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 HSEh1PBE/6-31G
Calculated values were scaled by 0.9566.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.605
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 779 -227 1.292
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.333
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 234 -74 1.314
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 220 -113 1.510
C2H6O2S Dimethyl sulfone 6 A1 1013 796 -217 1.272
C2H6O2S Dimethyl sulfone 8 A1 496 340 -156 1.458
C2H6O2S Dimethyl sulfone 9 A1 294 214 -80 1.376
C2H6O2S Dimethyl sulfone 13 A2 326 200 -126 1.631
C2H6O2S Dimethyl sulfone 19 B1 396 265 -131 1.492
C2H6O2S Dimethyl sulfone 20 B1 262 163 -99 1.604
C2H6O2S Dimethyl sulfone 27 B2 465 303 -162 1.535
CH3NH2 methyl amine 9 A' 780 536 -244 1.456
CHONH2 formamide 12 torsion A" 289 531 242 0.544
CH3SCH3+ dimethyl sulfide cation 15 B1 172 86 -86 2.011
CH3CH2CH2CH3 Butane 5 Ag 1442 418 -1024 3.447
CH3CH2CH2CH3 Butane 8 Ag 1151 829 -322 1.389
CH3CH2CH2CH3 Butane 36 Bu 271 3010 2739 0.090
C3H6O 2-Propen-1-ol 24 A 188 103 -85 1.822
CH2ClCHO chloroacetaldehyde 15 torsion A 27 51 24 0.534
CH2ClCHO chloroacetaldehyde 15 A" 59 154 95 0.384
C3F6 hexafluoropropene 21 A" 60 11 -49 5.697
KCN Potassium cyanide 3 A' 139 110 -29 1.263
C2H2N2O Furazan 15 B2 888 669 -219 1.328
N2H4 Hydrazine 12 B 966 500 -466 1.931
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 993 -398 1.401
C3H6O Oxetane 18 B1 90 71 -19 1.273
C3H6O Oxetane 23 B2 1228 967 -261 1.270
C3O2 Carbon suboxide 7 Πu 61 138 77 0.441
HCNO fulminic acid 5 torsion Π 224 380 156 0.589
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.263
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 716 -2363 4.301
P(CH3)3 trimethylphosphine 22 E 259 183 -76 1.414
C6H6 Benzvalene 10 A1 996 763 -233 1.306
H2CS- thioformaldehyde anion 4 B1 450 213 -237 2.115
CaO Calcium monoxide 1 Σ 723 543 -180 1.331
GeO2 Germanium dioxide 3 Πu 196 131 -65 1.497
LiOH lithium hydroxide 3 Π 257 421 165 0.609
SiF2 Silicon difluoride 2 A1 278 218 -60 1.275
SiF2+ Silicon difluoride cation 2 A1 350 234 -116 1.495
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.300
CFCl2 dichlorofluoromethyl radical 2 A' 747 541 -206 1.381
FCO+ Carbonyl fluoride cation 3 Π 650 491 -159 1.324
SF6 Sulfur Hexafluoride 1 A1g 774 599 -175 1.292
SF6 Sulfur Hexafluoride 4 T1u 616 387 -229 1.591
SF6 Sulfur Hexafluoride 5 T2g 525 323 -202 1.625
SF6 Sulfur Hexafluoride 6 T2u 347 214 -133 1.620
CH2OH Hydroxymethyl radical 9 torsion A 234 371 137 0.631
ClCO carbonyl monochloride 3 A' 335 257 -78 1.302
HCCN cyanomethylene 5 Π 129 -122 -251 -1.058
SO2F2 Sulfuryl fluoride 1 A1 1269 902 -367 1.406
SO2F2 Sulfuryl fluoride 2 A1 848 659 -189 1.288
SO2F2 Sulfuryl fluoride 3 A1 544 346 -198 1.572
SO2F2 Sulfuryl fluoride 4 A1 385 225 -160 1.713
SO2F2 Sulfuryl fluoride 5 A2 388 224 -164 1.730
SO2F2 Sulfuryl fluoride 7 B1 539 318 -221 1.695
SO2F2 Sulfuryl fluoride 8 B2 1502 1022 -480 1.470
SO2F2 Sulfuryl fluoride 9 B2 553 336 -217 1.643
HNCS Isothiocyanic acid 4 A' 615 421 -194 1.462
HNCS Isothiocyanic acid 5 A' 469 239 -230 1.962
HNCS Isothiocyanic acid 6 A" 539 422 -117 1.277
CH3SO2NH2 methanesulfonamide 10 A' 778 618 -160 1.259
