return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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
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 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
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
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2422 4.689
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 98 -20 1.205
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.298
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
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
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