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/cc-pVDZ
Calculated values were scaled by 0.9915.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 333 | 133 | 0.601 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 261 | -65 | 1.249 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 322 | -74 | 1.229 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.344 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.485 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 53 | -13 | 1.254 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.274 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 419 | -1023 | 3.443 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.398 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3028 | 2757 | 0.089 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 258 | -135 | 1.522 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 18 | -42 | 3.420 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 59 | -16 | 1.282 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1007 | -384 | 1.381 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 89 | 28 | 0.685 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -295 | -519 | -0.760 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 645 | -2433 | 4.770 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -246 | -696 | -1.830 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 570 | -177 | 1.311 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 422 | -184 | 1.436 |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 354 | -75 | 1.212 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -205 | -607 | -1.962 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 445 | -132 | 1.297 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 137 | -37 | 1.266 |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 436 | -96 | 1.221 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 287 | -66 | 1.232 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 20 | -52 | 3.653 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 489 | -153 | 1.313 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 306 | -112 | 1.367 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 832 | -272 | 1.327 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 181 | -84 | 1.467 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 164 | 55 | 0.666 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 58 | -139 | 3.409 | |
C3 | carbon trimer | 3 | Πu | 63 | 105 | 42 | 0.602 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 554 | 273 | 0.507 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 205 | -45 | 1.221 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1305 | -276 | 1.211 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 634 | -176 | 1.277 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 360 | -87 | 1.241 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.345 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1020 | -389 | 1.382 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 454 | 146 | 0.679 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 276 | -216 | 1.780 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.387 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 384 | -105 | 1.274 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2982 | 774 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2202 | 581 | 0.736 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 330 | -160 | 1.484 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 500 | -292 | 1.583 | |
ONNO | NO dimer | 2 | A1 | 239 | 387 | 148 | 0.618 | |
ONNO | NO dimer | 3 | A1 | 135 | 270 | 135 | 0.499 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 240 | 123 | 0.488 |
ONNO | NO dimer | 6 | B2 | 429 | 657 | 228 | 0.653 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 74 | -26 | 1.351 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 338 | -80 | 1.236 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 166 | -46 | 1.274 |