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 M06-2X/6-31G
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 340 140 0.587
CHCl3 Chloroform 5 E 774 1268 494 0.611
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 813 -193 1.238
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 301 -81 1.268
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 246 -62 1.253
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 231 -102 1.444
C2H6O2S Dimethyl sulfone 6 A1 1013 833 -180 1.216
C2H6O2S Dimethyl sulfone 8 A1 496 363 -133 1.368
C2H6O2S Dimethyl sulfone 9 A1 294 229 -65 1.283
C2H6O2S Dimethyl sulfone 13 A2 326 218 -108 1.498
C2H6O2S Dimethyl sulfone 19 B1 396 281 -115 1.410
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.371
C2H6O2S Dimethyl sulfone 27 B2 465 324 -141 1.435
CH3NH2 methyl amine 9 A' 780 555 -225 1.404
CHONH2 formamide 12 torsion A" 289 561 272 0.515
CH3SCH3+ dimethyl sulfide cation 15 B1 172 96 -76 1.790
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -162 -352 -1.172
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 101 -21 1.207
CH3CH2CH2CH3 Butane 5 Ag 1442 440 -1002 3.275
CH3CH2CH2CH3 Butane 8 Ag 1151 871 -280 1.322
CH3CH2CH2CH3 Butane 36 Bu 271 3160 2889 0.086
C3H6O 2-Propen-1-ol 24 A 188 118 -70 1.598
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.522
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.396
CHSNH2 thioformamide 12 A" 393 567 174 0.693
C3F6 hexafluoropropene 21 A" 60 13 -47 4.732
HNCNH diiminomethane 8 B 890 701 -189 1.270
N2H4 Hydrazine 12 B 966 572 -394 1.688
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1064 -327 1.307
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1289 399 0.691
C3O2 Carbon suboxide 7 Πu 61 142 81 0.431
HCNO fulminic acid 5 torsion Π 224 510 286 0.439
CH3OC2H5 Ethane, methoxy- 29 A" 248 203 -45 1.221
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 780 -2299 3.948
HCCBr bromoacetylene 4 Π 618 896 278 0.689
HCCBr bromoacetylene 5 Π 295 425 130 0.695
P(CH3)3 trimethylphosphine 22 E 259 169 -90 1.535
C6H6 Benzvalene 10 A1 996 795 -201 1.253
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 104 -34 1.323
H2CS- thioformaldehyde anion 4 B1 450 235 -215 1.913
CaO Calcium monoxide 1 Σ 723 572 -151 1.264
GeO2 Germanium dioxide 3 Πu 196 142 -53 1.375
LiOH lithium hydroxide 3 Π 257 468 212 0.548
SiF2+ Silicon difluoride cation 2 A1 350 259 -91 1.352
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 223 79 0.647
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 365 -91 1.250
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 136 -35 1.253
Si2H6 disilane 4 torsion A1u 131 97 -34 1.351
CFCl2 dichlorofluoromethyl radical 2 A' 747 572 -175 1.307
FCO+ Carbonyl fluoride cation 3 Π 650 518 -132 1.254
C2H Ethynyl radical 3 torsion Π 372 598 226 0.621
CH3 Methyl radical 2 torsion A2" 606 443 -163 1.368
SF6 Sulfur Hexafluoride 4 T1u 616 429 -186 1.435
SF6 Sulfur Hexafluoride 5 T2g 525 357 -168 1.470
SF6 Sulfur Hexafluoride 6 T2u 347 238 -109 1.457
CH2OH Hydroxymethyl radical 9 torsion A 234 415 181 0.564
ClCO carbonyl monochloride 2 A' 570 452 -119 1.263
ClCO carbonyl monochloride 3 A' 335 178 -157 1.885
HCCN cyanomethylene 5 Π 129 -197 -326 -0.654
SO2F2 Sulfuryl fluoride 1 A1 1269 968 -301 1.311
SO2F2 Sulfuryl fluoride 3 A1 544 380 -164 1.433
