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/TZVP
Calculated values were scaled by 0.9544.
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 | 1.298 | |
C6H6 | Benzene | 8 | B2g | 703 | -952 | -1655 | -0.738 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 112 | -177 | 2.583 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 117 | -55 | 1.464 | |
C10H8 | naphthalene | 10 | Au | 970 | 767 | -203 | 1.265 | |
C10H8 | naphthalene | 12 | Au | 581 | 164 | -417 | 3.533 | |
C10H8 | naphthalene | 13 | Au | 195 | -636 | -831 | -0.307 | |
C10H8 | naphthalene | 27 | B2g | 770 | 276 | -494 | 2.788 | |
C10H8 | naphthalene | 28 | B2g | 461 | -1280 | -1741 | -0.360 | |
C10H8 | naphthalene | 47 | B3u | 476 | 338 | -138 | 1.409 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 427 | -268 | 1.628 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 124 | -380 | 4.051 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -794 | -946 | -0.191 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 357 | -331 | 1.928 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 346 | -104 | 1.301 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 211 | -189 | 1.899 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | 103 | -114 | 2.110 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -797 | -908 | -0.139 |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 276 | -411 | 2.487 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -717 | -1015 | -0.415 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 93 | -29 | 1.310 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.523 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.416 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 114 | -74 | 1.651 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 374 | -100 | 1.269 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 283 | -110 | 1.391 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 33 | -27 | 1.821 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 428 | -111 | 1.259 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 985 | -406 | 1.412 | |
C3H6O | Oxetane | 18 | B1 | 90 | 37 | -53 | 2.428 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -42 | -103 | -1.466 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -120 | -345 | -1.860 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 389 | -303 | 1.781 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | -467 | -841 | -0.800 | |
C6H4Cl2 | 1,3-dichlorobenzene | 18 | B1 | 672 | 377 | -295 | 1.782 | |
C6H4Cl2 | 1,3-dichlorobenzene | 19 | B1 | 433 | 156 | -277 | 2.772 | |
C6H4Cl2 | 1,3-dichlorobenzene | 20 | B1 | 175 | -686 | -861 | -0.255 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2421 | 4.678 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 188 | -71 | 1.374 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 739 | -257 | 1.349 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 155 | -295 | 2.896 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 235 | -102 | 1.434 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 263 | -87 | 1.333 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 588 | -159 | 1.269 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
HCCN | cyanomethylene | 5 | Π | 129 | -378 | -507 | -0.341 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 88 | -314 | 4.586 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1125 | -666 | 1.592 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.538 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 319 | -99 | 1.309 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 513 | 233 | 0.546 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -41 | 1.572 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -42 | -238 | -4.732 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 534 | 253 | 0.526 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1565 | -618 | 1.395 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2165 | 564 | 0.739 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 612 | -197 | 1.323 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 657 | -170 | 1.258 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 544 | -241 | 1.442 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.637 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.642 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 347 | 111 | 0.681 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 599 | 359 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 779 | -257 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 461 | -139 | 1.302 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1052 | -357 | 1.339 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 347 | -112 | 1.321 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 3436 | 2588 | 0.247 | |
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 | 0.660 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 249 | -70 | 1.282 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 327 | -85 | 1.261 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.385 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 365 | -124 | 1.341 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2150 | 529 | 0.754 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 339 | -151 | 1.446 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 516 | -277 | 1.536 | |
ONNO | NO dimer | 3 | A1 | 135 | 273 | 139 | 0.492 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 230 | 113 | 0.509 |
ONNO | NO dimer | 6 | B2 | 429 | 640 | 211 | 0.670 |