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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 BLYP/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.696
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.298
CH2I2 Diiodomethane 3 A1 704 454 -250 1.552
CH2I2 Diiodomethane 4 A1 285 109 -176 2.614
CH2I2 Diiodomethane 7 B1 896 696 -200 1.288
CH2I2 Diiodomethane 9 B2 738 510 -228 1.448
CH3SCH3+ dimethyl sulfide cation 15 B1 172 114 -58 1.502
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.270
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 98 -20 1.205
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 72 -19 1.263
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.498
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.418
CH3CH2CH2CH3 Butane 30 Bu 1461 2953 1492 0.495
CH3CH2CH2CH3 Butane 36 Bu 271 3012 2741 0.090
CHSNH2 thioformamide 12 A" 393 322 -71 1.221
C3F6 hexafluoropropene 21 A" 60 36 -24 1.673
C2H2N2O Furazan 15 B2 888 692 -196 1.283
HCNO fulminic acid 5 torsion Π 224 -186 -410 -1.208
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2422 4.689
CCl3I trichloroiodomethane 3 A1 224 184 -40 1.214
H2CS- thioformaldehyde anion 4 B1 450 183 -267 2.459
CFCl2 dichlorofluoromethyl radical 2 A' 747 551 -196 1.356
CH2Cl chloromethyl radical 4 B1 402 219 -183 1.836
TeO2 Tellurium Dioxide 1 A1 823 266 -557 3.095
IF5 pentafluoroiodine 3 A1 318 255 -63 1.248
CaBr2 Calcium dibromide 3 Πu 72 20 -52 3.571
NCl3 nitrogen trichloride 3 E 642 496 -146 1.295
OClO- Chlorine dioxide anion 2 A1 418 331 -87 1.264
BCl3+ Boron Trichloride cation 3 E' 1104 819 -285 1.347
N2O4 Dinitrogen tetroxide 9 B2u 265 179 -86 1.484
SiC2 Silicon dicarbide 3 B2 196 158 -38 1.240
C3 carbon trimer 3 Πu 63 111 48 0.569
S3 Sulfur trimer 2 A1 281 552 271 0.509
SeF4 Selenium tetrafluoride 7 B1 250 203 -47 1.229
XeF4 Xenon tetrafluoride 5 B2u 216 142 -74 1.525
SiH2D2 silane-d2 6 B1 2183 1578 -605 1.383
SiH2D2 silane-d2 8 B2 1601 2183 582 0.733
Br3- tribromide anion 2 Σu 214 176 -38 1.213
GeF Germanium monofluoride 1 Σ 809 615 -194 1.316
B5H9 pentaborane9 13 B1 240 615 375 0.390
B5H9 pentaborane9 16 B2 1036 789 -247 1.313
B5H9 pentaborane9 18 B2 600 459 -141 1.307
B5H9 pentaborane9 22 E 1409 1059 -350 1.331
OPCl Phosphorus oxychloride 2 A' 308 456 148 0.676
OPCl Phosphorus oxychloride 3 A' 492 280 -212 1.756
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.390
NH2NN+ hydrazoic acid, protonated 6 A' 489 326 -163 1.499
H2CNCN cyanamide, methylene 3 A' 2208 2985 777 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2186 565 0.741
C2H3NO Nitrosoethylene 11 A' 490 342 -148 1.432
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.600
ONNO NO dimer 1 A1 1868 374 -1494 4.997
ONNO NO dimer 5 B2 1789 644 -1145 2.777
INO Nitrosyl iodide 2 A' 216 487 271 0.443
INO Nitrosyl iodide 3 A' 470 225 -245 2.086
ZnCN Zinc monocyanide 3 Π 212 175 -37 1.214