Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/CEP-31G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.97 | 1.97 | 1.97 | 1.97 | 1.97 | 1.97 | 1.97 | 1.97 | 1.97 | 1.97 | 1.98 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.972 | 0.002 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF2 | Calcium difluoride | 1.971 |
Highest value | CaF | Calcium monofluoride | 1.975 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 1.975 | 1 | 2 |
CaF2 | Calcium difluoride | 1.971 | 1 | 2 |
1.971 | 1 | 3 |