Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/6-31G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.77 | 1.77 | 1.78 | 1.78 | 1.79 | 1.79 | 1.80 | 1.80 | 1.81 | 1.81 | 1.82 | 1.82 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.782 | 0.019 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | GaF3 | Gallium trifluoride | 1.771 |
Highest value | GaF | Gallium monofluoride | 1.820 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
GaF | Gallium monofluoride | 1.820 | 1 | 2 |
GaF+ | Gallium monofluoride cation | 1.778 | 1 | 2 |
GaF3 | Gallium trifluoride | 1.771 | 1 | 2 |
1.771 | 1 | 3 | ||
1.771 | 1 | 4 |