Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/3-21G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.755 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.641 |
Highest value | ClFH+ | Chlorine fluoride, F-protonated | 1.809 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.720 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.641 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.809 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.702 | 1 | 2 |
FClO | chlorosyl fluoride | 1.773 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.724 | 1 | 2 |
1.793 | 1 | 3 | ||
1.793 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.786 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.739 | 1 | 3 |
1.790 | 1 | 4 | ||
1.790 | 1 | 5 |