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/CEP-121G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 357 157 0.560
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 749 -257 1.342
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 294 -88 1.298
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 243 -65 1.267
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 246 -87 1.351
C2H6O2S Dimethyl sulfone 6 A1 1013 758 -255 1.336
C2H6O2S Dimethyl sulfone 8 A1 496 308 -188 1.612
C2H6O2S Dimethyl sulfone 9 A1 294 210 -84 1.403
C2H6O2S Dimethyl sulfone 13 A2 326 214 -112 1.521
C2H6O2S Dimethyl sulfone 19 B1 396 261 -135 1.516
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.595
C2H6O2S Dimethyl sulfone 27 B2 465 302 -163 1.539
CH3NH2 methyl amine 9 A' 780 570 -210 1.367
CH3SH+ Methanethiol cation 12 A" 178 146 -32 1.218
CH3CHO+ acetaldehyde cation 15 A" 145 102 -43 1.415
CH2I2 Diiodomethane 3 A1 704 493 -211 1.427
CH2I2 Diiodomethane 4 A1 285 122 -163 2.345
CH2I2 Diiodomethane 9 B2 738 606 -132 1.217
CH3SCH3+ dimethyl sulfide cation 15 B1 172 95 -77 1.814
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -14 -204 -13.808
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 90 -32 1.350
CH3CH2CH2CH3 Butane 5 Ag 1442 430 -1012 3.352
CH3CH2CH2CH3 Butane 8 Ag 1151 856 -295 1.345
CH3CH2CH2CH3 Butane 30 Bu 1461 3022 1561 0.483
CH3CH2CH2CH3 Butane 36 Bu 271 3128 2857 0.087
C3F6 hexafluoropropene 21 A" 60 10 -50 5.881
KCN Potassium cyanide 3 A' 139 59 -80 2.337
HNCNH diiminomethane 8 B 890 719 -171 1.238
C4H8 cyclobutane 6 torsion A1 199 132 -67 1.508
N2H4 Hydrazine 6 A 780 625 -155 1.248
N2H4 Hydrazine 7 torsion A 377 546 169 0.690
N2H4 Hydrazine 7 torsion A 377 546 169 0.690
N2H4 Hydrazine 12 B 966 637 -329 1.516
CF3CHF2 pentafluoroethane 18 torsion A" 75 51 -24 1.479
CH3CHFCH3 2-Fluoropropane 27 A" 243 186 -57 1.305
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.394
C3O2 Carbon suboxide 7 Πu 61 177 116 0.344
HCNO fulminic acid 5 torsion Π 224 430 206 0.521
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 715 -2364 4.307
C6H6 Benzvalene 10 A1 996 796 -200 1.251
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 112 -26 1.228
H2CS- thioformaldehyde anion 4 B1 450 264 -186 1.702
CaO Calcium monoxide 1 Σ 723 575 -147 1.256
LiOH lithium hydroxide 3 Π 257 499 243 0.514
SiF2 Silicon difluoride 2 A1 345 287 -58 1.201
SiF2 Silicon difluoride 3 B2 870 722 -148 1.205
SiF2+ Silicon difluoride cation 2 A1 350 222 -128 1.574
CFCl2 dichlorofluoromethyl radical 2 A' 747 592 -155 1.261
SF6 Sulfur Hexafluoride 1 A1g 774 573 -200 1.350
SF6 Sulfur Hexafluoride 4 T1u 616 393 -223 1.566
SF6 Sulfur Hexafluoride 5 T2g 525 328 -197 1.601
SF6 Sulfur Hexafluoride 6 T2u 347 223 -124 1.559
CH3SO2NH2 methanesulfonamide 10 A' 778 639 -139 1.217
