Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/6-31G**
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
0.90 | 1.00 | 1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.080 | 0.224 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | DF | Hydrofluoric acid-d | 0.922 |
Highest value | HF- | hydrogen fluoride anion | 1.670 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.670 | 1 | 2 |
HF | Hydrogen fluoride | 0.922 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.013 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.922 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 0.966 | 1 | 2 |
0.966 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.146 | 1 | 2 |
1.146 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 0.966 | 2 | 3 |