Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/STO-3G
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.902 | 0.083 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.716 |
Highest value | ClO2F | Chloryl fluoride | 2.028 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.758 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.716 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.819 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.779 | 1 | 2 |
FClO | chlorosyl fluoride | 1.939 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.920 | 1 | 2 |
1.894 | 1 | 3 | ||
1.894 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 2.028 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.996 | 1 | 3 |
1.948 | 1 | 4 | ||
1.948 | 1 | 5 | ||
ClF5 | chlorinepentafluoride | 1.982 | 1 | 2 |
1.927 | 1 | 3 | ||
1.927 | 1 | 4 | ||
1.927 | 1 | 5 | ||
1.927 | 1 | 6 |