CH3SO2NH2 methanesulfonamide 11 A' 689 568 -121 1.212
CH3SO2NH2 methanesulfonamide 12 A' 533 346 -187 1.539
CH3SO2NH2 methanesulfonamide 13 A' 493 321 -172 1.535
CH3SO2NH2 methanesulfonamide 14 A' 318 227 -91 1.402
CH3SO2NH2 methanesulfonamide 21 A" 429 306 -123 1.403
CHCl2 dichloromethyl radical 4 A' 190 282 92 0.674
SiH2Cl2 dichlorosilane 4 A1 188 154 -34 1.223
CH2Cl chloromethyl radical 4 B1 402 239 -163 1.681
SeO2 Selenium dioxide 2 A1 373 289 -83 1.288
SO2 Sulfur dioxide 1 A1 1151 907 -244 1.269
SO2 Sulfur dioxide 2 A1 518 400 -118 1.296
SO2 Sulfur dioxide 3 B2 1362 988 -374 1.378
PF5 Phosphorus pentafluoride 1 A1' 816 632 -184 1.291
PF5 Phosphorus pentafluoride 4 A2" 575 430 -145 1.338
PF5 Phosphorus pentafluoride 6 E' 533 394 -139 1.353
PF5 Phosphorus pentafluoride 7 torsion E' 174 118 -56 1.476
PF5 Phosphorus pentafluoride 8 E" 520 374 -146 1.390
NH3 Ammonia 2 torsion A1 950 508 -442 1.870
H2O2 Hydrogen peroxide 4 torsion A 371 -35 -406 -10.478
SF4 Sulfur tetrafluoride 1 A1 892 725 -166 1.229
SF4 Sulfur tetrafluoride 3 A1 532 367 -165 1.449
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.197
SF4 Sulfur tetrafluoride 7 B1 353 265 -88 1.333
SF4 Sulfur tetrafluoride 9 B2 475 380 -95 1.250
IF5 pentafluoroiodine 1 A1 710 582 -128 1.220
IF5 pentafluoroiodine 4 B1 276 219 -57 1.262
IF5 pentafluoroiodine 9 E 189 153 -36 1.238
CaBr2 Calcium dibromide 3 Πu 72 53 -19 1.369
ClF3 Chlorine trifluoride 3 A1 328 226 -102 1.449
ClF3 Chlorine trifluoride 4 B1 328 235 -93 1.396
ClF3 Chlorine trifluoride 6 B2 442 328 -114 1.349
CaBr Calcium monobromide 1 Σ 284 228 -55 1.242
N2O Nitrous oxide 3 Π 589 440 -149 1.338
OClO- Chlorine dioxide anion 1 A1 790 591 -199 1.337
OClO- Chlorine dioxide anion 2 A1 418 237 -181 1.766
OClO- Chlorine dioxide anion 3 B2 823 640 -183 1.285
OClO Chlorine dioxide 1 A1 946 744 -202 1.271
OClO Chlorine dioxide 2 A1 448 299 -148 1.496
OClO Chlorine dioxide 3 B2 1110 815 -295 1.363
NO2+ Nitrogen dioxide cation 3 Πu 639 459 -180 1.392
BCl3+ Boron Trichloride cation 3 E' 1104 713 -391 1.548
C3O Tricarbon monoxide 5 Π 109 264 155 0.412
SiF silicon monofluoride 1 Σ 848 699 -149 1.213
SiC2 Silicon dicarbide 3 B2 196 -253 -449 -0.777
C3 carbon trimer 3 Πu 63 365 301 0.174
C4 Carbon tetramer 4 Πg 323 588 265 0.549
C4 Carbon tetramer 5 Πu 160 249 89 0.642
S3 Sulfur trimer 2 A1 281 527 246 0.533
NI3 Nitrogen triiodide 3 E 354 568 214 0.623
SeF4 Selenium tetrafluoride 3 A1 361 286 -75 1.261
SeF4 Selenium tetrafluoride 4 A1 156 102 -54 1.527
SeF4 Selenium tetrafluoride 9 B2 409 324 -85 1.261
SiHF3 trifluorosilane 3 A1 425 348 -77 1.220
SiHF3 trifluorosilane 6 E 306 245 -61 1.250
XeF4 Xenon tetrafluoride 2 A2u 291 233 -58 1.250
XeF4 Xenon tetrafluoride 4 B2g 218 169 -49 1.290
XeF4 Xenon tetrafluoride 5 B2u 216 137 -79 1.573
XeF4 Xenon tetrafluoride 7 Eu 161 112 -49 1.437
