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
wB97X-D/Def2TZVPP
Calculated values were scaled by 0.9552.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 286 | 86 | 0.699 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 77 | -68 | 1.895 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 487 | -217 | 1.446 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.473 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 698 | -198 | 1.283 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.417 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.476 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2982 | 2711 | 0.091 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.746 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 186 | -57 | 1.309 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 33 | -28 | 1.868 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.609 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 251 | -199 | 1.796 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 575 | -172 | 1.299 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 214 | -188 | 1.877 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.218 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 756 | -347 | 1.459 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 155 | -41 | 1.263 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 605 | 324 | 0.464 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 590 | 236 | 0.600 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 160 | -56 | 1.347 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1546 | -637 | 1.412 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2139 | 538 | 0.748 | |
Br3- | tribromide anion | 2 | Σu | 214 | 139 | -75 | 1.540 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 640 | -169 | 1.263 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 786 | -250 | 1.319 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1037 | -372 | 1.359 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.625 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.631 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.368 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 307 | -182 | 1.591 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2953 | 745 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2249 | 628 | 0.721 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 340 | -150 | 1.440 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 490 | -303 | 1.618 | |
ONNO | NO dimer | 2 | A1 | 239 | 403 | 164 | 0.594 | |
ONNO | NO dimer | 3 | A1 | 135 | 346 | 212 | 0.388 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 216 | 99 | 0.542 |
ONNO | NO dimer | 6 | B2 | 429 | 746 | 317 | 0.576 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 506 | 290 | 0.427 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 237 | -233 | 1.985 |