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/6-311G*
Calculated values were scaled by 0.9596.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 345 | 145 | 0.580 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.486 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.505 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 704 | -192 | 1.273 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 561 | -177 | 1.314 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 210 | -79 | 1.376 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.425 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.504 | |
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 | 1.645 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 51 | 24 | 0.529 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 171 | 112 | 0.345 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.150 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.367 | |
C3H6O | Oxetane | 18 | B1 | 90 | 71 | -19 | 1.273 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 662 | -2417 | 4.653 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 204 | -55 | 1.270 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.341 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -48 | -498 | -9.415 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.293 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.690 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 345 | -111 | 1.323 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 591 | -156 | 1.263 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 453 | -154 | 1.339 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 441 | 207 | 0.531 |
HCCN | cyanomethylene | 5 | Π | 129 | -275 | -404 | -0.468 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.633 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 71 | -331 | 5.699 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 635 | -1156 | 2.821 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 25 | -47 | 2.907 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 466 | -150 | 1.322 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 325 | -93 | 1.286 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 802 | -302 | 1.376 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 570 | 289 | 0.493 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1553 | -630 | 1.406 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2148 | 547 | 0.745 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 694 | -260 | 1.374 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -179 | 1.285 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 647 | -180 | 1.278 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 571 | -214 | 1.376 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 200 | -359 | 2.792 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.669 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 338 | 102 | 0.698 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 249 | -78 | 1.312 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 595 | 355 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.263 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1034 | -375 | 1.363 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.657 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.680 | |
H2OH2O | water dimer | 7 | A' | 143 | 228 | 85 | 0.626 | |
H2OH2O | water dimer | 11 | A" | 108 | 182 | 74 | 0.592 | |
H2OH2O | water dimer | 12 | A" | 88 | 38 | -50 | 2.341 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 258 | -118 | 1.456 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.552 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.360 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 195 | -294 | 2.504 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2249 | 628 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 336 | -154 | 1.459 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 504 | -288 | 1.571 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 155 | 0.607 | |
ONNO | NO dimer | 3 | A1 | 135 | 311 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.484 |
ONNO | NO dimer | 6 | B2 | 429 | 715 | 286 | 0.600 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 212 | -58 | 1.276 |