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 B2PLYP=FULLultrafine/6-31G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 343 143 0.583
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 798 -208 1.261
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 296 -86 1.292
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 241 -67 1.278
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 224 -109 1.487
C2H6O2S Dimethyl sulfone 6 A1 1013 821 -192 1.234
C2H6O2S Dimethyl sulfone 7 A1 703 570 -133 1.233
C2H6O2S Dimethyl sulfone 8 A1 496 354 -142 1.401
C2H6O2S Dimethyl sulfone 9 A1 294 219 -75 1.345
C2H6O2S Dimethyl sulfone 13 A2 326 208 -118 1.566
C2H6O2S Dimethyl sulfone 19 B1 396 275 -121 1.438
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.593
C2H6O2S Dimethyl sulfone 27 B2 465 312 -153 1.490
CH3NH2 methyl amine 9 A' 780 640 -140 1.219
CH3SCH3+ dimethyl sulfide cation 15 B1 172 95 -77 1.820
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 100 -22 1.216
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.215
CH3CH2CH2CH3 Butane 5 Ag 1442 436 -1006 3.309
CH3CH2CH2CH3 Butane 8 Ag 1151 859 -292 1.340
CH3CH2CH2CH3 Butane 36 Bu 271 3134 2863 0.086
C3F6 hexafluoropropene 21 A" 60 22 -38 2.724
CO2 Carbon dioxide 3 Πu 667 546 -121 1.222
C3H3NO Isoxazole 13 A' 857 707 -150 1.212
C2H2N2O Furazan 15 B2 888 595 -293 1.493
N2H4 Hydrazine 6 A 780 615 -165 1.269
N2H4 Hydrazine 7 torsion A 377 566 189 0.666
N2H4 Hydrazine 7 torsion A 377 566 189 0.666
N2H4 Hydrazine 12 B 966 710 -256 1.361
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.382
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1300 410 0.685
C3H6O Oxetane 18 B1 90 54 -36 1.666
C3H6O Oxetane 23 B2 1228 981 -247 1.252
C3O2 Carbon suboxide 7 Πu 61 106 45 0.577
HCNO fulminic acid 5 torsion Π 224 49 -175 4.584
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 742 -2336 4.147
C6H6 Benzvalene 10 A1 996 798 -198 1.249
H2CS- thioformaldehyde anion 4 B1 450 131 -319 3.423
GeO2 Germanium dioxide 3 Πu 196 116 -80 1.688
LiOH lithium hydroxide 3 Π 257 457 200 0.561
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.404
CFCl chlorofluoromethylene 3 A' 447 371 -76 1.205
CFCl2 dichlorofluoromethyl radical 2 A' 747 554 -193 1.349
SF6 Sulfur Hexafluoride 1 A1g 774 598 -175 1.293
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.557
SF6 Sulfur Hexafluoride 5 T2g 525 332 -193 1.580
SF6 Sulfur Hexafluoride 6 T2u 347 218 -129 1.593
HNCS Isothiocyanic acid 4 A' 615 459 -156 1.341
HNCS Isothiocyanic acid 6 A" 539 418 -121 1.289
CH3SO2NH2 methanesulfonamide 10 A' 778 633 -145 1.229
CH3SO2NH2 methanesulfonamide 11 A' 689 534 -155 1.291
CH3SO2NH2 methanesulfonamide 12 A' 533 363 -170 1.467
CH3SO2NH2 methanesulfonamide 13 A' 493 324 -169 1.523
CH3SO2NH2 methanesulfonamide 14 A' 318 226 -92 1.405
CH3SO2NH2 methanesulfonamide 21 A" 429 294 -135 1.457
CHCl2 dichloromethyl radical 4 A' 190 285 95 0.666
CBr Carbon monobromide 1 Σ 720 594 -126 1.213
CBr2 dibromomethylene 3 B2 660 529 -131 1.247
CH2Cl chloromethyl radical 4 B1 402 -101 -503 -3.967
