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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 B3LYP/aug-cc-pVQZ
Calculated values were scaled by 0.9689.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -486 -570 -0.173
CH3SCH3+ dimethyl sulfide cation 15 B1 172 124 -48 1.392
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.507
CH3CH2CH2CH3 Butane 8 Ag 1151 813 -338 1.416
CH3CH2CH2CH3 Butane 30 Bu 1461 2925 1464 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2986 2715 0.091
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2414 4.632
H2CS- thioformaldehyde anion 4 B1 450 304 -146 1.482
CH2CHSH Ethenethiol 5 A' 1603 3041 1438 0.527
NaOH sodium hydroxide 3 torsion Π 300 166 -134 1.803
CFCl2 dichlorofluoromethyl radical 2 A' 747 567 -180 1.317
CH2OH Hydroxymethyl radical 9 torsion A 234 396 162 0.591
HCCN cyanomethylene 5 Π 129 -214 -343 -0.602
CH2Cl chloromethyl radical 4 B1 402 209 -193 1.923
BCl3+ Boron Trichloride cation 3 E' 1104 782 -322 1.411
SiC2 Silicon dicarbide 3 B2 196 115 -81 1.709
S3 Sulfur trimer 2 A1 281 575 294 0.489
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.393
SiH2D2 silane-d2 8 B2 1601 2169 568 0.738
Br3- tribromide anion 2 Σu 214 168 -46 1.270
GeF Germanium monofluoride 1 Σ 809 623 -187 1.300
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.261
B4H10 Tetraborane(10) 11 A1 785 542 -243 1.447
B4H10 Tetraborane(10) 12 A1 559 209 -350 2.672
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.620
B4H10 Tetraborane(10) 36 B2 236 352 116 0.671
B5H9 pentaborane9 13 B1 240 607 367 0.396
B5H9 pentaborane9 16 B2 1036 788 -248 1.315
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1052 -357 1.340
OPCl Phosphorus oxychloride 2 A' 308 466 158 0.661
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2POH Phosphinous acid 9 A" 375 254 -121 1.475
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.374
NH2NN+ hydrazoic acid, protonated 6 A' 489 316 -173 1.549
H2CNCN cyanamide, methylene 3 A' 2208 2968 760 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2226 605 0.728
C2H3NO Nitrosoethylene 11 A' 490 344 -146 1.424
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.601
ONNO NO dimer 2 A1 239 395 156 0.606
ONNO NO dimer 3 A1 135 283 149 0.475
ONNO NO dimer 4 torsion A2 117 226 109 0.518
ONNO NO dimer 6 B2 429 700 271 0.613