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 CISD/6-31G
Calculated values were scaled by 0.9378.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 322 122 0.621
C2H4+ Ethylene cation 4 Au 84 -198 -282 -0.424
CHONH2 formamide 12 A" 289 462 173 0.625
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.459
CH3COOCH3 methyl acetate 27 A" 110 85 -25 1.287
CF2CCl2 difluorodichloroethylene 7 B1 1327 587 -740 2.261
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.081
CF2CCl2 difluorodichloroethylene 11 B2 564 429 -135 1.314
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.818
C3H6O 2-Propen-1-ol 24 A 188 97 -91 1.933
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 558 207 0.629
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 325 -884 3.724
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 373 -160 1.429
HOCN cyanic acid 5 A' 460 344 -116 1.338
C4H6O2 2,3-Butanedione 21 Bg 240 114 -126 2.107
C4H2 Diacetylene 7 Πg 482 -648 -1130 -0.744
C4H2 Diacetylene 9 Πu 231 163 -68 1.418
C2H3NO3 Oxamic acid 3 A' 2600 3489 889 0.745
C2H3NO3 Oxamic acid 16 A" 984 763 -221 1.290
C2H3NO3 Oxamic acid 17 A" 815 637 -178 1.280
C2H3NO3 Oxamic acid 21 A" 162 59 -103 2.725
C3H6O Oxetane 18 B1 90 36 -54 2.501
C3H6O Oxetane 23 B2 1228 940 -288 1.306
HCNO fulminic acid 5 Π 224 327 103 0.686
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
HCCCN Cyanoacetylene 6 Π 499 275 -224 1.813
GeO2 Germanium dioxide 3 Πu 196 116 -79 1.683
SiF2+ Silicon difluoride cation 2 A1 350 250 -100 1.399
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.662
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 100 -71 1.710
CCl2 dichloromethylene 3 B2 758 569 -189 1.332
FCO+ Carbonyl fluoride cation 3 Π 650 461 -189 1.412
C2H Ethynyl radical 3 Π 372 580 209 0.640
CH3 Methyl radical 2 A2" 606 469 -137 1.293
CH2OH Hydroxymethyl radical 9 A 234 393 159 0.596
SO2F2 Sulfuryl fluoride 1 A1 1269 872 -397 1.456
SO2F2 Sulfuryl fluoride 3 A1 544 361 -183 1.506
SO2F2 Sulfuryl fluoride 4 A1 385 250 -135 1.539
SO2F2 Sulfuryl fluoride 5 A2 388 239 -149 1.625
SO2F2 Sulfuryl fluoride 7 B1 539 326 -213 1.655
SO2F2 Sulfuryl fluoride 8 B2 1502 951 -551 1.579
SO2F2 Sulfuryl fluoride 9 B2 553 357 -196 1.550
H2CCCCH2 Butatriene 10 B2g 544 160 -384 3.406
OH- hydroxide anion 1 Σ 3738 2954 -784 1.265
SO2 Sulfur dioxide 1 A1 1151 897 -255 1.284
SO2 Sulfur dioxide 2 A1 518 389 -128 1.329
SO2 Sulfur dioxide 3 B2 1362 1046 -316 1.302
SeS- selenium monosulfide anion 1 Σ 469 353 -116 1.328
HClO4 perchloric acid 3 A' 1180 585 -595 2.016
HClO4 perchloric acid 4 A' 1038 551 -487 1.885
HClO4 perchloric acid 5 A' 711 434 -277 1.638
HClO4 perchloric acid 6 A' 569 265 -304 2.150
HClO4 perchloric acid 7 A' 548 249 -299 2.198
HClO4 perchloric acid 8 A' 405 204 -201 1.987
HClO4 perchloric acid 9 A" 1242 567 -675 2.189
HClO4 perchloric acid 10 A" 576 288 -288 2.002
HClO4 perchloric acid 11 A" 408 211 -197 1.937
HClO4 perchloric acid 12 A" 191 -144 -335 -1.329
NH3 Ammonia 2 A1 950 711 -239 1.336
SOCl2 thionyl chloride 1 A' 1251 943 -308 1.327
SOCl2 thionyl chloride 2 A' 492 362 -130 1.357
SOCl2 thionyl chloride 3 A' 344 246 -98 1.398
SOCl2 thionyl chloride 4 A' 194 128 -66 1.520
SOCl2 thionyl chloride 6 A" 284 201 -83 1.416
H2O2 Hydrogen peroxide 4 A 371 118 -253 3.152