SiH2D2 silane-d2 6 B1 2183 1624 -559 1.344
SiH2D2 silane-d2 8 B2 1601 2248 647 0.712
SF2 sulfur difluoride 2 A1 355 261 -94 1.362
SiH2F2 difluorosilane 4 A1 323 257 -66 1.257
PF2 Phosphorus difluoride 2 A1 366 278 -88 1.314
PF2+ Phosphorus difluoride cation 1 A1 1012 829 -184 1.222
PF2+ Phosphorus difluoride cation 3 B2 1049 840 -210 1.250
IO Iodine monoxide 1 Σ 681 564 -117 1.208
SiF3 Silicon trifluoride radical 1 A1 835 680 -154 1.227
SiF3 Silicon trifluoride radical 2 A1 406 322 -84 1.262
SiF3 Silicon trifluoride radical 3 E 959 799 -160 1.200
SiF3 Silicon trifluoride radical 4 E 290 223 -67 1.303
GeF Germanium monofluoride 1 Σ 809 592 -217 1.367
FSN Thiazyl fluoride 1 A' 1372 1134 -238 1.210
FSN Thiazyl fluoride 3 A' 366 295 -71 1.241
BH3PH3 borane phosphine 5 A1 572 456 -116 1.254
AlCN Aluminum monocyanide 3 Π 132 205 73 0.644
B5H9 pentaborane9 13 B1 240 628 388 0.382
B5H9 pentaborane9 16 B2 1036 798 -238 1.297
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1080 -329 1.304
CaS Calcium sulfide 1 Σ 459 369 -90 1.244
SSO Disulfur monoxide 1 A' 1166 917 -249 1.272
SSO Disulfur monoxide 3 A' 380 309 -71 1.228
OBrO Bromine dioxide radical 2 A1 312 242 -70 1.290
OPCl Phosphorus oxychloride 3 A' 492 255 -237 1.933
H3AlO3 Aluminum hydroxide 8 E' 655 368 -287 1.779
S2N2 Disulfur dinitride 4 B2u 790 571 -219 1.384
S2N2 Disulfur dinitride 6 B3u 474 325 -149 1.458
H2OH2O water dimer 7 A' 143 240 97 0.595
H2OH2O water dimer 10 A" 523 823 300 0.635
H2OH2O water dimer 11 A" 108 165 57 0.654
H2OH2O water dimer 12 A" 88 150 62 0.587
H2NN Isodiazene 5 B2 2805 3326 522 0.843
ClOF3 Chlorine trifluoride oxide 1 A' 1222 816 -406 1.498
ClOF3 Chlorine trifluoride oxide 2 A' 694 571 -123 1.215
ClOF3 Chlorine trifluoride oxide 4 A' 482 309 -173 1.562
ClOF3 Chlorine trifluoride oxide 5 A' 319 208 -111 1.537
ClOF3 Chlorine trifluoride oxide 6 A' 224 132 -92 1.692
ClOF3 Chlorine trifluoride oxide 8 A" 499 329 -170 1.516
ClOF3 Chlorine trifluoride oxide 9 A" 412 272 -140 1.513
CHFCl Chlorofluoromethyl radical 6 A 540 377 -163 1.431
H2CNCN cyanamide, methylene 3 A' 2208 3077 869 0.718
H2CNCN cyanamide, methylene 4 A' 1621 2228 607 0.727
ClSO Sulfur chloride oxide 1 A' 1163 876 -287 1.328
C2H3NO Nitrosoethylene 11 A' 490 345 -145 1.420
SNO Nitrogen oxide sulfide 3 A' 792 476 -316 1.664
ONNO NO dimer 2 A1 239 405 166 0.591
ONNO NO dimer 3 A1 135 311 176 0.433
ONNO NO dimer 6 B2 429 705 276 0.609
INO Nitrosyl iodide 2 A' 216 507 291 0.426
INO Nitrosyl iodide 3 A' 470 253 -217 1.861
AlNC Aluminum isocyanide 3 Π 100 223 123 0.449
HOSH hydrogen thioperoxide 6 A 445 352 -93 1.265
SFCl Sulfur chloride fluoride 3 A' 277 212 -65 1.309
ClONO chlorine nitrite 5 A' 270 212 -58 1.273
NSO sulfinyl amidogen 1 A' 1202 843 -359 1.426
NSO sulfinyl amidogen 2 A' 1010 634 -376 1.593