Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.859 | 0.104 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.700 |
Highest value | ClOF3 | Chlorine trifluoride oxide | 2.019 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.730 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.700 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.784 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.765 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.906 | 1 | 2 |
1.876 | 1 | 3 | ||
1.876 | 1 | 4 | ||
ClOF3 | Chlorine trifluoride oxide | 2.019 | 1 | 3 |
1.965 | 1 | 4 | ||
1.965 | 1 | 5 |