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 PBE1PBE/6-31G
Calculated values were scaled by 0.9559.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 330 130 0.606
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 782 -224 1.287
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 287 -95 1.332
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 235 -73 1.312
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 221 -112 1.504
C2H6O2S Dimethyl sulfone 6 A1 1013 800 -213 1.267
C2H6O2S Dimethyl sulfone 8 A1 496 342 -154 1.452
C2H6O2S Dimethyl sulfone 9 A1 294 214 -80 1.373
C2H6O2S Dimethyl sulfone 13 A2 326 201 -125 1.623
C2H6O2S Dimethyl sulfone 19 B1 396 266 -130 1.486
C2H6O2S Dimethyl sulfone 20 B1 262 164 -98 1.602
C2H6O2S Dimethyl sulfone 27 B2 465 304 -161 1.527
CH3NH2 methyl amine 9 A' 780 535 -245 1.457
CHONH2 formamide 12 torsion A" 289 531 243 0.543
CH3SCH3+ dimethyl sulfide cation 15 B1 172 87 -85 1.979
CH3CH2CH2CH3 Butane 5 Ag 1442 418 -1024 3.453
CH3CH2CH2CH3 Butane 8 Ag 1151 829 -322 1.388
CH3CH2CH2CH3 Butane 36 Bu 271 3011 2740 0.090
C3H6O 2-Propen-1-ol 24 A 188 103 -86 1.834
C3F6 hexafluoropropene 21 A" 60 12 -48 4.916
C2H2N2O Furazan 15 B2 888 679 -209 1.308
N3P3 1,3,5,2,4,6-Triazatriphosphorine 6 E' 718 536 -182 1.340
N2H4 Hydrazine 12 B 966 501 -465 1.927
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 996 -395 1.396
C3H6O Oxetane 18 B1 90 71 -19 1.260
C3H6O Oxetane 23 B2 1228 970 -258 1.267
C3O2 Carbon suboxide 7 Πu 61 136 75 0.448
HCNO fulminic acid 5 torsion Π 224 381 157 0.589
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.267
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 716 -2363 4.300
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.422
C6H6 Benzvalene 10 A1 996 762 -234 1.307
H2CS- thioformaldehyde anion 4 B1 450 218 -232 2.062
CaO Calcium monoxide 1 Σ 723 543 -180 1.331
GeO2 Germanium dioxide 3 Πu 196 132 -63 1.480
LiOH lithium hydroxide 3 Π 257 420 164 0.610
SiF2+ Silicon difluoride cation 2 A1 350 234 -116 1.494
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.301
CFCl2 dichlorofluoromethyl radical 2 A' 747 543 -204 1.376
FCO+ Carbonyl fluoride cation 3 Π 650 491 -159 1.325
SF6 Sulfur Hexafluoride 1 A1g 774 602 -171 1.284
SF6 Sulfur Hexafluoride 4 T1u 616 389 -227 1.584
SF6 Sulfur Hexafluoride 5 T2g 525 324 -201 1.618
SF6 Sulfur Hexafluoride 6 T2u 347 215 -132 1.614
CH2OH Hydroxymethyl radical 9 torsion A 234 371 137 0.631
ClCO carbonyl monochloride 3 A' 335 264 -70 1.265
HCCN cyanomethylene 5 Π 129 -112 -240 -1.156
HNCS Isothiocyanic acid 4 A' 615 420 -195 1.463
HNCS Isothiocyanic acid 5 A' 469 222 -247 2.112
HNCS Isothiocyanic acid 6 A" 539 422 -118 1.279
CH3SO2NH2 methanesulfonamide 11 A' 689 519 -170 1.327
CH3SO2NH2 methanesulfonamide 12 A' 533 352 -181 1.514
CH3SO2NH2 methanesulfonamide 13 A' 493 320 -173 1.542
CH3SO2NH2 methanesulfonamide 14 A' 318 221 -97 1.438
CH3SO2NH2 methanesulfonamide 21 A" 429 291 -138 1.475
