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/SDD
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.764 | 0.029 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | AsF3H+ | Arsenic trifluoride, protonated | 1.724 |
Highest value | AsF | Arsenic monofluoride | 1.819 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
AsF | Arsenic monofluoride | 1.819 | 1 | 2 |
AsF3 | Arsenic trifluoride | 1.788 | 1 | 2 |
1.788 | 1 | 3 | ||
1.788 | 1 | 4 | ||
AsF3H+ | Arsenic trifluoride, protonated | 1.724 | 1 | 3 |
1.724 | 1 | 4 | ||
1.724 | 1 | 5 | ||
AsF5 | Arsenic pentafluoride | 1.757 | 1 | 2 |
1.757 | 1 | 3 | ||
1.757 | 1 | 4 | ||
1.771 | 1 | 5 | ||
1.771 | 1 | 6 |