Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/6-31G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
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1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | 2.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.350 | 0.244 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2+ | chlorine diatomic cation | 2.156 |
Highest value | Cl2- | chlorine diatomic anion | 2.768 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Cl2- | chlorine diatomic anion | 2.768 | 1 | 2 |
Cl2 | Chlorine diatomic | 2.211 | 1 | 2 |
Cl2+ | chlorine diatomic cation | 2.156 | 1 | 2 |
Cl2H+ | Chlorine, protonated | 2.265 | 1 | 2 |