CH3SO2NH2 methanesulfonamide 11 A' 689 517 -172 1.332
CH3SO2NH2 methanesulfonamide 12 A' 533 351 -182 1.519
CH3SO2NH2 methanesulfonamide 13 A' 493 318 -175 1.552
CH3SO2NH2 methanesulfonamide 14 A' 318 221 -97 1.442
CH3SO2NH2 methanesulfonamide 21 A" 429 290 -139 1.478
CHCl2 dichloromethyl radical 4 A' 190 281 91 0.677
CH2Cl chloromethyl radical 4 B1 402 195 -207 2.064
SO2 Sulfur dioxide 1 A1 1151 892 -259 1.291
SO2 Sulfur dioxide 2 A1 518 382 -136 1.356
SO2 Sulfur dioxide 3 B2 1362 997 -365 1.366
SO3 Sulfur trioxide 1 A1' 1065 765 -300 1.392
SO3 Sulfur trioxide 2 A2" 498 284 -214 1.752
SO3 Sulfur trioxide 3 E' 1391 980 -411 1.420
SO3 Sulfur trioxide 4 E' 530 340 -190 1.558
HClO4 perchloric acid 3 A' 1180 757 -423 1.560
HClO4 perchloric acid 4 A' 1038 648 -390 1.603
HClO4 perchloric acid 5 A' 711 490 -221 1.452
HClO4 perchloric acid 6 A' 569 300 -269 1.896
HClO4 perchloric acid 7 A' 548 287 -261 1.909
HClO4 perchloric acid 8 A' 405 199 -206 2.038
HClO4 perchloric acid 9 A" 1242 754 -488 1.646
HClO4 perchloric acid 10 A" 576 303 -273 1.901
HClO4 perchloric acid 11 A" 408 210 -198 1.946
HClO4 perchloric acid 12 A" 191 -99 -290 -1.937
BF3+ boron trifluoride cation 5 B2 1791 494 -1297 3.626
PF5 Phosphorus pentafluoride 4 A2" 575 417 -158 1.378
PF5 Phosphorus pentafluoride 6 E' 533 385 -148 1.385
PF5 Phosphorus pentafluoride 8 E" 520 358 -162 1.454
NH3 Ammonia 2 torsion A1 950 382 -568 2.487
H2O2 Hydrogen peroxide 4 torsion A 371 46 -325 8.054
MgF2 Magnesium fluoride 3 Πu 165 112 -53 1.473
F2SO Thionyl Fluoride 1 A' 1335 1009 -326 1.323
F2SO Thionyl Fluoride 3 A' 530 361 -169 1.468
F2SO Thionyl Fluoride 4 A' 378 227 -150 1.661
F2SO Thionyl Fluoride 6 A" 393 265 -127 1.479
FOOF Perfluoroperoxide 1 A 1210 910 -300 1.330
SF4 Sulfur tetrafluoride 3 A1 532 375 -157 1.419
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.494
SF4 Sulfur tetrafluoride 7 B1 353 275 -78 1.282
SF4 Sulfur tetrafluoride 9 B2 475 378 -97 1.258
SeF6 Selenium hexafluoride 4 T1u 437 329 -108 1.327
SeF6 Selenium hexafluoride 5 T2g 405 299 -106 1.356
SeF6 Selenium hexafluoride 6 T2u 264 190 -74 1.387
BeBr2 Beryllium bromide 3 Πu 207 331 124 0.625
ClF3 Chlorine trifluoride 3 A1 328 214 -114 1.530
ClF3 Chlorine trifluoride 4 B1 328 232 -96 1.416
ClF3 Chlorine trifluoride 6 B2 442 297 -145 1.488
N2O Nitrous oxide 3 Π 589 451 -138 1.307
OClO- Chlorine dioxide anion 1 A1 790 565 -225 1.398
OClO- Chlorine dioxide anion 2 A1 418 250 -168 1.673
OClO- Chlorine dioxide anion 3 B2 823 621 -202 1.325
OClO Chlorine dioxide 1 A1 946 687 -259 1.376
OClO Chlorine dioxide 2 A1 448 288 -160 1.555
OClO Chlorine dioxide 3 B2 1110 724 -386 1.532
NO2+ Nitrogen dioxide cation 3 Πu 639 469 -170 1.362
BCl3+ Boron Trichloride cation 3 E' 1104 736 -368 1.499
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.350
SF5 Sulfur pentafluoride 3 A1 554 290 -264 1.910
SF5 Sulfur pentafluoride 8 E 525 302 -222 1.736
SF5 Sulfur pentafluoride 9 E 387 195 -192 1.985
C3O Tricarbon monoxide 5 Π 109 194 85 0.562
SiC2 Silicon dicarbide 3 B2 196 -227 -423 -0.865
C3 carbon trimer 3 Πu 63 195 131 0.326
S3- Sulfur trimer anion 3 B2 594 468 -127 1.271
S3 Sulfur trimer 2 A1 281 483 202 0.582
SeF4 Selenium tetrafluoride 4 A1 156 88 -68 1.766
