Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/aug-cc-pCVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.536 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | ClO2F | Chloryl fluoride | 1.419 |
Highest value | HOCl | hypochlorous acid | 1.679 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
ClO | Monochlorine monoxide | 1.562 | 1 | 2 |
HOCl | hypochlorous acid | 1.679 | 1 | 3 |
FClO | chlorosyl fluoride | 1.477 | 2 | 3 |
ClOF | Chlorine hypofluorite | 1.660 | 1 | 2 |
ClO2F | Chloryl fluoride | 1.419 | 1 | 3 |
1.419 | 1 | 4 |