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/aug-cc-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 294 | 94 | 0.680 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 68 | -77 | 2.127 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 130 | -42 | 1.321 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 435 | -1007 | 3.317 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 851 | -300 | 1.352 | |
CH3CH2CH2CH3 | Butane | 25 | Bg | 803 | 1506 | 703 | 0.533 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3116 | 2845 | 0.087 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 192 | -51 | 1.266 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 695 | -2384 | 4.431 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 307 | -143 | 1.466 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 604 | -143 | 1.236 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 210 | -192 | 1.915 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 783 | -321 | 1.410 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 432 | 152 | 0.647 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 159 | -38 | 1.236 | |
C3 | carbon trimer | 3 | Πu | 63 | -48 | -111 | -1.325 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 630 | 349 | 0.446 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1607 | -576 | 1.359 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2223 | 622 | 0.720 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 671 | -138 | 1.206 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 614 | 374 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 824 | -212 | 1.258 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1087 | -322 | 1.296 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 513 | 205 | 0.601 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 315 | -177 | 1.563 | |
H2OH2O | water dimer | 8 | A' | 103 | 163 | 60 | 0.633 | |
H2OH2O | water dimer | 11 | A" | 108 | 167 | 59 | 0.645 | |
H2OH2O | water dimer | 12 | A" | 88 | 133 | 45 | 0.659 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 413 | -127 | 1.306 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 344 | -145 | 1.423 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 357 | -133 | 1.372 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 516 | -276 | 1.535 | |
ONNO | NO dimer | 2 | A1 | 239 | 428 | 189 | 0.559 | |
ONNO | NO dimer | 3 | A1 | 135 | 350 | 216 | 0.384 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 220 | 103 | 0.532 |
ONNO | NO dimer | 6 | B2 | 429 | 783 | 354 | 0.548 |