Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/6-31G(2df,p)
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.467 | 0.422 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.278 |
Highest value | HCl- | hydrogen chloride anion | 2.582 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 2.582 | 1 | 2 |
HCl | Hydrogen chloride | 1.278 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.317 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
Cl2H+ | Chlorine, protonated | 1.309 | 2 | 3 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.315 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.320 | 2 | 6 |