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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 PBEPBEultrafine/6-31G**
Calculated values were scaled by 0.9863.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 336 136 0.595
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.237
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.300
C2H2 Acetylene 4 Πg 612 481 -131 1.273
CH3SCH3+ dimethyl sulfide cation 15 B1 172 104 -68 1.660
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.253
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.525
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 3018 2747 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.675
CHSNH2 thioformamide 12 A" 393 321 -72 1.224
C3F6 hexafluoropropene 13 A' 289 236 -53 1.225
C3F6 hexafluoropropene 21 A" 60 27 -33 2.245
CF3CHF2 pentafluoroethane 18 torsion A" 75 60 -15 1.258
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1015 -376 1.370
C3H6O Oxetane 12 A2 986 810 -176 1.217
C3H6O Oxetane 18 B1 90 21 -69 4.219
C3O2 Carbon suboxide 7 Πu 61 124 63 0.493
HCNO fulminic acid 5 torsion Π 224 -217 -441 -1.032
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2422 4.687
HCCCl Chloroacetylene 5 Π 326 266 -60 1.228
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 -123 -573 -3.652
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 251 -86 1.340
GeO2 Germanium dioxide 3 Πu 196 160 -35 1.219
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
CFCl2 dichlorofluoromethyl radical 2 A' 747 576 -171 1.297
FCO+ Carbonyl fluoride cation 3 Π 650 522 -128 1.244
C2H Ethynyl radical 3 torsion Π 372 -530 -901 -0.702
CH3 Methyl radical 2 torsion A2" 606 459 -147 1.320
CH2OH Hydroxymethyl radical 9 torsion A 234 437 203 0.535
HCCN cyanomethylene 5 Π 129 -292 -421 -0.441
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.639
CH2Cl chloromethyl radical 4 B1 402 139 -263 2.901
SF4 Sulfur tetrafluoride 4 A1 228 172 -56 1.325
BeBr2 Beryllium bromide 3 Πu 207 346 139 0.598
ClF3 Chlorine trifluoride 3 A1 328 257 -71 1.275
ClF3 Chlorine trifluoride 6 B2 442 355 -87 1.246
NCl3 nitrogen trichloride 3 E 642 517 -125 1.243
OClO- Chlorine dioxide anion 2 A1 418 320 -98 1.305
BCl3+ Boron Trichloride cation 3 E' 1104 853 -251 1.294
N2O4 Dinitrogen tetroxide 9 B2u 265 188 -77 1.410
C3O Tricarbon monoxide 5 Π 109 178 69 0.613
C3 carbon trimer 3 Πu 63 109 46 0.580
C4 Carbon tetramer 4 Πg 323 211 -112 1.531
ClOOCl Dichlorine dioxide 1 A 750 1167 417 0.643
ClOOCl Dichlorine dioxide 5 B 653 524 -129 1.246
S3 Sulfur trimer 2 A1 281 555 274 0.506
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.392
SiH2D2 silane-d2 8 B2 1601 2170 569 0.738
SiH2D2 silane-d2 9 B2 862 693 -169 1.243
HSSSH trisulfane 5 A' 240 193 -47 1.245
NH4 Ammonium radical 2 E 1581 1269 -312 1.246
B4H10 Tetraborane(10) 10 A1 827 646 -181 1.279
B4H10 Tetraborane(10) 11 A1 785 574 -211 1.367
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.631
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.618
B4H10 Tetraborane(10) 36 B2 236 352 116 0.670
B2H6 Diborane 14 B2u 369 300 -68 1.227
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 766 -270 1.353
B5H9 pentaborane9 18 B2 600 470 -130 1.275
B5H9 pentaborane9 22 E 1409 1025 -384 1.374
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.758
H2OH2O water dimer 6 A' 311 475 164 0.655
H2OH2O water dimer 7 A' 143 236 93 0.605
H2OH2O water dimer 11 A" 108 186 78 0.581
H2OH2O water dimer 12 A" 88 -118 -206 -0.745
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.310
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.394
NH2NN+ hydrazoic acid, protonated 6 A' 489 169 -320 2.887
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2188 567 0.741
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.519
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.588
ONNO NO dimer 2 A1 239 382 143 0.626
ONNO NO dimer 3 A1 135 291 157 0.462
ONNO NO dimer 4 torsion A2 117 237 120 0.494
ONNO NO dimer 6 B2 429 661 232 0.649
ClONO chlorine nitrite 4 A' 406 310 -96 1.309
ClONO chlorine nitrite 5 A' 270 159 -111 1.703
ZnCN Zinc monocyanide 3 Π 212 -88 -300 -2.418