Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-31+G**
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
2.09 | 2.09 | 2.09 | 2.09 | 2.09 | 2.09 | 2.09 | 2.09 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.088 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CaF | Calcium monofluoride | 2.087 |
Highest value | CaF2 | Calcium difluoride | 2.089 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CaF | Calcium monofluoride | 2.087 | 1 | 2 |
CaF2 | Calcium difluoride | 2.089 | 1 | 2 |
2.089 | 1 | 3 |