CHCl2 dichloromethyl radical 4 A' 190 281 91 0.676
CH2Cl chloromethyl radical 4 B1 402 200 -202 2.008
SO2 Sulfur dioxide 1 A1 1151 896 -255 1.285
SO2 Sulfur dioxide 2 A1 518 383 -135 1.352
SO2 Sulfur dioxide 3 B2 1362 1001 -361 1.360
SO3 Sulfur trioxide 1 A1' 1065 768 -297 1.386
SO3 Sulfur trioxide 2 A2" 498 285 -213 1.749
SO3 Sulfur trioxide 3 E' 1391 984 -407 1.414
SO3 Sulfur trioxide 4 E' 530 341 -189 1.553
HClO4 perchloric acid 3 A' 1180 764 -416 1.545
HClO4 perchloric acid 4 A' 1038 653 -385 1.590
HClO4 perchloric acid 5 A' 711 495 -216 1.435
HClO4 perchloric acid 6 A' 569 302 -267 1.882
HClO4 perchloric acid 7 A' 548 290 -258 1.889
HClO4 perchloric acid 8 A' 405 201 -204 2.016
HClO4 perchloric acid 9 A" 1242 762 -480 1.631
HClO4 perchloric acid 10 A" 576 306 -270 1.884
HClO4 perchloric acid 11 A" 408 212 -196 1.924
HClO4 perchloric acid 12 A" 191 -95 -286 -2.000
BF3+ boron trifluoride cation 5 B2 1791 501 -1290 3.573
PF5 Phosphorus pentafluoride 4 A2" 575 419 -156 1.374
PF5 Phosphorus pentafluoride 6 E' 533 386 -147 1.381
PF5 Phosphorus pentafluoride 8 E" 520 359 -161 1.449
NH3 Ammonia 2 torsion A1 950 386 -564 2.463
H2O2 Hydrogen peroxide 4 torsion A 371 36 -335 10.448
MgF2 Magnesium fluoride 3 Πu 165 112 -53 1.473
F2SO Thionyl Fluoride 1 A' 1335 1011 -324 1.320
F2SO Thionyl Fluoride 3 A' 530 363 -168 1.462
F2SO Thionyl Fluoride 4 A' 378 229 -149 1.651
F2SO Thionyl Fluoride 6 A" 393 266 -126 1.475
SF4 Sulfur tetrafluoride 3 A1 532 378 -154 1.408
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.497
SF4 Sulfur tetrafluoride 7 B1 353 279 -74 1.267
SeF6 Selenium hexafluoride 4 T1u 437 331 -106 1.320
SeF6 Selenium hexafluoride 5 T2g 405 300 -105 1.348
SeF6 Selenium hexafluoride 6 T2u 264 192 -72 1.377
BeBr2 Beryllium bromide 3 Πu 207 331 124 0.626
ClF3 Chlorine trifluoride 3 A1 328 220 -108 1.493
ClF3 Chlorine trifluoride 4 B1 328 233 -95 1.409
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.465
N2O Nitrous oxide 3 Π 589 450 -139 1.310
OClO- Chlorine dioxide anion 1 A1 790 571 -219 1.383
OClO- Chlorine dioxide anion 2 A1 418 252 -166 1.661
OClO- Chlorine dioxide anion 3 B2 823 629 -194 1.309
OClO Chlorine dioxide 1 A1 946 693 -252 1.364
OClO Chlorine dioxide 2 A1 448 290 -158 1.546
OClO Chlorine dioxide 3 B2 1110 734 -376 1.513
NO2+ Nitrogen dioxide cation 3 Πu 639 469 -170 1.363
BCl3+ Boron Trichloride cation 3 E' 1104 736 -367 1.499
SCl2 Sulfur dichloride 2 A1 208 155 -53 1.341
SF5 Sulfur pentafluoride 3 A1 554 294 -259 1.882
SF5 Sulfur pentafluoride 8 E 525 305 -219 1.718
SF5 Sulfur pentafluoride 9 E 387 197 -190 1.968
C3O Tricarbon monoxide 5 Π 109 193 84 0.565
SiC2 Silicon dicarbide 3 B2 196 -225 -421 -0.874
C3 carbon trimer 3 Πu 63 194 131 0.327
S3 Sulfur trimer 2 A1 281 487 206 0.577
SeF4 Selenium tetrafluoride 4 A1 156 88 -68 1.776
SiHF3 trifluorosilane 6 E 306 240 -66 1.274
KrF2 Krypton difluoride 3 Πu 235 179 -56 1.313
