return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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 CID/6-31G
Calculated values were scaled by 0.9352.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 321 121 0.624
C2H4+ Ethylene cation 4 Au 84 -78 -162 -1.082
CHONH2 formamide 12 A" 289 460 171 0.628
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.458
CF2CCl2 difluorodichloroethylene 7 B1 1327 588 -739 2.257
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.084
CF2CCl2 difluorodichloroethylene 11 B2 564 429 -135 1.315
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.820
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.937
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 559 208 0.628
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 324 -885 3.730
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 373 -160 1.430
SiC silicon monocarbide 1 Σ 965 715 -250 1.349
HOCN cyanic acid 5 A' 460 347 -113 1.327
C4H6O2 2,3-Butanedione 21 Bg 240 114 -126 2.099
C4H2 Diacetylene 7 Πg 482 -648 -1130 -0.744
C4H2 Diacetylene 9 Πu 231 163 -68 1.415
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 16 A" 984 762 -222 1.292
C2H3NO3 Oxamic acid 17 A" 815 633 -182 1.287
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.744
C3H6O Oxetane 18 B1 90 40 -50 2.239
C3H6O Oxetane 23 B2 1228 946 -282 1.299
HCNO fulminic acid 5 Π 224 348 123 0.645
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.622
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.811
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.386
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.663
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 98 -73 1.738
CCl2 dichloromethylene 3 B2 758 577 -181 1.315
FCO+ Carbonyl fluoride cation 3 Π 650 464 -186 1.400
C2H Ethynyl radical 3 Π 372 696 325 0.534
CH3 Methyl radical 2 A2" 606 466 -141 1.302
SF6 Sulfur Hexafluoride 4 T1u 616 420 -195 1.465
SF6 Sulfur Hexafluoride 5 T2g 525 352 -173 1.493
SF6 Sulfur Hexafluoride 6 T2u 347 235 -112 1.475
CH2OH Hydroxymethyl radical 9 A 234 386 152 0.606
SO2F2 Sulfuryl fluoride 1 A1 1269 878 -391 1.445
SO2F2 Sulfuryl fluoride 3 A1 544 365 -179 1.491
SO2F2 Sulfuryl fluoride 4 A1 385 252 -133 1.529
SO2F2 Sulfuryl fluoride 5 A2 388 240 -148 1.617
SO2F2 Sulfuryl fluoride 7 B1 539 329 -210 1.640
SO2F2 Sulfuryl fluoride 8 B2 1502 962 -540 1.561
SO2F2 Sulfuryl fluoride 9 B2 553 359 -194 1.539
H2CCCCH2 Butatriene 10 B2g 544 130 -414 4.190
OH- hydroxide anion 1 Σ 3738 2993 -745 1.249
SO2 Sulfur dioxide 2 A1 518 395 -122 1.309
SeS- selenium monosulfide anion 1 Σ 469 357 -112 1.314
HClO4 perchloric acid 3 A' 1180 603 -577 1.956
HClO4 perchloric acid 4 A' 1038 529 -509 1.962
HClO4 perchloric acid 5 A' 711 405 -306 1.756
HClO4 perchloric acid 6 A' 569 260 -309 2.190
HClO4 perchloric acid 7 A' 548 244 -304 2.248
HClO4 perchloric acid 8 A' 405 203 -202 1.995
HClO4 perchloric acid 9 A" 1242 550 -692 2.258
HClO4 perchloric acid 10 A" 576 287 -289 2.010
HClO4 perchloric acid 11 A" 408 208 -200 1.966
HClO4 perchloric acid 12 A" 191 -142 -333 -1.348
NH3 Ammonia 2 A1 950 707 -243 1.343
SOCl2 thionyl chloride 2 A' 492 361 -131 1.363
SOCl2 thionyl chloride 3 A' 344 248 -96 1.387
SOCl2 thionyl chloride 4 A' 194 128 -66 1.516
SOCl2 thionyl chloride 5 A" 455 353 -102 1.289
SOCl2 thionyl chloride 6 A" 284 199 -85 1.424
H2O2 Hydrogen peroxide 4 A 371 107 -264 3.459
