return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 292 92 0.685
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
CH2I2 Diiodomethane 3 A1 704 479 -225 1.469
CH2I2 Diiodomethane 4 A1 285 112 -173 2.550
CH2I2 Diiodomethane 7 B1 896 698 -198 1.284
CH2I2 Diiodomethane 9 B2 738 554 -184 1.332
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.451
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.212
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.220
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.493
CH3CH2CH2CH3 Butane 8 Ag 1151 823 -328 1.399
CH3CH2CH2CH3 Butane 36 Bu 271 3037 2766 0.089
C3F6 hexafluoropropene 21 A" 60 36 -24 1.644
HCNO fulminic acid 5 torsion Π 224 -180 -404 -1.246
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2422 4.685
H2CS- thioformaldehyde anion 4 B1 450 222 -228 2.024
CFCl2 dichlorofluoromethyl radical 2 A' 747 576 -171 1.298
CH2Cl chloromethyl radical 4 B1 402 246 -156 1.632
CaBr2 Calcium dibromide 3 Πu 72 19 -53 3.828
BCl3+ Boron Trichloride cation 3 E' 1104 857 -247 1.288
N2O4 Dinitrogen tetroxide 9 B2u 265 192 -73 1.378
C3 carbon trimer 3 Πu 63 45 -18 1.401
C4 Carbon tetramer 4 Πg 323 235 -88 1.373
S3 Sulfur trimer 2 A1 281 583 302 0.482
XeF4 Xenon tetrafluoride 5 B2u 216 147 -69 1.466
N(SiH3)3 trisilylamine 18 E' 190 157 -33 1.213
GeF Germanium monofluoride 1 Σ 809 631 -178 1.282
BH3PH3 borane phosphine 12 E 447 372 -75 1.203
B2H6 Diborane 14 B2u 369 307 -62 1.201
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 782 -254 1.324
B5H9 pentaborane9 18 B2 600 480 -120 1.251
B5H9 pentaborane9 22 E 1409 1029 -380 1.369
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.697
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.362
NH2NN+ hydrazoic acid, protonated 6 A' 489 290 -199 1.684
H2CNCN cyanamide, methylene 3 A' 2208 2992 784 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2206 585 0.735
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.462
SNO Nitrogen oxide sulfide 3 A' 792 501 -291 1.581
ONNO NO dimer 2 A1 239 390 151 0.613
ONNO NO dimer 3 A1 135 276 141 0.488
ONNO NO dimer 4 torsion A2 117 235 118 0.498
ONNO NO dimer 6 B2 429 673 243 0.638
INO Nitrosyl iodide 2 A' 216 502 286 0.430
INO Nitrosyl iodide 3 A' 470 235 -235 2.001
AlNC Aluminum isocyanide 3 Π 100 80 -20 1.248