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/daug-cc-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -100 | -502 | -4.039 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 683 | -349 | 1.511 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1091 | 444 | 0.593 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 520 | -387 | 1.743 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 999 | 507 | 0.493 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1033 | -843 | 1.816 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 789 | -315 | 1.399 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 84 | -112 | 2.329 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 614 | 333 | 0.457 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1635 | -548 | 1.336 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2262 | 661 | 0.708 | |
Br3- | tribromide anion | 2 | Σu | 214 | 170 | -44 | 1.257 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3091 | 539 | 0.826 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3216 | 412 | 0.872 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 413 | -127 | 1.307 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 513 | -1014 | 2.975 |