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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/cc-pVQZ
Calculated values were scaled by 0.9688.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -483 -567 -0.174
CHONH2 formamide 12 torsion A" 289 224 -65 1.289
CH3SCH3+ dimethyl sulfide cation 15 B1 172 124 -48 1.391
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 4.630
H2CS- thioformaldehyde anion 4 B1 450 235 -215 1.917
NaOH sodium hydroxide 3 torsion Π 300 129 -171 2.328
CFCl2 dichlorofluoromethyl radical 2 A' 747 568 -179 1.315
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.584
HCCN cyanomethylene 5 Π 129 -215 -343 -0.601
CH2Cl chloromethyl radical 4 B1 402 206 -196 1.951
BCl3+ Boron Trichloride cation 3 E' 1104 782 -322 1.411
SiC2 Silicon dicarbide 3 B2 196 118 -78 1.661
C3 carbon trimer 3 Πu 63 95 31 0.668
S3 Sulfur trimer 2 A1 281 574 293 0.489
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.392
SiH2D2 silane-d2 8 B2 1601 2170 569 0.738
Br3- tribromide anion 2 Σu 214 169 -45 1.268
GeF Germanium monofluoride 1 Σ 809 628 -182 1.289
B4H10 Tetraborane(10) 10 A1 827 655 -172 1.262
B4H10 Tetraborane(10) 11 A1 785 543 -242 1.447
B4H10 Tetraborane(10) 12 A1 559 209 -350 2.678
B4H10 Tetraborane(10) 19 A2 662 408 -254 1.622
B4H10 Tetraborane(10) 36 B2 236 351 115 0.672
B5H9 pentaborane9 13 B1 240 607 367 0.395
B5H9 pentaborane9 16 B2 1036 788 -248 1.315
B5H9 pentaborane9 18 B2 600 461 -139 1.301
B5H9 pentaborane9 22 E 1409 1053 -356 1.339
OPCl Phosphorus oxychloride 2 A' 308 467 159 0.660
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2OH2O water dimer 8 A' 103 157 54 0.654
H2POH Phosphinous acid 9 A" 375 257 -118 1.460
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
NH2NN+ hydrazoic acid, protonated 6 A' 489 314 -175 1.557
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2228 607 0.728
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.427
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.604
ONNO NO dimer 2 A1 239 393 153 0.609
ONNO NO dimer 3 A1 135 288 154 0.466
ONNO NO dimer 4 torsion A2 117 231 114 0.506
ONNO NO dimer 6 B2 429 699 270 0.614