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 |
BLYP/6-31G*
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.699 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | LiF | lithium fluoride | 1.559 |
Highest value | Li2F2 | Lithium fluoride dimer | 1.729 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
LiF- | lithium fluoride anion | 1.719 | 1 | 2 |
LiF | lithium fluoride | 1.559 | 1 | 2 |
LiF+ | lithium fluoride cation | 1.694 | 1 | 2 |
Li2F2 | Lithium fluoride dimer | 1.729 | 1 | 3 |
1.729 | 2 | 3 | ||
1.729 | 2 | 4 | ||
1.729 | 1 | 4 |