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=FULLultrafine/6-311G*
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.729 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClF+ | clorine monofluoride cation | 1.573 |
Highest value | ClFH+ | Chlorine fluoride, F-protonated | 1.816 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClF | Chlorine monofluoride | 1.677 | 1 | 2 |
ClF+ | clorine monofluoride cation | 1.573 | 1 | 2 |
ClFH+ | Chlorine fluoride, F-protonated | 1.816 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.628 | 1 | 2 |
FClO | chlorosyl fluoride | 1.793 | 1 | 2 |
ClF3 | Chlorine trifluoride | 1.659 | 1 | 2 |
1.757 | 1 | 3 | ||
1.757 | 1 | 4 | ||
ClO2F | Chloryl fluoride | 1.806 | 1 | 2 |
ClOF3 | Chlorine trifluoride oxide | 1.708 | 1 | 3 |
1.786 | 1 | 4 | ||
1.786 | 1 | 5 |