Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/daug-cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.00 | 1.50 | 2.00 | 2.50 | 3.00 | 3.50 | 4.00 | 4.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.927 | 1.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.283 |
Highest value | HCl- | hydrogen chloride anion | 3.770 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 3.770 | 1 | 2 |
HCl | Hydrogen chloride | 1.283 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.327 | 1 | 2 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.329 | 2 | 3 |