Cl2 Chlorine diatomic 1 Σg 560 393 -166 1.423
HN3 hydrogen azide 6 A" 607 461 -146 1.318
MgF2 Magnesium fluoride 3 Πu 165 115 -50 1.432
F2SO Thionyl Fluoride 1 A' 1335 990 -345 1.349
F2SO Thionyl Fluoride 3 A' 530 385 -146 1.379
F2SO Thionyl Fluoride 4 A' 378 262 -116 1.443
F2SO Thionyl Fluoride 6 A" 393 273 -119 1.437
FOOF Perfluoroperoxide 1 A 1210 848 -362 1.427
SF4 Sulfur tetrafluoride 3 A1 532 410 -122 1.298
SF4 Sulfur tetrafluoride 4 A1 228 104 -124 2.199
BrF5 bromine pentafluoride 6 B2 281 210 -71 1.340
ClF+ clorine monofluoride cation 1 Σ 870 631 -239 1.379
ClF3 Chlorine trifluoride 3 A1 328 248 -80 1.321
ClF3 Chlorine trifluoride 4 B1 328 237 -91 1.387
ClF3 Chlorine trifluoride 6 B2 442 329 -113 1.342
ZnCN Zinc monocyanide 3 Π 212 161 -51 1.313
GeCl Germanium monochloride 1 Σ 408 313 -95 1.303
N2O Nitrous oxide 3 Π 596 353 -244 1.691
SCl2 Sulfur dichloride 1 A1 525 394 -131 1.333
SCl2 Sulfur dichloride 2 A1 208 146 -62 1.424
SCl2 Sulfur dichloride 3 B2 535 401 -134 1.336
SF5 Sulfur pentafluoride 3 A1 554 353 -200 1.567
SF5 Sulfur pentafluoride 8 E 525 348 -177 1.508
SF5 Sulfur pentafluoride 9 E 387 223 -165 1.740
C3 carbon trimer 3 Πu 63 -111 -175 -0.569
TiO Titanium monoxide 1 Σ 1009 1577 568 0.640
S3- Sulfur trimer anion 3 B2 594 -304 -898 -1.955
S3 Sulfur trimer 2 A1 281 200 -81 1.406
TiO2 Titanium dioxide 1 A1 959 312 -647 3.074
H2S2 Disulfane 3 A 515 389 -125 1.323
H2S2 Disulfane 4 A 417 313 -104 1.332
AlCl Aluminum monochloride 1 Σ 482 370 -112 1.303
KrF2 Krypton difluoride 1 Σg 449 323 -126 1.388
KrF2 Krypton difluoride 3 Πu 235 169 -66 1.393
SiH- silicon monohydride anion 1 Σ 2175 1549 -626 1.404
SF5Cl sulfur chloropentafluoride 3 A1 602 454 -148 1.326
SF5Cl sulfur chloropentafluoride 4 A1 402 307 -95 1.309
SF5Cl sulfur chloropentafluoride 5 B1 625 336 -289 1.858
SF5Cl sulfur chloropentafluoride 7 B2 505 236 -269 2.142
SF5Cl sulfur chloropentafluoride 9 E 579 395 -184 1.467
SF5Cl sulfur chloropentafluoride 10 E 441 293 -148 1.503
SF5Cl sulfur chloropentafluoride 11 E 397 181 -216 2.189
SF2 sulfur difluoride 2 A1 355 262 -93 1.355
SO+ sulfur monoxide cation 1 Σ 1360 1042 -318 1.306
BrCl Bromine monochloride 1 Σ 444 325 -119 1.367
NBr nitrogen monobromide 1 Σ 692 469 -223 1.475
H3O+ hydronium cation 2 A1 954 498 -456 1.915
ZnH2 Zinc hydride 3 Πu 633 474 -159 1.335
HS2 Thiosulfeno radical 3 A' 596 449 -147 1.328
ClONO2 Chlorine nitrate 9 A" 124 94 -29 1.313
BrO Bromine monoxide 1 Σ 726 557 -169 1.303
CHBr bromomethylene 3 A' 676 508 -168 1.330
AsCl Arsenic monochloride 1 Σ 443 310 -133 1.429
BBr Boron monobromide 1 Σ 684 519 -166 1.320
H2POH Phosphinous acid 9 A" 375 231 -144 1.623
Mg2 Magnesium diatomic 1 Σg 51 13 -38 3.968
ClOF3 Chlorine trifluoride oxide 1 A' 1222 614 -608 1.992
ClOF3 Chlorine trifluoride oxide 4 A' 482 323 -159 1.493
ClOF3 Chlorine trifluoride oxide 5 A' 319 242 -77 1.318
ClOF3 Chlorine trifluoride oxide 6 A' 224 140 -84 1.597
ClOF3 Chlorine trifluoride oxide 8 A" 499 342 -157 1.458
ClOF3 Chlorine trifluoride oxide 9 A" 412 294 -118 1.400
ZnCH3 Zinc monomethyl 6 E 315 613 298 0.514
NNS Nitrogen sulfide 2 Σ 752 473 -279 1.589
CH3BO Borane, methyloxo- 7 E 897 1447 550 0.620
HSO3 HOSO2 3 A 1296 816 -481 1.589
HSO3 HOSO2 4 A 1097 771 -326 1.423
HSO3 HOSO2 6 A 538 373 -165 1.444