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 0.9604.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 320 | 120 | 0.625 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.265 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.486 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.503 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 698 | -198 | 1.284 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 561 | -177 | 1.315 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 224 | -65 | 1.289 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.475 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.519 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.643 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.511 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 172 | 113 | 0.343 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 28 | -32 | 2.149 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1015 | -376 | 1.371 | |
C3H6O | Oxetane | 18 | B1 | 90 | 71 | -19 | 1.270 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.636 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 201 | -58 | 1.291 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 743 | -253 | 1.340 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 155 | -295 | 2.898 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.292 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.691 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.317 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 592 | -155 | 1.262 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 483 | -124 | 1.256 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.562 |
HCCN | cyanomethylene | 5 | Π | 129 | -222 | -351 | -0.581 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.634 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 173 | -229 | 2.326 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 635 | -1155 | 2.818 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 25 | -47 | 2.905 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 466 | -150 | 1.321 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 325 | -93 | 1.285 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 803 | -301 | 1.375 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 570 | 289 | 0.493 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1556 | -627 | 1.403 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2153 | 552 | 0.744 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -179 | 1.284 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.286 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.379 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.829 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.663 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 249 | -78 | 1.311 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 596 | 356 | 0.403 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.339 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.272 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1023 | -386 | 1.378 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.656 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.678 | |
H2OH2O | water dimer | 11 | A" | 108 | 165 | 57 | 0.653 | |
H2OH2O | water dimer | 12 | A" | 88 | 49 | -39 | 1.798 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -125 | 1.501 | |
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 | 177 | -312 | 2.769 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2250 | 629 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.468 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -288 | 1.570 | |
ONNO | NO dimer | 2 | A1 | 239 | 394 | 155 | 0.607 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.483 |
ONNO | NO dimer | 6 | B2 | 429 | 716 | 287 | 0.599 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 212 | -58 | 1.275 |