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 |
QCISD(TQ)/6-31G*
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.28 | 1.29 | 1.29 | 1.30 | 1.30 | 1.31 | 1.31 | 1.32 | 1.32 | 1.33 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.309 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCl | Hydrogen chloride | 1.287 |
Highest value | NH4Cl | Ammonium chloride | 1.321 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCl | Hydrogen chloride | 1.287 | 1 | 2 |
HCl+ | hydrogen chloride cation | 1.317 | 1 | 2 |
H2Cl+ | dihydrogen monochloride cation | 1.307 | 1 | 2 |
1.307 | 1 | 3 | ||
FClH+ | Chlorine fluoride, Cl-protonated | 1.315 | 2 | 3 |
NH4Cl | Ammonium chloride | 1.321 | 2 | 6 |