SeO2 Selenium dioxide 1 A1 922 748 -174 1.232
SeO2 Selenium dioxide 2 A1 373 302 -71 1.234
SeO2 Selenium dioxide 3 B2 966 802 -164 1.204
SO2 Sulfur dioxide 1 A1 1151 815 -336 1.412
SO2 Sulfur dioxide 2 A1 518 368 -150 1.407
SO2 Sulfur dioxide 3 B2 1362 934 -428 1.459
SO3 Sulfur trioxide 1 A1' 1065 747 -318 1.425
SO3 Sulfur trioxide 2 A2" 498 276 -222 1.803
SO3 Sulfur trioxide 3 E' 1391 1024 -367 1.359
SO3 Sulfur trioxide 4 E' 530 346 -184 1.531
PF5 Phosphorus pentafluoride 1 A1' 816 672 -144 1.215
PF5 Phosphorus pentafluoride 4 A2" 575 438 -137 1.313
PF5 Phosphorus pentafluoride 6 E' 533 404 -129 1.320
PF5 Phosphorus pentafluoride 8 E" 520 376 -144 1.384
NH3 Ammonia 2 torsion A1 950 569 -381 1.669
H2O2 Hydrogen peroxide 4 torsion A 371 126 -245 2.956
O2 Oxygen diatomic 1 Σg 1556 1234 -322 1.261
HN3 hydrogen azide 6 A" 607 503 -104 1.208
NF3 Nitrogen trifluoride 4 E 492 404 -88 1.219
SF4 Sulfur tetrafluoride 1 A1 892 725 -167 1.230
SF4 Sulfur tetrafluoride 3 A1 532 383 -149 1.390
SF4 Sulfur tetrafluoride 4 A1 228 92 -136 2.468
SF4 Sulfur tetrafluoride 7 B1 353 278 -75 1.268
SF4 Sulfur tetrafluoride 9 B2 475 386 -89 1.231
BeBr2 Beryllium bromide 3 Πu 207 346 139 0.599
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.230
ClF3 Chlorine trifluoride 2 A1 529 413 -116 1.279
ClF3 Chlorine trifluoride 3 A1 328 166 -162 1.979
ClF3 Chlorine trifluoride 4 B1 328 229 -99 1.431
ClF3 Chlorine trifluoride 6 B2 442 272 -170 1.624
N2O Nitrous oxide 3 Π 589 422 -167 1.397
NCl3 nitrogen trichloride 4 E 257 213 -44 1.208
O3 Ozone 1 A1 1110 896 -214 1.239
O3 Ozone 2 A1 705 584 -121 1.207
OClO- Chlorine dioxide anion 1 A1 790 564 -226 1.400
OClO- Chlorine dioxide anion 2 A1 418 256 -162 1.633
OClO- Chlorine dioxide anion 3 B2 823 632 -191 1.302
OClO Chlorine dioxide 1 A1 946 690 -255 1.370
OClO Chlorine dioxide 2 A1 448 294 -154 1.523
OClO Chlorine dioxide 3 B2 1110 599 -511 1.852
NO2+ Nitrogen dioxide cation 3 Πu 639 432 -207 1.480
BCl3+ Boron Trichloride cation 3 E' 1104 1810 706 0.610
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.450
C3O Tricarbon monoxide 5 Π 109 173 64 0.631
AsSe Arsenic monoselenide 1 Σ 280 516 236 0.543
NaO2 Sodium superoxide 1 A1 1094 911 -183 1.200
SiC2 Silicon dicarbide 3 B2 196 -246 -443 -0.797
C3 carbon trimer 3 Πu 63 159 96 0.399
SiP Silicon monophosphide 1 Σ 611 1045 434 0.585
C4 Carbon tetramer 4 Πg 323 -68 -391 -4.742
C4 Carbon tetramer 5 Πu 160 126 -34 1.265
S3 Sulfur trimer 2 A1 281 443 162 0.634
H2S2 Disulfane 3 A 515 427 -88 1.206
H2S2 Disulfane 4 torsion A 417 338 -79 1.233
SeF4 Selenium tetrafluoride 4 A1 156 91 -65 1.711
SiH2D2 silane-d2 6 B1 2183 1595 -588 1.368
SiH2D2 silane-d2 8 B2 1601 2208 607 0.725
SF2 sulfur difluoride 2 A1 355 259 -96 1.369
SO Sulfur monoxide 1 Σ 1138 888 -250 1.281
SO Sulfur monoxide 1 Σ 1054 819 -236 1.288
PF2 Phosphorus difluoride 2 A1 366 280 -86 1.306
SiCl Clorosilylidyne 1 Σ 531 441 -90 1.205
SBr2 Sulfur dibromide 1 A1 405 337 -68 1.202
PO Phosphorus monoxide 1 Σ 1220 2110 890 0.578
SiF3 Silicon trifluoride radical 4 E 290 236 -54 1.231
