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=FULLultrafine/TZVP
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.623 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 210 | -52 | 1.250 | |
C6H6 | Benzene | 8 | B2g | 703 | -998 | -1701 | -0.704 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 124 | -48 | 1.390 | |
C13H10 | Fluorene | 29 | A2 | 566 | 307 | -259 | 1.846 | |
C13H10 | Fluorene | 30 | A2 | 430 | 216 | -214 | 1.993 | |
C13H10 | Fluorene | 31 | A2 | 270 | 124 | -146 | 2.177 | |
C13H10 | Fluorene | 32 | A2 | 129 | -536 | -665 | -0.241 | |
C10H8 | naphthalene | 10 | Au | 970 | 803 | -167 | 1.207 | |
C10H8 | naphthalene | 12 | Au | 581 | 172 | -409 | 3.376 | |
C10H8 | naphthalene | 13 | Au | 195 | -666 | -861 | -0.293 | |
C10H8 | naphthalene | 27 | B2g | 770 | 293 | -477 | 2.628 | |
C10H8 | naphthalene | 28 | B2g | 461 | -1334 | -1795 | -0.346 | |
C10H8 | naphthalene | 47 | B3u | 476 | 359 | -117 | 1.325 | |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 453 | -242 | 1.535 | |
C6H4Cl2 | 1,2-dichlorobenzene | 15 | A2 | 504 | 130 | -374 | 3.869 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | -817 | -969 | -0.186 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 376 | -312 | 1.828 | |
C6H5CHO | benzaldehyde | 33 | A" | 450 | 363 | -87 | 1.238 | |
C6H5CHO | benzaldehyde | 34 | A" | 400 | 221 | -179 | 1.808 | |
C6H5CHO | benzaldehyde | 35 | A" | 217 | 108 | -109 | 2.005 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | -835 | -946 | -0.133 |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 291 | -396 | 2.360 | |
C6H4Cl2 | 1,4-dichlorobenzene | 17 | B2g | 298 | -733 | -1031 | -0.407 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.252 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 429 | -1013 | 3.362 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 852 | -299 | 1.351 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3124 | 2853 | 0.087 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 391 | -84 | 1.214 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 300 | -93 | 1.310 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.753 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 448 | -91 | 1.204 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1033 | -358 | 1.346 | |
CH2FCH2CH3 | 1-Fluoropropane | 22 | A" | 890 | 1288 | 398 | 0.691 | |
C3H6O | Oxetane | 18 | B1 | 90 | 48 | -42 | 1.889 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -25 | -86 | -2.423 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -112 | -336 | -1.997 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 408 | -284 | 1.695 | |
C6H4F2 | 1,4-difluorobenzene | 18 | B2g | 374 | -484 | -858 | -0.773 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 692 | -2387 | 4.448 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 775 | -221 | 1.286 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 168 | -282 | 2.678 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 260 | -77 | 1.296 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 382 | 126 | 0.671 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 275 | -75 | 1.271 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 617 | -130 | 1.211 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 306 | 116 | 0.621 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 102 | -300 | 3.929 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.472 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 335 | -83 | 1.247 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 220 | -45 | 1.204 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 540 | 260 | 0.519 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 87 | -24 | 1.277 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -30 | -226 | -6.534 | |
C3 | carbon trimer | 3 | Πu | 63 | 92 | 29 | 0.688 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 560 | 279 | 0.502 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1641 | -542 | 1.331 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2270 | 669 | 0.705 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 641 | -169 | 1.263 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 623 | 383 | 0.385 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 814 | -222 | 1.272 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 482 | -118 | 1.245 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1100 | -309 | 1.281 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 365 | -93 | 1.256 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 3459 | 2611 | 0.245 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.636 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 296 | -196 | 1.663 | |
H2OH2O | water dimer | 8 | A' | 103 | 163 | 60 | 0.632 | |
H2OH2O | water dimer | 12 | A" | 88 | 129 | 41 | 0.681 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 261 | -58 | 1.222 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 342 | -70 | 1.205 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 409 | -131 | 1.321 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 379 | -110 | 1.292 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3102 | 894 | 0.712 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2254 | 633 | 0.719 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 355 | -135 | 1.379 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 540 | -252 | 1.467 | |
ONNO | NO dimer | 2 | A1 | 239 | 348 | 109 | 0.688 | |
ONNO | NO dimer | 3 | A1 | 135 | 287 | 153 | 0.468 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 240 | 123 | 0.487 |
ONNO | NO dimer | 6 | B2 | 429 | 671 | 242 | 0.639 |