SF5Cl sulfur chloropentafluoride 3 A1 603 423 -179 1.424
SF5Cl sulfur chloropentafluoride 4 A1 404 293 -111 1.379
SF5Cl sulfur chloropentafluoride 5 B1 504 310 -194 1.628
SF5Cl sulfur chloropentafluoride 9 E 592 365 -228 1.624
SF5Cl sulfur chloropentafluoride 10 E 441 273 -168 1.614
SF5Cl sulfur chloropentafluoride 11 E 273 167 -106 1.633
SF2 sulfur difluoride 2 A1 355 255 -100 1.391
H3PO Phosphine oxide 3 A1 1144 903 -241 1.267
HSSSH trisulfane 5 A' 240 163 -77 1.470
PF2 Phosphorus difluoride 2 A1 366 270 -96 1.357
SiF3 Silicon trifluoride radical 2 A1 406 323 -83 1.259
SiF3 Silicon trifluoride radical 4 E 290 222 -68 1.307
AsCl Arsenic monochloride 1 Σ 439 349 -90 1.257
B4H10 Tetraborane(10) 11 A1 785 576 -209 1.363
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.626
B4H10 Tetraborane(10) 19 A2 662 407 -255 1.627
B4H10 Tetraborane(10) 36 B2 236 367 131 0.642
B5H9 pentaborane9 13 B1 240 618 378 0.388
B5H9 pentaborane9 16 B2 1036 775 -261 1.337
B5H9 pentaborane9 18 B2 600 459 -141 1.307
B5H9 pentaborane9 22 E 1409 1053 -356 1.338
CaS Calcium sulfide 1 Σ 459 340 -119 1.350
SSO Disulfur monoxide 1 A' 1166 907 -260 1.286
SSO Disulfur monoxide 2 A' 679 537 -142 1.265
SSO Disulfur monoxide 3 A' 380 286 -94 1.329
OBrO Bromine dioxide radical 2 A1 312 248 -64 1.258
OBrO Bromine dioxide radical 3 B2 849 657 -191 1.291
OPCl Phosphorus oxychloride 3 A' 492 242 -250 2.031
H3AlO3 Aluminum hydroxide 8 E' 655 401 -254 1.634
S2N2 Disulfur dinitride 4 B2u 790 554 -236 1.425
S2N2 Disulfur dinitride 6 B3u 474 316 -158 1.499
H2OH2O water dimer 7 A' 143 235 92 0.608
H2OH2O water dimer 8 A' 103 163 60 0.630
H2OH2O water dimer 10 A" 523 774 251 0.676
H2OH2O water dimer 11 A" 108 165 57 0.654
H2OH2O water dimer 12 A" 88 130 42 0.678
H2POH Phosphinous acid 9 A" 375 240 -135 1.563
Mg2 Magnesium diatomic 1 Σg 48 78 30 0.613
ClOF3 Chlorine trifluoride oxide 1 A' 1222 812 -410 1.505
ClOF3 Chlorine trifluoride oxide 4 A' 482 304 -178 1.584
ClOF3 Chlorine trifluoride oxide 5 A' 319 202 -117 1.580
ClOF3 Chlorine trifluoride oxide 6 A' 224 126 -98 1.779
ClOF3 Chlorine trifluoride oxide 8 A" 499 311 -188 1.604
ClOF3 Chlorine trifluoride oxide 9 A" 412 264 -148 1.563
CHFCl Chlorofluoromethyl radical 6 A 540 362 -178 1.491
H2CNCN cyanamide, methylene 3 A' 2208 2994 786 0.737
H2CNCN cyanamide, methylene 4 A' 1621 2188 567 0.741
ClSO Sulfur chloride oxide 1 A' 1163 888 -275 1.309
C2H3NO Nitrosoethylene 11 A' 490 331 -159 1.482
SNO Nitrogen oxide sulfide 3 A' 792 471 -322 1.684
ONNO NO dimer 2 A1 239 420 180 0.570
ONNO NO dimer 3 A1 135 275 141 0.489
ONNO NO dimer 4 torsion A2 117 214 97 0.546
ONNO NO dimer 6 B2 429 665 236 0.645
AlNC Aluminum isocyanide 3 Π 100 180 80 0.555
SFCl Sulfur chloride fluoride 3 A' 277 198 -79 1.398
ClONO chlorine nitrite 5 A' 270 183 -87 1.477
ZnCN Zinc monocyanide 3 Π 212 150 -62 1.415
NSO sulfinyl amidogen 1 A' 1202 828 -374 1.451
NSO sulfinyl amidogen 2 A' 1010 580 -430 1.742