClF3 Chlorine trifluoride 3 A1 328 231 -97 1.419
ClF3 Chlorine trifluoride 4 B1 328 235 -93 1.395
ClF3 Chlorine trifluoride 6 B2 442 322 -120 1.371
HeH+ Helium hydride cation 1 Σ 2911 4939 2028 0.589
CaBr Calcium monobromide 1 Σ 284 232 -52 1.224
OClO- Chlorine dioxide anion 1 A1 790 563 -227 1.402
OClO- Chlorine dioxide anion 2 A1 418 236 -182 1.774
OClO- Chlorine dioxide anion 3 B2 823 602 -221 1.367
OClO Chlorine dioxide 1 A1 946 697 -248 1.356
OClO Chlorine dioxide 2 A1 448 294 -153 1.521
OClO Chlorine dioxide 3 B2 1110 749 -361 1.482
BCl3+ Boron Trichloride cation 3 E' 1104 687 -417 1.607
C3O Tricarbon monoxide 5 Π 109 217 108 0.503
SiC2 Silicon dicarbide 3 B2 196 -334 -530 -0.588
C3 carbon trimer 3 Πu 63 281 217 0.226
S3 Sulfur trimer 2 A1 281 502 221 0.560
NI3 Nitrogen triiodide 3 E 354 575 221 0.616
H2S2 Disulfane 4 torsion A 417 329 -89 1.271
SeF4 Selenium tetrafluoride 3 A1 361 300 -61 1.205
SeF4 Selenium tetrafluoride 4 A1 156 106 -50 1.478
XeF4 Xenon tetrafluoride 2 A2u 291 241 -50 1.205
XeF4 Xenon tetrafluoride 4 B2g 218 173 -45 1.257
XeF4 Xenon tetrafluoride 5 B2u 216 142 -74 1.526
XeF4 Xenon tetrafluoride 7 Eu 161 116 -45 1.391
SiH2D2 silane-d2 6 B1 2183 1660 -523 1.315
SiH2D2 silane-d2 8 B2 1601 2298 697 0.697
SF2 sulfur difluoride 2 A1 355 272 -83 1.305
PF2 Phosphorus difluoride 2 A1 366 293 -73 1.250
PF2+ Phosphorus difluoride cation 3 B2 1049 872 -177 1.203
C2H4O4 Formic acid dimer 13 Au 69 103 34 0.671
IO Iodine monoxide 1 Σ 681 562 -119 1.212
SiF3 Silicon trifluoride radical 4 E 290 240 -50 1.207
GeF Germanium monofluoride 1 Σ 809 600 -209 1.349
BH3PH3 borane phosphine 5 A1 572 460 -112 1.244
AlCN Aluminum monocyanide 3 Π 132 211 79 0.626
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 792 -244 1.308
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1079 -330 1.306
CaS Calcium sulfide 1 Σ 459 378 -80 1.212
SSO Disulfur monoxide 1 A' 1166 931 -235 1.252
SSO Disulfur monoxide 2 A' 679 555 -124 1.223
SSO Disulfur monoxide 3 A' 380 306 -74 1.243
OBrO Bromine dioxide radical 2 A1 312 248 -64 1.256
OBrO Bromine dioxide radical 3 B2 849 664 -185 1.278
OPCl Phosphorus oxychloride 3 A' 492 255 -237 1.926
H3AlO3 Aluminum hydroxide 8 E' 655 380 -275 1.724
S2N2 Disulfur dinitride 4 B2u 790 568 -221 1.389
S2N2 Disulfur dinitride 6 B3u 474 343 -130 1.379
H2OH2O water dimer 6 A' 311 454 143 0.685
H2OH2O water dimer 7 A' 143 248 105 0.576
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 845 322 0.619
H2OH2O water dimer 11 A" 108 195 87 0.554
H2OH2O water dimer 12 A" 88 160 72 0.551
H2NN Isodiazene 1 A1 2862 3282 420 0.872
H2NN Isodiazene 5 B2 2805 3343 538 0.839
ClOF3 Chlorine trifluoride oxide 1 A' 1222 790 -432 1.546
ClOF3 Chlorine trifluoride oxide 2 A' 694 536 -158 1.295
ClOF3 Chlorine trifluoride oxide 4 A' 482 303 -179 1.589
ClOF3 Chlorine trifluoride oxide 5 A' 319 209 -110 1.524
ClOF3 Chlorine trifluoride oxide 6 A' 224 134 -90 1.671
ClOF3 Chlorine trifluoride oxide 8 A" 499 326 -173 1.531
ClOF3 Chlorine trifluoride oxide 9 A" 412 273 -139 1.508
CHFCl Chlorofluoromethyl radical 6 A 540 378 -162 1.428
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3711 431 0.884
H2CNCN cyanamide, methylene 3 A' 2208 3132 924 0.705
H2CNCN cyanamide, methylene 4 A' 1621 2282 661 0.710
ClSO Sulfur chloride oxide 1 A' 1163 922 -241 1.261
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.430
SNO Nitrogen oxide sulfide 3 A' 792 479 -314 1.656
ONNO NO dimer 2 A1 239 429 190 0.558
ONNO NO dimer 3 A1 135 314 179 0.429
ONNO NO dimer 4 torsion A2 117 188 71 0.621
ONNO NO dimer 6 B2 429 719 289 0.597
INO Nitrosyl iodide 2 A' 216 501 285 0.431
INO Nitrosyl iodide 3 A' 470 249 -221 1.890
SSCl2 Thiothionyl chloride 1 A' 699 554 -145 1.261
AlNC Aluminum isocyanide 3 Π 100 208 108 0.481
SFCl Sulfur chloride fluoride 3 A' 277 212 -65 1.306
ClONO chlorine nitrite 5 A' 270 207 -63 1.303
NSO sulfinyl amidogen 1 A' 1202 851 -351 1.412
NSO sulfinyl amidogen 2 A' 1010 593 -417 1.704