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
CCSD=FULL/daug-cc-pVDZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 296 | 96 | 0.675 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -105 | -166 | -0.581 | |
CH3Li | methyl lithium | 6 | E | 409 | 118 | -291 | 3.472 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -60 | -462 | -6.663 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 654 | -378 | 1.578 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1049 | 402 | 0.617 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 498 | -409 | 1.823 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 951 | 459 | 0.518 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1069 | -807 | 1.754 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 779 | -325 | 1.417 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -186 | -382 | -1.057 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -166 | -489 | -1.945 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 588 | 307 | 0.478 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1632 | -551 | 1.338 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2258 | 657 | 0.709 | |
Br3- | tribromide anion | 2 | Σu | 214 | 171 | -43 | 1.254 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3051 | 499 | 0.836 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 656 | -154 | 1.234 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 405 | -135 | 1.332 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3109 | 901 | 0.710 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2294 | 673 | 0.707 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.554 | |
ONNO | NO dimer | 2 | A1 | 239 | 377 | 138 | 0.634 | |
ONNO | NO dimer | 3 | A1 | 135 | 323 | 188 | 0.417 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 215 | 98 | 0.544 |
ONNO | NO dimer | 6 | B2 | 429 | 727 | 297 | 0.591 |