Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/TZVP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.303 | 0.225 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | Cl2 | Chlorine diatomic | 2.051 |
Highest value | Cl2- | chlorine diatomic anion | 2.654 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
Cl2- | chlorine diatomic anion | 2.654 | 1 | 2 |
Cl2 | Chlorine diatomic | 2.051 | 1 | 2 |
Cl2H+ | Chlorine, protonated | 2.064 | 1 | 2 |
Cl3- | trichloride anion | 2.374 | 1 | 2 |
2.374 | 1 | 3 |