Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B3LYP/6-31G(2df,p)
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 | 1.90 | 2.00 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.221 | 0.404 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HF | Hydrogen fluoride | 0.919 |
Highest value | H2F2 | Hydrogen fluoride dimer | 1.999 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HF- | hydrogen fluoride anion | 1.699 | 1 | 2 |
HF | Hydrogen fluoride | 0.919 | 1 | 2 |
HF+ | hydrogen fluoride cation | 1.013 | 1 | 2 |
DF | Hydrofluoric acid-d | 0.919 | 1 | 2 |
H2F+ | dihydrogen fluoride cation | 0.966 | 1 | 2 |
0.966 | 1 | 3 | ||
FHF- | Hydrogen difluoride anion | 1.143 | 1 | 2 |
1.143 | 1 | 3 | ||
ClFH+ | Chlorine fluoride, F-protonated | 0.963 | 2 | 3 |
H2F2 | Hydrogen fluoride dimer | 1.999 | 1 | 4 |
0.926 | 1 | 2 | ||
1.999 | 2 | 3 |