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-pVTZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 145 | -257 | 2.768 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 688 | -344 | 1.500 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1101 | 454 | 0.588 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 524 | -383 | 1.730 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1003 | 511 | 0.490 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1015 | -861 | 1.849 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 810 | -294 | 1.363 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 124 | -72 | 1.582 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 625 | 344 | 0.450 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1638 | -545 | 1.333 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2266 | 665 | 0.706 | |
Br3- | tribromide anion | 2 | Σu | 214 | 176 | -38 | 1.215 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3132 | 580 | 0.815 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3220 | 416 | 0.871 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -280 | 1.545 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 161 | 61 | 0.622 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1192 | -295 | 1.247 |