SO2F2 Sulfuryl fluoride 4 A1 385 259 -126 1.486
SO2F2 Sulfuryl fluoride 5 A2 388 253 -135 1.533
SO2F2 Sulfuryl fluoride 7 B1 539 351 -188 1.537
SO2F2 Sulfuryl fluoride 8 B2 1502 1089 -413 1.379
SO2F2 Sulfuryl fluoride 9 B2 553 379 -174 1.460
CH3SO2NH2 methanesulfonamide 11 A' 689 568 -121 1.213
CH3SO2NH2 methanesulfonamide 12 A' 533 377 -156 1.413
CH3SO2NH2 methanesulfonamide 13 A' 493 344 -149 1.435
CH3SO2NH2 methanesulfonamide 14 A' 318 242 -76 1.315
CH3SO2NH2 methanesulfonamide 21 A" 429 324 -105 1.322
CHCl2 dichloromethyl radical 4 A' 190 285 95 0.666
CH2Cl chloromethyl radical 4 B1 402 -174 -576 -2.316
SO2 Sulfur dioxide 2 A1 518 413 -105 1.255
SO2 Sulfur dioxide 3 B2 1362 1094 -268 1.245
SO3 Sulfur trioxide 1 A1' 1065 831 -234 1.282
SO3 Sulfur trioxide 2 A2" 498 305 -193 1.633
SO3 Sulfur trioxide 3 E' 1391 1055 -336 1.319
SO3 Sulfur trioxide 4 E' 530 363 -167 1.461
HClO4 perchloric acid 3 A' 1180 804 -376 1.468
HClO4 perchloric acid 4 A' 1038 676 -362 1.536
HClO4 perchloric acid 5 A' 711 588 -123 1.210
HClO4 perchloric acid 6 A' 569 322 -247 1.769
HClO4 perchloric acid 7 A' 548 312 -236 1.757
HClO4 perchloric acid 8 A' 405 231 -174 1.753
HClO4 perchloric acid 9 A" 1242 800 -442 1.553
HClO4 perchloric acid 10 A" 576 337 -239 1.709
HClO4 perchloric acid 11 A" 408 250 -158 1.634
HClO4 perchloric acid 12 A" 191 -91 -282 -2.109
BF3+ boron trifluoride cation 5 B2 1791 423 -1368 4.235
PF5 Phosphorus pentafluoride 4 A2" 575 454 -121 1.265
PF5 Phosphorus pentafluoride 6 E' 533 418 -115 1.275
PF5 Phosphorus pentafluoride 8 E" 520 389 -131 1.336
NH3 Ammonia 2 torsion A1 950 407 -543 2.334
H2O2 Hydrogen peroxide 4 torsion A 371 89 -282 4.148
MgF2 Magnesium fluoride 3 Πu 165 121 -44 1.367
F2SO Thionyl Fluoride 1 A' 1335 1063 -272 1.255
F2SO Thionyl Fluoride 3 A' 530 414 -117 1.281
F2SO Thionyl Fluoride 4 A' 378 274 -104 1.381
F2SO Thionyl Fluoride 6 A" 393 291 -101 1.348
FOOF Perfluoroperoxide 1 A 1210 957 -253 1.265
FOOF Perfluoroperoxide 4 torsion A 202 167 -35 1.212
FOOF Perfluoroperoxide 5 B 614 925 311 0.664
SF4 Sulfur tetrafluoride 3 A1 532 429 -103 1.241
SF4 Sulfur tetrafluoride 4 A1 228 96 -132 2.373
SeF6 Selenium hexafluoride 5 T2g 405 333 -72 1.217
SeF6 Selenium hexafluoride 6 T2u 264 214 -50 1.232
BeBr2 Beryllium bromide 3 Πu 207 339 132 0.611
ClF3 Chlorine trifluoride 6 B2 442 362 -80 1.220
N2O Nitrous oxide 3 Π 589 451 -138 1.305
GeCl4 Germanium Tetrachloride 4 T2 172 141 -31 1.222
OClO- Chlorine dioxide anion 1 A1 790 614 -176 1.287
OClO- Chlorine dioxide anion 2 A1 418 257 -161 1.625
OClO Chlorine dioxide 1 A1 946 754 -192 1.254
OClO Chlorine dioxide 2 A1 448 304 -144 1.473
OClO Chlorine dioxide 3 B2 1110 856 -254 1.296
NO2+ Nitrogen dioxide cation 3 Πu 639 492 -147 1.300
BCl3+ Boron Trichloride cation 3 E' 1104 611 -493 1.807
SCl2 Sulfur dichloride 2 A1 208 157 -51 1.322
SF5 Sulfur pentafluoride 3 A1 554 359 -195 1.541
SF5 Sulfur pentafluoride 8 E 525 353 -171 1.485
SF5 Sulfur pentafluoride 9 E 387 221 -167 1.755
C3O Tricarbon monoxide 5 Π 109 218 109 0.499
ScO Scandium monoxide 1 Σ 957 312 -644 3.061
SiC2 Silicon dicarbide 3 B2 196 -274 -470 -0.717
C3 carbon trimer 3 Πu 63 220 156 0.289
S3 Sulfur trimer 2 A1 281 518 237 0.543
H2S2 Disulfane 4 torsion A 417 254 -163 1.641
SeF4 Selenium tetrafluoride 4 A1 156 89 -67 1.752
