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/6-31G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 341 141 0.586
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 801 -205 1.256
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 306 -76 1.249
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 252 -56 1.224
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 236 -97 1.409
CH3CHO+ acetaldehyde cation 15 A" 145 80 -65 1.818
CH3SCH3+ dimethyl sulfide cation 15 B1 172 92 -80 1.870
CH3CH2CH2CH3 Butane 5 Ag 1442 443 -999 3.258
CH3CH2CH2CH3 Butane 8 Ag 1151 865 -286 1.330
CH3CH2CH2CH3 Butane 36 Bu 271 3140 2869 0.086
H2CS- thioformaldehyde anion 4 B1 450 225 -225 1.996
GeO2 Germanium dioxide 3 Πu 196 137 -58 1.426
LiOH lithium hydroxide 3 Π 257 439 182 0.585
SO2 Sulfur dioxide 1 A1 1151 957 -194 1.203
SO2 Sulfur dioxide 2 A1 518 408 -110 1.270
SO2 Sulfur dioxide 3 B2 1362 1065 -297 1.279
NH3 Ammonia 2 torsion A1 950 347 -603 2.740
NH3 Ammonia 3 E 3444 3867 423 0.891
BeBr2 Beryllium bromide 3 Πu 207 345 138 0.600
OClO- Chlorine dioxide anion 1 A1 790 596 -194 1.325
OClO- Chlorine dioxide anion 2 A1 418 262 -156 1.594
OClO- Chlorine dioxide anion 3 B2 823 672 -151 1.225
C3O Tricarbon monoxide 5 Π 109 202 93 0.540
SiC2 Silicon dicarbide 3 B2 196 -237 -433 -0.828
C3 carbon trimer 3 Πu 63 218 155 0.290
BCl3+ Boron Trichloride cation 3 E' 1104 738 -366 1.495
S3 Sulfur trimer 2 A1 281 534 253 0.526
NO2+ Nitrogen dioxide cation 3 Πu 639 468 -171 1.364
OClO Chlorine dioxide 1 A1 946 740 -206 1.278
OClO Chlorine dioxide 2 A1 448 306 -142 1.463
OClO Chlorine dioxide 3 B2 1110 809 -302 1.373
N2O Nitrous oxide 3 Π 589 449 -140 1.313
ClF3 Chlorine trifluoride 3 A1 328 241 -87 1.359
ClF3 Chlorine trifluoride 4 B1 328 240 -88 1.368
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.354
SF4 Sulfur tetrafluoride 3 A1 532 401 -131 1.325
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.474
H2O2 Hydrogen peroxide 4 torsion A 371 72 -299 5.121
PF5 Phosphorus pentafluoride 4 A2" 575 439 -136 1.309
PF5 Phosphorus pentafluoride 6 E' 533 406 -127 1.313
PF5 Phosphorus pentafluoride 8 E" 520 377 -143 1.381
SO3 Sulfur trioxide 1 A1' 1065 815 -250 1.307
SO3 Sulfur trioxide 2 A2" 498 296 -202 1.682
SO3 Sulfur trioxide 3 E' 1391 1037 -354 1.342
SO3 Sulfur trioxide 4 E' 530 360 -170 1.470
CH2Cl chloromethyl radical 4 B1 402 165 -237 2.435
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
SSO Disulfur monoxide 1 A' 1166 966 -200 1.207
SSO Disulfur monoxide 3 A' 380 308 -72 1.234
OPCl Phosphorus oxychloride 3 A' 492 261 -231 1.888
SF6 Sulfur Hexafluoride 1 A1g 774 627 -147 1.234
SF6 Sulfur Hexafluoride 4 T1u 616 408 -207 1.508
SF6 Sulfur Hexafluoride 5 T2g 525 341 -184 1.542
SF6 Sulfur Hexafluoride 6 T2u 347 223 -124 1.557
CHFCl Chlorofluoromethyl radical 6 A 540 381 -159 1.419
CFCl2 dichlorofluoromethyl radical 2 A' 747 576 -171 1.298
SiF2+ Silicon difluoride cation 2 A1 350 250 -100 1.401
CaO Calcium monoxide 1 Σ 723 577 -145 1.252
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 760 -2319 4.053
HCNO fulminic acid 5 torsion Π 224 429 205 0.523
C3O2 Carbon suboxide 7 Πu 61 141 80 0.432
SFCl Sulfur chloride fluoride 3 A' 277 214 -63 1.297
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1032 -359 1.348
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1295 405 0.687
