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)/6-311G*
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 | 3.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.473 | 0.452 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.292 |
Highest value | HCl- | hydrogen chloride anion | 2.752 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 2.752 | 1 | 2 |
HCl | Hydrogen chloride | 1.292 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.324 | 1 | 2 |
DCl | Hydrochloric acid-d | 1.292 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.313 | 1 | 2 |
1.313 | 1 | 3 | ||
Cl2H+ | Chlorine, protonated | 1.315 | 2 | 3 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.321 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.332 | 2 | 6 |