| |
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 | |
B1B95/Def2TZVPP
| 7 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||
| 6 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 5 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 4 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 3 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 2 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 1 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
||||||||||||||
| 0 | |
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|||||||||||||||
| 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||
| bond lengths (Å) | |||||||||||||||||||||||||||||||||||||
| Average bond length | Standard deviation |
|---|---|
| 1.417 | 0.286 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCl | Hydrogen chloride | 1.275 |
| Highest value | HCl- | hydrogen chloride anion | 2.173 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| HCl- | hydrogen chloride anion | 2.173 | 1 | 2 |
| HCl | Hydrogen chloride | 1.275 | 1 | 2 |
| HCl+ | hydrogen chloride cation | 1.318 | 1 | 2 |
| H2Cl+ | dihydrogen monochloride cation | 1.306 | 1 | 2 |
| 1.306 | 1 | 3 | ||
| Cl2H+ | Chlorine, protonated | 1.309 | 2 | 3 |
| FClH+ | Chlorine fluoride, Cl-protonated | 1.317 | 2 | 3 |
| NH4Cl | Ammonium chloride | 1.328 | 2 | 6 |