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
PBE1PBE/6-311G*
Calculated values were scaled by 0.9585.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 344 | 144 | 0.582 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 477 | -227 | 1.476 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.497 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 704 | -192 | 1.272 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 569 | -169 | 1.298 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 209 | -80 | 1.382 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.420 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.513 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 821 | -330 | 1.402 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2994 | 2723 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.655 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.207 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1019 | -372 | 1.365 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2418 | 4.656 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 203 | -56 | 1.274 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.343 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -44 | -494 | -10.116 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.291 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.690 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.324 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.260 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 445 | -161 | 1.362 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 441 | 207 | 0.531 |
HCCN | cyanomethylene | 5 | Π | 129 | -274 | -403 | -0.470 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.633 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 57 | -345 | 7.093 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 646 | -1145 | 2.773 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 25 | -47 | 2.871 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 467 | -149 | 1.320 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 328 | -90 | 1.276 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 802 | -301 | 1.376 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 401 | 121 | 0.698 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.490 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 513 | 159 | 0.690 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1554 | -629 | 1.405 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2150 | 549 | 0.745 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 697 | -257 | 1.369 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -179 | 1.283 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.278 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.374 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.790 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.670 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 337 | 101 | 0.700 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 250 | -77 | 1.308 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 594 | 354 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.264 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1032 | -377 | 1.365 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 472 | 164 | 0.653 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.670 | |
H2OH2O | water dimer | 7 | A' | 143 | 224 | 81 | 0.638 | |
H2OH2O | water dimer | 11 | A" | 108 | 183 | 75 | 0.590 | |
H2OH2O | water dimer | 12 | A" | 88 | 48 | -40 | 1.850 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 259 | -116 | 1.450 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.550 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.358 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 212 | -277 | 2.311 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2249 | 628 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 504 | -288 | 1.571 | |
ONNO | NO dimer | 2 | A1 | 239 | 395 | 156 | 0.606 | |
ONNO | NO dimer | 3 | A1 | 135 | 311 | 176 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 240 | 123 | 0.488 |
ONNO | NO dimer | 6 | B2 | 429 | 720 | 291 | 0.596 |