Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
B97D3/6-311G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 356 | 156 | 0.562 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 209 | -53 | 1.253 | |
C2H2 | Acetylene | 4 | Πg | 612 | 481 | -131 | 1.273 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 456 | -248 | 1.543 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.523 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 713 | -183 | 1.256 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 508 | -230 | 1.452 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.456 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.267 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.264 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 422 | -1020 | 3.418 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 827 | -324 | 1.392 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3038 | 2767 | 0.089 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 314 | -79 | 1.253 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 18 | -42 | 3.421 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 733 | -155 | 1.211 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 62 | -13 | 1.204 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1003 | -388 | 1.387 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -268 | -492 | -0.837 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 654 | -2425 | 4.708 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 244 | -51 | 1.207 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 751 | -245 | 1.326 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -211 | -661 | -2.133 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 258 | -79 | 1.304 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 568 | -179 | 1.315 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 463 | -143 | 1.309 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -159 | -561 | -2.523 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 441 | -91 | 1.205 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 187 | -41 | 1.216 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 291 | -62 | 1.214 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 263 | -55 | 1.209 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 19 | -53 | 3.868 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 471 | -171 | 1.362 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 306 | -112 | 1.364 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 826 | -277 | 1.336 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.407 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 154 | -42 | 1.276 | |
C3 | carbon trimer | 3 | Πu | 63 | 33 | -30 | 1.920 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 258 | -65 | 1.254 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 537 | 256 | 0.524 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 196 | -54 | 1.273 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 339 | -70 | 1.206 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 740 | -215 | 1.290 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 612 | -197 | 1.322 | |
HBNH | Boranimine | 5 | Π | 461 | 362 | -99 | 1.273 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.318 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 483 | -117 | 1.243 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 443 | 135 | 0.696 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 279 | -213 | 1.762 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.363 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 291 | -198 | 1.680 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3006 | 798 | 0.735 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2222 | 601 | 0.729 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.435 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -279 | 1.543 | |
ONNO | NO dimer | 2 | A1 | 239 | 382 | 143 | 0.626 | |
ONNO | NO dimer | 3 | A1 | 135 | 275 | 140 | 0.489 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.494 |
ONNO | NO dimer | 6 | B2 | 429 | 656 | 227 | 0.654 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 305 | -72 | 1.238 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 79 | -21 | 1.269 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 299 | -119 | 1.399 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 151 | -61 | 1.408 |