NSO sulfinyl amidogen 1 A' 1202 872 -330 1.378
NSO sulfinyl amidogen 2 A' 1010 603 -407 1.676
N2H4 Hydrazine 12 B 966 530 -436 1.823
C4H8 cyclobutane 6 torsion A1 199 141 -58 1.413
KCN Potassium cyanide 3 A' 139 103 -36 1.350
C3F6 hexafluoropropene 21 A" 60 15 -45 4.038
CHSNH2 thioformamide 12 A" 393 575 182 0.684
CH3NH2 methyl amine 9 A' 780 546 -234 1.430
C2H6O2S Dimethyl sulfone 6 A1 1013 828 -185 1.223
C2H6O2S Dimethyl sulfone 8 A1 496 360 -136 1.378
C2H6O2S Dimethyl sulfone 9 A1 294 228 -66 1.290
C2H6O2S Dimethyl sulfone 13 A2 326 218 -108 1.498
C2H6O2S Dimethyl sulfone 19 B1 396 284 -112 1.395
C2H6O2S Dimethyl sulfone 20 B1 262 170 -92 1.545
C2H6O2S Dimethyl sulfone 27 B2 465 322 -143 1.445
Be(OH)2 Beryllium hydroxide 8 B 456 273 -183 1.672
H2S2 Disulfane 4 torsion A 417 338 -79 1.234
SeF4 Selenium tetrafluoride 4 A1 156 92 -64 1.696
SiHF3 trifluorosilane 6 E 306 254 -52 1.206
SiH2D2 silane-d2 6 B1 2183 1585 -598 1.378
SiH2D2 silane-d2 8 B2 1601 2193 592 0.730
SiH2D2 silane-d2 9 B2 862 711 -151 1.213
SF2 sulfur difluoride 2 A1 355 271 -84 1.312
PF2 Phosphorus difluoride 2 A1 366 285 -81 1.283
SiF3 Silicon trifluoride radical 4 E 290 234 -56 1.241
BH3PH3 borane phosphine 5 A1 572 466 -106 1.229
AlCN Aluminum monocyanide 3 Π 132 210 78 0.628
B5H9 pentaborane9 13 B1 240 642 402 0.374
B5H9 pentaborane9 16 B2 1036 824 -212 1.257
B5H9 pentaborane9 18 B2 600 482 -118 1.244
B5H9 pentaborane9 22 E 1409 1118 -291 1.261
CaS Calcium sulfide 1 Σ 459 367 -91 1.249
CH3SO2NH2 methanesulfonamide 11 A' 689 552 -137 1.248
CH3SO2NH2 methanesulfonamide 12 A' 533 374 -159 1.426
CH3SO2NH2 methanesulfonamide 13 A' 493 340 -153 1.451
CH3SO2NH2 methanesulfonamide 14 A' 318 239 -79 1.329
CH3SO2NH2 methanesulfonamide 15 A" 3320 3722 402 0.892
CH3SO2NH2 methanesulfonamide 21 A" 429 316 -113 1.356
H3AlO3 Aluminum hydroxide 8 E' 655 394 -261 1.661
S2N2 Disulfur dinitride 4 B2u 790 581 -209 1.359
S2N2 Disulfur dinitride 6 B3u 474 330 -144 1.437
H2OH2O water dimer 6 A' 311 451 140 0.690
H2OH2O water dimer 7 A' 143 248 105 0.578
H2OH2O water dimer 8 A' 103 176 73 0.586
H2OH2O water dimer 10 A" 523 800 277 0.654
H2OH2O water dimer 11 A" 108 165 57 0.655
H2OH2O water dimer 12 A" 88 148 60 0.595
H2NN Isodiazene 5 B2 2805 3264 459 0.859
ClOF3 Chlorine trifluoride oxide 1 A' 1222 847 -375 1.443
ClOF3 Chlorine trifluoride oxide 4 A' 482 326 -156 1.481
ClOF3 Chlorine trifluoride oxide 5 A' 319 219 -100 1.458
ClOF3 Chlorine trifluoride oxide 6 A' 224 133 -91 1.682
ClOF3 Chlorine trifluoride oxide 8 A" 499 333 -166 1.499
ClOF3 Chlorine trifluoride oxide 9 A" 412 285 -127 1.443
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3690 410 0.889
H2CNCN cyanamide, methylene 3 A' 2208 3133 925 0.705
H2CNCN cyanamide, methylene 4 A' 1621 2307 686 0.703
ClSO Sulfur chloride oxide 1 A' 1163 921 -242 1.262
C6H6 Benzvalene 10 A1 996 803 -193 1.241
C2H3NO Nitrosoethylene 11 A' 490 352 -138 1.392
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.611
ONNO NO dimer 2 A1 239 448 209 0.534
ONNO NO dimer 3 A1 135 295 161 0.456
ONNO NO dimer 4 torsion A2 117 219 102 0.533
ONNO NO dimer 6 B2 429 711 282 0.603
AlNC Aluminum isocyanide 3 Π 100 204 104 0.491
ClONO chlorine nitrite 5 A' 270 212 -58 1.271
ZnCN Zinc monocyanide 3 Π 212 166 -46 1.279
SiH5+ Silane, protonated 1 A' 3694 4113 419 0.898
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 101 -21 1.208