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
wB97X-D/CEP-31G*
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 347 | 147 | 0.576 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 97 | -48 | 1.491 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 101 | -21 | 1.204 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 426 | -1016 | 3.383 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 853 | -298 | 1.350 | |
CH3CH2CH2CH3 | Butane | 25 | Bg | 803 | 1512 | 709 | 0.531 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3143 | 2179 | 0.307 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 321 | -72 | 1.225 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.322 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.350 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1052 | -339 | 1.322 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1278 | 388 | 0.696 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 67 | -23 | 1.353 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 184 | 123 | 0.331 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 769 | -227 | 1.295 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 161 | -289 | 2.801 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 281 | -69 | 1.245 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 613 | -134 | 1.218 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 431 | -97 | 1.224 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.632 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 91 | -311 | 4.395 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 4939 | 2028 | 0.589 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 334 | -84 | 1.250 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 775 | -329 | 1.424 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 244 | 135 | 0.447 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -111 | -308 | -1.767 | |
C3 | carbon trimer | 3 | Πu | 63 | 291 | 228 | 0.218 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 491 | 168 | 0.658 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 632 | 351 | 0.445 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1630 | -553 | 1.339 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2255 | 654 | 0.710 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1316 | -265 | 1.201 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 362 | -85 | 1.236 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 615 | 375 | 0.390 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 789 | -247 | 1.312 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 484 | -116 | 1.238 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1080 | -329 | 1.305 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 499 | 191 | 0.618 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 307 | -185 | 1.604 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3251 | 447 | 0.863 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 406 | -134 | 1.332 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 270 | -219 | 1.809 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3129 | 921 | 0.706 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2340 | 719 | 0.693 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.436 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -295 | 1.594 | |
ONNO | NO dimer | 2 | A1 | 239 | 429 | 190 | 0.557 | |
ONNO | NO dimer | 3 | A1 | 135 | 332 | 197 | 0.405 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 184 | 67 | 0.637 |
ONNO | NO dimer | 6 | B2 | 429 | 766 | 337 | 0.560 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | -43 | -143 | -2.334 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 592 | 186 | 0.686 |