Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/6-31G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.774 | 0.030 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | MgF+ | magnesium fluoride cation | 1.737 |
Highest value | MgF- | magnesium fluoride anion | 1.829 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
MgF- | magnesium fluoride anion | 1.829 | 1 | 2 |
MgF | Magnesium monofluoride | 1.778 | 1 | 2 |
MgF+ | magnesium fluoride cation | 1.737 | 1 | 2 |
MgF2 | Magnesium fluoride | 1.762 | 1 | 2 |
1.762 | 1 | 3 |