Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBE1PBE/STO-3G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.832 | 0.077 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.678 |
Highest value | ClO2F | Chloryl fluoride | 1.949 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.727 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.678 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.780 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.755 | 1 | 2 |
FClO | chlorosyl fluoride | 1.867 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.862 | 1 | 2 |
1.846 | 1 | 3 | ||
1.846 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.949 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.910 | 1 | 3 |
1.882 | 1 | 4 | ||
1.882 | 1 | 5 |