| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Geometry > Calculated geometry > One type of bond | |
B3LYP/aug-cc-pVQZ
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1.28 | 1.29 | 1.30 | 1.31 | 1.32 | 1.33 | 1.34 | 1.35 | 1.36 | ||||||||||||||||||||
| bond lengths (Å) | ||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.315 | 0.020 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | DCl | Hydrochloric acid-d | 1.282 |
| Highest value | NH4Cl | Ammonium chloride | 1.343 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| HCl- | hydrogen chloride anion | 1.334 | 1 | 2 |
| HCl | Hydrogen chloride | 1.282 | 1 | 2 |
| HCl+ | hydrogen chloride cation | 1.325 | 1 | 2 |
| DCl | Hydrochloric acid-d | 1.282 | 1 | 2 |
| H2Cl+ | dihydrogen monochloride cation | 1.314 | 1 | 2 |
| 1.314 | 1 | 3 | ||
| Cl2H+ | Chlorine, protonated | 1.316 | 2 | 3 |
| FClH+ | Chlorine fluoride, Cl-protonated | 1.325 | 2 | 3 |
| NH4Cl | Ammonium chloride | 1.343 | 2 | 6 |