SiH2D2 silane-d2 6 B1 2183 1594 -589 1.369
SiH2D2 silane-d2 8 B2 1601 2206 605 0.726
SiH2D2 silane-d2 9 B2 862 718 -144 1.201
SF5Cl sulfur chloropentafluoride 3 A1 603 472 -131 1.277
SF5Cl sulfur chloropentafluoride 4 A1 404 328 -76 1.231
SF5Cl sulfur chloropentafluoride 5 B1 504 343 -161 1.470
SF5Cl sulfur chloropentafluoride 9 E 592 407 -186 1.457
SF5Cl sulfur chloropentafluoride 10 E 441 301 -140 1.465
SF5Cl sulfur chloropentafluoride 11 E 273 185 -88 1.475
SF2 sulfur difluoride 2 A1 355 278 -77 1.276
H3PO Phosphine oxide 3 A1 1144 940 -204 1.216
HSSSH trisulfane 5 A' 240 165 -75 1.452
PF2 Phosphorus difluoride 2 A1 366 300 -66 1.219
SiF3 Silicon trifluoride radical 4 E 290 236 -54 1.228
HBNH Boranimine 5 Π 461 662 201 0.696
AsCl Arsenic monochloride 1 Σ 439 356 -83 1.232
B4H10 Tetraborane(10) 11 A1 785 596 -189 1.318
B4H10 Tetraborane(10) 12 A1 559 236 -323 2.365
B4H10 Tetraborane(10) 19 A2 662 426 -236 1.553
B4H10 Tetraborane(10) 36 B2 236 398 162 0.594
BH3PH3 borane phosphine 5 A1 572 469 -103 1.219
BH3PH3 borane phosphine 12 E 447 354 -93 1.263
AlCN Aluminum monocyanide 3 Π 132 204 72 0.648
B5H9 pentaborane9 13 B1 240 644 404 0.373
B5H9 pentaborane9 16 B2 1036 814 -222 1.273
B5H9 pentaborane9 18 B2 600 488 -112 1.229
B5H9 pentaborane9 22 E 1409 1115 -294 1.264
CaS Calcium sulfide 1 Σ 459 348 -111 1.318
SSO Disulfur monoxide 3 A' 380 305 -75 1.247
OBrO Bromine dioxide radical 2 A1 312 259 -54 1.207
OPCl Phosphorus oxychloride 3 A' 492 255 -237 1.928
H3AlO3 Aluminum hydroxide 8 E' 655 404 -251 1.620
S2N2 Disulfur dinitride 4 B2u 790 565 -224 1.397
S2N2 Disulfur dinitride 6 B3u 474 309 -165 1.533
H2OH2O water dimer 6 A' 311 450 139 0.692
H2OH2O water dimer 7 A' 143 240 97 0.595
H2OH2O water dimer 8 A' 103 201 98 0.513
H2OH2O water dimer 10 A" 523 793 270 0.660
H2OH2O water dimer 11 A" 108 263 155 0.410
H2OH2O water dimer 12 A" 88 186 98 0.474
H2POH Phosphinous acid 9 A" 375 280 -95 1.339
H2NN Isodiazene 5 B2 2805 3265 460 0.859
ClOF3 Chlorine trifluoride oxide 1 A' 1222 815 -407 1.500
ClOF3 Chlorine trifluoride oxide 4 A' 482 353 -129 1.366
ClOF3 Chlorine trifluoride oxide 5 A' 319 252 -67 1.265
ClOF3 Chlorine trifluoride oxide 6 A' 224 145 -79 1.546
ClOF3 Chlorine trifluoride oxide 8 A" 499 361 -138 1.382
ClOF3 Chlorine trifluoride oxide 9 A" 412 325 -87 1.267
CHFCl Chlorofluoromethyl radical 6 A 540 379 -161 1.424
C5H6 Propellane 18 E" 714 1136 422 0.629
H2CNCN cyanamide, methylene 3 A' 2208 3146 938 0.702
H2CNCN cyanamide, methylene 4 A' 1621 2342 721 0.692
ClSO Sulfur chloride oxide 1 A' 1163 927 -236 1.255
C2H3NO Nitrosoethylene 11 A' 490 354 -136 1.385
SNO Nitrogen oxide sulfide 3 A' 792 483 -309 1.639
ONNO NO dimer 2 A1 239 464 225 0.516
ONNO NO dimer 3 A1 135 340 206 0.395
ONNO NO dimer 4 torsion A2 117 221 104 0.528
ONNO NO dimer 6 B2 429 745 316 0.576
SSCl2 Thiothionyl chloride 1 A' 699 566 -133 1.234
AlNC Aluminum isocyanide 3 Π 100 203 103 0.492
SFCl Sulfur chloride fluoride 3 A' 277 216 -61 1.282
HSO3 Hydroxysulfonyl radical 3 A 1296 907 -389 1.429
HSO3 Hydroxysulfonyl radical 4 A 1097 715 -382 1.534
HSO3 Hydroxysulfonyl radical 5 A 759 589 -170 1.288
HSO3 Hydroxysulfonyl radical 6 A 538 402 -136 1.338
SiH5+ Silane, protonated 1 A' 3694 4109 415 0.899
NSO sulfinyl amidogen 1 A' 1202 895 -307 1.344
NSO sulfinyl amidogen 2 A' 1010 591 -419 1.710