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/cc-pVDZ
Calculated values were scaled by 0.9619.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 324 | 124 | 0.617 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 199 | -63 | 1.315 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 85 | -204 | 3.401 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.453 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.503 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 824 | -327 | 1.397 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3018 | 2747 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.677 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.466 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 178 | 119 | 0.331 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 310 | -83 | 1.269 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.341 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 56 | -19 | 1.342 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1026 | -365 | 1.355 | |
C3H6O | Oxetane | 18 | B1 | 90 | 46 | -44 | 1.965 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 153 | -71 | 1.462 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.668 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.303 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -109 | -559 | -4.115 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 254 | -96 | 1.376 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.313 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 599 | -148 | 1.248 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 445 | -161 | 1.362 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 423 | 189 | 0.553 |
HCCN | cyanomethylene | 5 | Π | 129 | -253 | -382 | -0.510 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.645 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -61 | -463 | -6.612 | |
HClO4 | perchloric acid | 12 | A" | 191 | 145 | -46 | 1.322 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 630 | -1161 | 2.843 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 27 | -45 | 2.686 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 326 | -92 | 1.283 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 817 | -287 | 1.351 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 159 | 50 | 0.686 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 403 | 123 | 0.695 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 85 | -112 | 2.318 | |
C3 | carbon trimer | 3 | Πu | 63 | 113 | 49 | 0.563 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.478 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1543 | -640 | 1.414 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2136 | 535 | 0.750 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 635 | -192 | 1.303 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 566 | -219 | 1.387 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 199 | -360 | 2.815 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.681 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 358 | -89 | 1.249 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.352 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.284 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1005 | -404 | 1.402 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 482 | 174 | 0.640 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 290 | -202 | 1.695 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 231 | -144 | 1.622 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 88 | 40 | 0.543 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 394 | -146 | 1.371 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 346 | -143 | 1.412 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2974 | 766 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2254 | 633 | 0.719 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 328 | -162 | 1.494 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 497 | -296 | 1.595 | |
ONNO | NO dimer | 2 | A1 | 239 | 408 | 169 | 0.587 | |
ONNO | NO dimer | 3 | A1 | 135 | 326 | 191 | 0.413 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 244 | 127 | 0.479 |
ONNO | NO dimer | 6 | B2 | 429 | 724 | 295 | 0.593 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 77 | -23 | 1.307 |