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
B2PLYP=FULL/TZVP
Calculated values were scaled by 0.9542.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 306 | 106 | 0.653 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.297 | |
C6H6 | Benzene | 8 | B2g | 703 | -953 | -1656 | -0.738 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 118 | -171 | 2.444 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.464 | |
C13H10 | Fluorene | 29 | A2 | 566 | 293 | -273 | 1.934 | |
C13H10 | Fluorene | 30 | A2 | 430 | 206 | -224 | 2.089 | |
C13H10 | Fluorene | 31 | A2 | 270 | 118 | -152 | 2.281 | |
C13H10 | Fluorene | 32 | A2 | 129 | -511 | -640 | -0.252 | |
C10H8 | naphthalene | 10 | Au | 970 | 767 | -203 | 1.265 | |
C10H8 | naphthalene | 12 | Au | 581 | 165 | -416 | 3.526 | |
C10H8 | naphthalene | 13 | Au | 195 | -635 | -830 | -0.307 | |
C10H8 | naphthalene | 27 | B2g | 770 | 280 | -490 | 2.752 | |
C10H8 | naphthalene | 28 | B2g | 461 | -1272 | -1733 | -0.362 | |
C10H8 | naphthalene | 47 | B3u | 476 | 343 | -133 | 1.387 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 432 | -263 | 1.608 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 125 | -379 | 4.041 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -779 | -931 | -0.195 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 359 | -329 | 1.916 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 347 | -103 | 1.298 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 211 | -189 | 1.894 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | 103 | -114 | 2.101 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -796 | -907 | -0.139 |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 278 | -409 | 2.470 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -699 | -997 | -0.426 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 93 | -29 | 1.307 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.523 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.416 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.652 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 376 | -98 | 1.261 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 286 | -107 | 1.373 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.816 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C3H6O | Oxetane | 18 | B1 | 90 | 39 | -51 | 2.332 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -24 | -85 | -2.539 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -107 | -331 | -2.093 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 390 | -302 | 1.776 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | -461 | -835 | -0.810 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 381 | -291 | 1.766 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 157 | -276 | 2.759 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -667 | -842 | -0.262 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 660 | -2419 | 4.663 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 188 | -71 | 1.375 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.348 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 159 | -291 | 2.823 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 248 | -89 | 1.359 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.334 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.270 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
HCCN | cyanomethylene | 5 | Π | 129 | -373 | -502 | -0.346 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 98 | -304 | 4.118 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1126 | -665 | 1.591 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.543 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 320 | -98 | 1.308 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 210 | -55 | 1.262 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 515 | 235 | 0.544 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -41 | 1.573 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -29 | -225 | -6.847 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 534 | 253 | 0.526 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1564 | -619 | 1.396 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2164 | 563 | 0.740 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 611 | -198 | 1.324 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 545 | -240 | 1.440 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.630 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.641 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 347 | 111 | 0.680 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.330 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.301 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.339 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 347 | -112 | 1.324 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 3301 | 2452 | 0.257 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 461 | 153 | 0.668 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.745 | |
H2OH2O | water dimer | 8 | A' | 103 | 156 | 53 | 0.661 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 249 | -70 | 1.282 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 327 | -85 | 1.260 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 361 | -128 | 1.354 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2960 | 752 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2151 | 530 | 0.754 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 339 | -151 | 1.446 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 515 | -277 | 1.537 | |
ONNO | NO dimer | 3 | A1 | 135 | 274 | 139 | 0.492 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 230 | 113 | 0.509 |
ONNO | NO dimer | 6 | B2 | 429 | 641 | 211 | 0.670 |