Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/6-31G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
2.14 | 2.14 | 2.14 | 2.14 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | 2.15 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.145 | 0.002 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF2 | Calcium difluoride | 2.144 |
Highest value | CaF | Calcium monofluoride | 2.147 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 2.147 | 1 | 2 |
CaF2 | Calcium difluoride | 2.144 | 1 | 2 |
2.144 | 1 | 3 |