SiHF3 trifluorosilane 6 E 306 240 -66 1.274
KrF2 Krypton difluoride 3 Πu 235 179 -56 1.315
SiH2D2 silane-d2 6 B1 2183 1521 -662 1.435
SiH2D2 silane-d2 8 B2 1601 2105 504 0.761
SiH2D2 silane-d2 9 B2 862 666 -196 1.295
SF5Cl sulfur chloropentafluoride 3 A1 603 420 -182 1.433
SF5Cl sulfur chloropentafluoride 4 A1 404 289 -114 1.395
SF5Cl sulfur chloropentafluoride 5 B1 504 307 -197 1.640
SF5Cl sulfur chloropentafluoride 9 E 592 362 -230 1.636
SF5Cl sulfur chloropentafluoride 10 E 441 271 -170 1.627
SF5Cl sulfur chloropentafluoride 11 E 273 166 -107 1.649
SF2 sulfur difluoride 2 A1 355 254 -101 1.397
H3PO Phosphine oxide 3 A1 1144 901 -242 1.269
HSSSH trisulfane 5 A' 240 162 -78 1.481
PF2 Phosphorus difluoride 2 A1 366 269 -97 1.362
ClONO2 Chlorine nitrate 7 A' 273 215 -59 1.274
SiF3 Silicon trifluoride radical 2 A1 406 322 -84 1.260
SiF3 Silicon trifluoride radical 4 E 290 222 -68 1.308
AsCl Arsenic monochloride 1 Σ 439 349 -90 1.259
B4H10 Tetraborane(10) 11 A1 785 575 -210 1.365
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.649
B4H10 Tetraborane(10) 19 A2 662 406 -256 1.631
B4H10 Tetraborane(10) 36 B2 236 366 130 0.644
B5H9 pentaborane9 13 B1 240 619 379 0.388
B5H9 pentaborane9 16 B2 1036 775 -261 1.336
B5H9 pentaborane9 18 B2 600 459 -141 1.307
B5H9 pentaborane9 22 E 1409 1054 -355 1.336
CaS Calcium sulfide 1 Σ 459 338 -120 1.356
SSO Disulfur monoxide 1 A' 1166 902 -264 1.293
SSO Disulfur monoxide 2 A' 679 533 -146 1.275
SSO Disulfur monoxide 3 A' 380 284 -96 1.336
OBrO Bromine dioxide radical 2 A1 312 247 -65 1.265
OBrO Bromine dioxide radical 3 B2 849 650 -198 1.305
OPCl Phosphorus oxychloride 3 A' 492 241 -251 2.046
H3AlO3 Aluminum hydroxide 8 E' 655 398 -257 1.647
S2N2 Disulfur dinitride 4 B2u 790 548 -242 1.441
S2N2 Disulfur dinitride 6 B3u 474 314 -159 1.507
H2OH2O water dimer 7 A' 143 239 96 0.599
H2OH2O water dimer 8 A' 103 163 60 0.631
H2OH2O water dimer 10 A" 523 776 253 0.674
H2OH2O water dimer 11 A" 108 161 53 0.670
H2OH2O water dimer 12 A" 88 126 38 0.698
H2POH Phosphinous acid 9 A" 375 238 -137 1.576
Mg2 Magnesium diatomic 1 Σg 48 78 30 0.612
ClOF3 Chlorine trifluoride oxide 1 A' 1222 808 -414 1.513
ClOF3 Chlorine trifluoride oxide 4 A' 482 301 -181 1.603
ClOF3 Chlorine trifluoride oxide 5 A' 319 198 -121 1.609
ClOF3 Chlorine trifluoride oxide 6 A' 224 124 -100 1.800
ClOF3 Chlorine trifluoride oxide 8 A" 499 309 -190 1.617
ClOF3 Chlorine trifluoride oxide 9 A" 412 259 -153 1.592
CHFCl Chlorofluoromethyl radical 6 A 540 361 -179 1.495
H2CNCN cyanamide, methylene 3 A' 2208 2994 786 0.737
H2CNCN cyanamide, methylene 4 A' 1621 2187 566 0.741
ClSO Sulfur chloride oxide 1 A' 1163 886 -277 1.312
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.477
SNO Nitrogen oxide sulfide 3 A' 792 470 -322 1.686
ONNO NO dimer 2 A1 239 417 178 0.573
ONNO NO dimer 3 A1 135 276 142 0.487
ONNO NO dimer 4 torsion A2 117 216 99 0.542
ONNO NO dimer 6 B2 429 661 232 0.649
AlNC Aluminum isocyanide 3 Π 100 179 79 0.558
SFCl Sulfur chloride fluoride 3 A' 277 197 -80 1.407
ClONO chlorine nitrite 5 A' 270 180 -90 1.499
ZnCN Zinc monocyanide 3 Π 212 147 -65 1.440
NSO sulfinyl amidogen 1 A' 1202 824 -378 1.458
NSO sulfinyl amidogen 2 A' 1010 576 -434 1.754