Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.27 | 1.27 | 1.28 | 1.28 | 1.29 | 1.29 | 1.30 | 1.30 | 1.31 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.284 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | DCl | Hydrochloric acid-d | 1.266 |
Highest value | FClH+ | Chlorine fluoride, Cl-protonated | 1.299 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl- | hydrogen chloride anion | 1.279 | 1 | 2 |
HCl | Hydrogen chloride | 1.266 | 1 | 2 |
DCl | Hydrochloric acid-d | 1.266 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.294 | 1 | 2 |
1.294 | 1 | 3 | ||
Cl2H+ | Chlorine, protonated | 1.293 | 2 | 3 |
FClH+ | Chlorine fluoride, Cl-protonated | 1.299 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.285 | 2 | 6 |