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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 | |
M06-2X/aug-cc-pVTZ
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| 1.27 | 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 |
|---|---|
| 1.316 | 0.017 |
| Species | Name | Bond Length (Å) | |
|---|---|---|---|
| Lowest value | HCl | Hydrogen chloride | 1.279 |
| Highest value | NH4Cl | Ammonium chloride | 1.345 |
| Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
|---|---|---|---|---|
| HCl- | hydrogen chloride anion | 1.324 | 1 | 2 |
| HCl | Hydrogen chloride | 1.279 | 1 | 2 |
| HCl+ | hydrogen chloride cation | 1.321 | 1 | 2 |
| H2Cl+ | dihydrogen monochloride cation | 1.312 | 1 | 2 |
| 1.312 | 1 | 3 | ||
| Cl2H+ | Chlorine, protonated | 1.314 | 2 | 3 |
| FClH+ | Chlorine fluoride, Cl-protonated | 1.322 | 2 | 3 |
| NH4Cl | Ammonium chloride | 1.345 | 2 | 6 |