GeF Germanium monofluoride 1 Σ 809 672 -137 1.204
SCl sulfur monochloride 1 Σ 577 469 -108 1.231
AsCl Arsenic monochloride 1 Σ 439 348 -91 1.260
PN Phosphorus mononitride 1 Σ 1323 1074 -249 1.231
FSN Thiazyl fluoride 3 A' 366 278 -88 1.314
BH3PH3 borane phosphine 5 A1 572 417 -155 1.372
AlCN Aluminum monocyanide 3 Π 132 190 59 0.692
B5H9 pentaborane9 13 B1 240 649 409 0.370
B5H9 pentaborane9 16 B2 1036 808 -228 1.283
B5H9 pentaborane9 18 B2 600 455 -145 1.318
B5H9 pentaborane9 22 E 1409 1128 -281 1.249
CaS Calcium sulfide 1 Σ 459 352 -106 1.302
SSO Disulfur monoxide 1 A' 1166 851 -315 1.370
SSO Disulfur monoxide 2 A' 679 489 -190 1.387
SSO Disulfur monoxide 3 A' 380 272 -108 1.396
OBrO Bromine dioxide radical 1 A1 799 651 -149 1.228
OBrO Bromine dioxide radical 2 A1 312 251 -62 1.246
OBrO Bromine dioxide radical 3 B2 849 618 -230 1.373
OPCl Phosphorus oxychloride 1 A' 1263 1003 -260 1.260
OPCl Phosphorus oxychloride 3 A' 492 234 -258 2.100
H3AlO3 Aluminum hydroxide 8 E' 655 423 -232 1.547
S2 Sulfur diatomic 1 Σg 720 555 -165 1.298
S2N2 Disulfur dinitride 1 Ag 913 644 -269 1.419
S2N2 Disulfur dinitride 2 Ag 632 471 -161 1.342
S2N2 Disulfur dinitride 3 B1u 656 529 -126 1.239
S2N2 Disulfur dinitride 4 B2u 790 632 -157 1.249
S2N2 Disulfur dinitride 5 B3g 898 703 -195 1.278
S2N2 Disulfur dinitride 6 B3u 474 320 -154 1.482
H2OH2O water dimer 7 A' 143 228 85 0.626
H2OH2O water dimer 8 A' 103 158 55 0.653
H2OH2O water dimer 10 A" 523 766 243 0.683
H2OH2O water dimer 11 A" 108 159 51 0.678
H2OH2O water dimer 12 A" 88 126 38 0.698
ClOF3 Chlorine trifluoride oxide 1 A' 1222 961 -261 1.271
ClOF3 Chlorine trifluoride oxide 2 A' 694 370 -324 1.876
ClOF3 Chlorine trifluoride oxide 3 A' 489 344 -145 1.423
ClOF3 Chlorine trifluoride oxide 4 A' 482 224 -258 2.150
ClOF3 Chlorine trifluoride oxide 5 A' 319 186 -133 1.716
ClOF3 Chlorine trifluoride oxide 6 A' 224 113 -111 1.989
ClOF3 Chlorine trifluoride oxide 8 A" 499 271 -228 1.842
ClOF3 Chlorine trifluoride oxide 9 A" 412 125 -287 3.302
CHFCl Chlorofluoromethyl radical 6 A 540 369 -171 1.465
H2CNCN cyanamide, methylene 3 A' 2208 3129 921 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2175 554 0.745
C2H3NO Nitrosoethylene 11 A' 490 346 -144 1.416
SNO Nitrogen oxide sulfide 1 A' 1527 1973 446 0.774
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.541
ONNO NO dimer 2 A1 239 365 126 0.655
ONNO NO dimer 3 A1 135 271 136 0.497
ONNO NO dimer 4 torsion A2 117 232 115 0.505
SSCl2 Thiothionyl chloride 2 A' 403 306 -97 1.319
SSCl2 Thiothionyl chloride 5 A" 377 297 -80 1.270
AlNC Aluminum isocyanide 3 Π 100 187 87 0.536
SFCl Sulfur chloride fluoride 2 A' 552 439 -113 1.258
SFCl Sulfur chloride fluoride 3 A' 277 197 -80 1.405
ClONO chlorine nitrite 4 A' 406 276 -130 1.471
ClONO chlorine nitrite 5 A' 270 176 -94 1.535
BrOO Bromine dioxide 1 A' 1487 1235 -252 1.204
ZnCN Zinc monocyanide 3 Π 212 148 -64 1.436
SiH5+ Silane, protonated 1 A' 3694 4191 497 0.881
NSO sulfinyl amidogen 1 A' 1202 869 -333 1.384
NSO sulfinyl amidogen 2 A' 1010 559 -451 1.808