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
HSEh1PBE/aug-cc-pVDZ
Calculated values were scaled by 0.9622.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.669 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 191 | -71 | 1.372 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 125 | -47 | 1.372 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 411 | -1031 | 3.506 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.403 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3012 | 2741 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.709 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.880 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 219 | -263 | 2.203 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.379 | |
C3H6O | Oxetane | 18 | B1 | 90 | 15 | -75 | 6.189 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -38 | -99 | -1.622 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 173 | -52 | 1.299 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 197 | -51 | 1.256 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2416 | 4.648 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.306 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 298 | -152 | 1.513 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 260 | -90 | 1.344 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 390 | 156 | 0.600 |
HCCN | cyanomethylene | 5 | Π | 129 | -329 | -458 | -0.392 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 205 | -197 | 1.962 | |
HClO4 | perchloric acid | 12 | A" | 191 | 132 | -59 | 1.450 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 624 | -1167 | 2.871 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 803 | -301 | 1.375 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 305 | -82 | 1.269 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -50 | -247 | -3.896 | |
C3 | carbon trimer | 3 | Πu | 63 | -120 | -183 | -0.528 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 215 | -108 | 1.504 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.479 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1543 | -640 | 1.415 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2135 | 534 | 0.750 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 622 | -187 | 1.300 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 636 | -191 | 1.300 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.379 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 204 | -355 | 2.736 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.674 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 259 | -68 | 1.264 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 354 | -93 | 1.263 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 768 | -268 | 1.348 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 470 | -130 | 1.278 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1012 | -397 | 1.392 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.645 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 286 | -206 | 1.723 | |
H2OH2O | water dimer | 8 | A' | 103 | 156 | 53 | 0.662 | |
H2OH2O | water dimer | 11 | A" | 108 | 158 | 50 | 0.685 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.680 | |
F3- | trifluoride anion | 2 | Σu | 550 | 438 | -112 | 1.256 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 235 | -140 | 1.595 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 88 | 41 | 0.541 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.379 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 307 | -182 | 1.592 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2241 | 620 | 0.723 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.465 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 495 | -297 | 1.601 | |
ONNO | NO dimer | 2 | A1 | 239 | 403 | 163 | 0.594 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 177 | 0.431 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.527 |
ONNO | NO dimer | 6 | B2 | 429 | 727 | 298 | 0.590 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 54 | -46 | 1.840 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 168 | -44 | 1.261 |