Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/3-21G
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0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.179 | 0.316 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | DF | Hydrofluoric acid-d | 0.961 |
Highest value | HF- | hydrogen fluoride anion | 2.038 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 2.038 | 1 | 2 |
HF | Hydrogen fluoride | 0.971 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.077 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.961 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 1.012 | 1 | 2 |
1.012 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.186 | 1 | 2 |
1.186 | 1 | 3 | ||
FHF | Hydrogen difluoride | 1.162 | 1 | 2 |
1.162 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 1.014 | 2 | 3 |
H2F2 | Hydrogen fluoride dimer | 0.963 | 1 | 4 |
1.797 | 1 | 2 | ||
0.963 | 2 | 3 |