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(2df,p)
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.96 | 1.96 | 1.97 | 1.97 | 1.98 | 1.98 | 1.99 | 1.99 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.980 | 0.013 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF | Calcium monofluoride | 1.962 |
Highest value | CaF2 | Calcium difluoride | 1.989 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 1.962 | 1 | 2 |
CaF2 | Calcium difluoride | 1.989 | 1 | 2 |
1.989 | 1 | 3 |