Cl2 Chlorine diatomic 1 Σg 560 400 -160 1.400
HN3 hydrogen azide 6 A" 607 455 -152 1.333
MgF2 Magnesium fluoride 3 Πu 165 116 -49 1.423
F2SO Thionyl Fluoride 1 A' 1335 1010 -325 1.322
F2SO Thionyl Fluoride 3 A' 530 389 -142 1.365
F2SO Thionyl Fluoride 4 A' 378 265 -113 1.425
F2SO Thionyl Fluoride 6 A" 393 275 -118 1.428
FOOF Perfluoroperoxide 1 A 1210 856 -354 1.414
SF4 Sulfur tetrafluoride 3 A1 532 411 -121 1.294
SF4 Sulfur tetrafluoride 4 A1 228 103 -125 2.218
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.335
ClF+ clorine monofluoride cation 1 Σ 870 1470 600 0.592
ClF3 Chlorine trifluoride 3 A1 328 254 -74 1.292
ClF3 Chlorine trifluoride 4 B1 328 237 -91 1.384
ClF3 Chlorine trifluoride 6 B2 442 336 -106 1.317
ZnCN Zinc monocyanide 3 Π 212 160 -52 1.323
GeCl Germanium monochloride 1 Σ 408 314 -93 1.297
N2O Nitrous oxide 3 Π 596 354 -242 1.684
NO Nitric oxide 1 Σ 1904 3423 1519 0.556
SCl2 Sulfur dichloride 1 A1 525 396 -129 1.325
SCl2 Sulfur dichloride 2 A1 208 147 -61 1.416
SCl2 Sulfur dichloride 3 B2 535 404 -131 1.323
SF5 Sulfur pentafluoride 3 A1 554 358 -196 1.547
SF5 Sulfur pentafluoride 8 E 525 354 -171 1.484
SF5 Sulfur pentafluoride 9 E 387 228 -159 1.700
VO Vanadium monoxide 1 Σ 1011 1603 592 0.631
FO Oxygen monofluoride 1 Σ 1053 1858 805 0.567
C3 carbon trimer 3 Πu 63 -124 -187 -0.511
TiO Titanium monoxide 1 Σ 1009 1415 406 0.713
S3- Sulfur trimer anion 3 B2 594 -736 -1331 -0.807
S3 Sulfur trimer 2 A1 281 204 -77 1.378
H2S2 Disulfane 3 A 515 392 -122 1.312
H2S2 Disulfane 4 A 417 312 -105 1.336
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
KrF2 Krypton difluoride 3 Πu 235 180 -55 1.306
SiH- silicon monohydride anion 1 Σ 2175 1571 -604 1.385
SF5Cl sulfur chloropentafluoride 3 A1 602 454 -148 1.325
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.310
SF5Cl sulfur chloropentafluoride 5 B1 625 336 -289 1.858
SF5Cl sulfur chloropentafluoride 7 B2 505 236 -269 2.141
SF5Cl sulfur chloropentafluoride 9 E 579 395 -184 1.466
SF5Cl sulfur chloropentafluoride 10 E 441 294 -147 1.502
SF5Cl sulfur chloropentafluoride 11 E 397 181 -216 2.189
SF2 sulfur difluoride 2 A1 355 264 -91 1.342
BrCl Bromine monochloride 1 Σ 444 329 -115 1.350
BrF+ bromine fluoride cation 1 Σ 750 1340 590 0.560
H3O+ hydronium cation 2 A1 954 501 -453 1.903
ZnH2 Zinc hydride 3 Πu 633 478 -154 1.323
ClONO2 Chlorine nitrate 9 A" 124 93 -31 1.333
SCN thiocyanato radical 1 Σ 1942 2381 439 0.816
CHBr bromomethylene 3 A' 676 513 -164 1.319
AsCl Arsenic monochloride 1 Σ 443 326 -117 1.360
BBr Boron monobromide 1 Σ 684 521 -163 1.313
H2OH2O water dimer 8 A' 103 148 45 0.695
H2POH Phosphinous acid 9 A" 375 232 -143 1.619
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.926
ClOF3 Chlorine trifluoride oxide 1 A' 1222 616 -606 1.984
ClOF3 Chlorine trifluoride oxide 2 A' 694 511 -183 1.358
ClOF3 Chlorine trifluoride oxide 4 A' 482 323 -159 1.492
ClOF3 Chlorine trifluoride oxide 5 A' 319 245 -74 1.302
ClOF3 Chlorine trifluoride oxide 6 A' 224 140 -84 1.602
ClOF3 Chlorine trifluoride oxide 8 A" 499 348 -151 1.435
ClOF3 Chlorine trifluoride oxide 9 A" 412 293 -119 1.404
ZnCH3 Zinc monomethyl 6 E 315 612 297 0.515
NNS Nitrogen sulfide 2 Σ 752 464 -288 1.622
CH3BO Borane, methyloxo- 7 E 897 1444 547 0.621
HSO3 HOSO2 3 A 1296 844 -452 1.536
HSO3 HOSO2 4 A 1097 824 -273 1.332
HSO3 HOSO2 6 A 538 377 -161 1.426