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
CCSD(T)=FULL/6-31G*
Calculated values were scaled by 0.9707.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 211 | 66 | 0.688 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 339 | 139 | 0.591 |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 88 | 27 | 0.690 | |
C6H6 | Benzene | 8 | B2g | 703 | 540 | -163 | 1.302 | |
CH3Br | methyl bromide | 6 | E | 955 | 3132 | 2177 | 0.305 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -286 | -370 | -0.294 |
C2H2 | Acetylene | 4 | Πg | 612 | 348 | -264 | 1.760 | |
CH3CCH | propyne | 9 | E | 633 | 498 | -135 | 1.272 | |
CH3CCH | propyne | 10 | E | 328 | 237 | -91 | 1.382 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -191 | -479 | -1.514 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 128 | -44 | 1.342 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 527 | -160 | 1.304 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 421 | -1021 | 3.427 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 840 | -311 | 1.371 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3031 | 2760 | 0.089 | |
CHCCH2CH3 | 1-Butyne | 22 | A" | 630 | 505 | -125 | 1.248 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 145 | 86 | 0.407 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 241 | -152 | 1.629 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 35 | -25 | 1.721 | |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 300 | -105 | 1.350 | |
C2H2O4 | Oxalic Acid | 9 | Au | 461 | 360 | -101 | 1.279 | |
C2H2O4 | Oxalic Acid | 18 | Bu | 264 | 101 | -163 | 2.618 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 276 | -206 | 1.746 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 447 | -183 | 1.410 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1037 | -354 | 1.341 | |
F2CCCF2 | tetrafluoroallene | 5 | B2 | 2052 | 705 | -1347 | 2.912 | |
F2CCCF2 | tetrafluoroallene | 6 | B2 | 1030 | 552 | -478 | 1.867 | |
F2CCCF2 | tetrafluoroallene | 7 | B2 | 581 | 376 | -205 | 1.546 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 69 | -21 | 1.311 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1064 | -1951 | 2.833 | |
CH2CCH2 | allene | 8 | E | 3086 | 1470 | -1616 | 2.100 | |
C3H6O | Oxetane | 18 | B1 | 90 | -69 | -159 | -1.305 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 100 | 39 | 0.609 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -226 | -450 | -0.991 |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 266 | -406 | 2.525 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 679 | -2400 | 4.537 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 204 | -122 | 1.595 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.312 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 759 | -237 | 1.313 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -160 | -610 | -2.806 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 212 | -125 | 1.593 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 120 | -75 | 1.629 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 221 | 77 | 0.652 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 335 | -121 | 1.362 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 115 | -56 | 1.483 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 297 | -74 | 1.249 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 421 | -185 | 1.439 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 719 | 237 | 0.671 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 437 | 203 | 0.535 |
HCCN | cyanomethylene | 5 | Π | 129 | -479 | -607 | -0.269 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 302 | 112 | 0.628 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -152 | -554 | -2.639 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 683 | -1108 | 2.621 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 620 | -412 | 1.663 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1016 | 369 | 0.637 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 468 | -439 | 1.937 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 925 | 433 | 0.532 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 349 | 142 | 0.593 | |
N2O | Nitrous oxide | 1 | Σ | 2224 | 2666 | 442 | 0.834 | |
N2O | Nitrous oxide | 3 | Π | 589 | 402 | -187 | 1.463 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 322 | -96 | 1.296 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 682 | -422 | 1.619 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 45 | -66 | 2.462 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 132 | -65 | 1.493 | |
C3 | carbon trimer | 3 | Πu | 63 | 96 | 33 | 0.659 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 549 | 268 | 0.512 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 412 | -446 | 2.083 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1596 | -587 | 1.368 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2207 | 606 | 0.725 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 576 | -209 | 1.362 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 233 | -326 | 2.400 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 423 | -239 | 1.564 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 369 | 133 | 0.640 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 264 | -63 | 1.238 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 616 | 376 | 0.389 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 795 | -241 | 1.304 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1097 | -312 | 1.285 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.627 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.656 | |
H2OH2O | water dimer | 11 | A" | 108 | 158 | 50 | 0.685 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -124 | 1.491 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 18 | -30 | 2.700 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3022 | 814 | 0.731 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2197 | 576 | 0.738 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 498 | -294 | 1.591 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 177 | 60 | 0.660 |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 64 | -148 | 3.328 |