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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 B3LYPultrafine/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 293 93 0.684
C2H6O2S Dimethyl sulfone 20 B1 262 214 -48 1.225
CH2I2 Diiodomethane 3 A1 704 482 -222 1.459
CH2I2 Diiodomethane 4 A1 285 115 -170 2.471
CH2I2 Diiodomethane 7 B1 896 722 -174 1.241
CH2I2 Diiodomethane 9 B2 738 565 -173 1.305
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.363
CH3CH2CH2CH3 Butane 5 Ag 1442 424 -1018 3.398
CH3CH2CH2CH3 Butane 8 Ag 1151 840 -311 1.371
CH3CH2CH2CH3 Butane 30 Bu 1461 3023 1562 0.483
CH3CH2CH2CH3 Butane 36 Bu 271 3088 2817 0.088
C3F6 hexafluoropropene 21 A" 60 38 -22 1.585
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 688 -2390 4.473
H2CS- thioformaldehyde anion 4 B1 450 235 -215 1.912
LiOH lithium hydroxide 3 Π 257 372 115 0.690
CFCl2 dichlorofluoromethyl radical 2 A' 747 585 -162 1.277
CH2Cl chloromethyl radical 4 B1 402 231 -171 1.742
CaBr2 Calcium dibromide 3 Πu 72 27 -45 2.622
BCl3+ Boron Trichloride cation 3 E' 1104 812 -292 1.360
SiC2 Silicon dicarbide 3 B2 196 118 -79 1.666
C3 carbon trimer 3 Πu 63 125 62 0.507
S3 Sulfur trimer 2 A1 281 596 315 0.471
NI3 Nitrogen triiodide 3 E 354 514 160 0.688
XeF4 Xenon tetrafluoride 5 B2u 216 159 -57 1.357
SiH2D2 silane-d2 6 B1 2183 1616 -567 1.351
SiH2D2 silane-d2 8 B2 1601 2236 635 0.716
Br3- tribromide anion 2 Σu 214 177 -37 1.210
GeF Germanium monofluoride 1 Σ 809 648 -162 1.249
B5H9 pentaborane9 13 B1 240 627 387 0.383
B5H9 pentaborane9 16 B2 1036 812 -224 1.276
B5H9 pentaborane9 18 B2 600 476 -124 1.260
B5H9 pentaborane9 22 E 1409 1086 -323 1.298
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.635
CHFCl Chlorofluoromethyl radical 6 A 540 406 -134 1.331
NH2NN+ hydrazoic acid, protonated 6 A' 489 309 -180 1.583
H2CNCN cyanamide, methylene 3 A' 2208 3067 859 0.720
H2CNCN cyanamide, methylene 4 A' 1621 2302 681 0.704
C2H3NO Nitrosoethylene 11 A' 490 354 -136 1.384
SNO Nitrogen oxide sulfide 3 A' 792 508 -285 1.561
ONNO NO dimer 2 A1 239 407 168 0.588
ONNO NO dimer 3 A1 135 297 162 0.453
ONNO NO dimer 4 torsion A2 117 238 121 0.492
ONNO NO dimer 6 B2 429 722 293 0.594
INO Nitrosyl iodide 2 A' 216 515 299 0.420
INO Nitrosyl iodide 3 A' 470 240 -230 1.960