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 0.9594.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 319 | 119 | 0.627 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.265 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 477 | -227 | 1.475 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.495 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 698 | -198 | 1.283 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 569 | -169 | 1.298 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 222 | -67 | 1.300 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.469 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.528 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.407 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.653 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 27 | -33 | 2.205 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 60 | -15 | 1.254 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1017 | -374 | 1.368 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 664 | -2415 | 4.640 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.295 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 742 | -254 | 1.342 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 156 | -294 | 2.878 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 271 | -79 | 1.290 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.690 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.318 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 594 | -153 | 1.258 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 476 | -131 | 1.274 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 418 | 184 | 0.560 |
HCCN | cyanomethylene | 5 | Π | 129 | -221 | -350 | -0.584 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 300 | 110 | 0.633 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 168 | -234 | 2.387 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 647 | -1144 | 2.770 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 25 | -47 | 2.868 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 467 | -149 | 1.319 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 328 | -90 | 1.275 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 803 | -301 | 1.374 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 401 | 121 | 0.698 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 574 | 293 | 0.490 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1558 | -625 | 1.401 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2156 | 555 | 0.743 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 631 | -178 | 1.282 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.287 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.377 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 198 | -361 | 2.823 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.665 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 250 | -77 | 1.307 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 594 | 354 | 0.404 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 471 | -129 | 1.273 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1021 | -388 | 1.380 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 472 | 164 | 0.652 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 295 | -197 | 1.669 | |
H2OH2O | water dimer | 11 | A" | 108 | 164 | 56 | 0.660 | |
H2OH2O | water dimer | 12 | A" | 88 | 49 | -39 | 1.781 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 250 | -125 | 1.501 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.549 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 398 | -142 | 1.358 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 194 | -295 | 2.519 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2959 | 751 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2250 | 629 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 332 | -158 | 1.474 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 505 | -288 | 1.570 | |
ONNO | NO dimer | 2 | A1 | 239 | 396 | 156 | 0.605 | |
ONNO | NO dimer | 3 | A1 | 135 | 311 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 240 | 123 | 0.487 |
ONNO | NO dimer | 6 | B2 | 429 | 721 | 292 | 0.595 |