Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/aug-cc-pVDZ
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.355 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.305 |
Highest value | HCl- | hydrogen chloride anion | 1.473 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 1.473 | 1 | 2 |
HCl | Hydrogen chloride | 1.305 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.352 | 1 | 2 |
DCl | Hydrochloric acid-d | 1.305 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.338 | 1 | 2 |
1.338 | 1 | 3 | ||
Cl2H+ | Chlorine, protonated | 1.342 | 2 | 3 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.353 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.391 | 2 | 6 |