Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/cc-pVQZ
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.870 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.698 |
Highest value | COHBr | Formyl bromide | 1.934 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.820 | 1 | 2 |
CHBr | bromomethylene | 1.855 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.698 | 1 | 2 |
CH2Br | bromomethyl radical | 1.845 | 1 | 2 |
CH3Br | methyl bromide | 1.933 | 1 | 2 |
BrCN | Cyanogen bromide | 1.789 | 1 | 3 |
COHBr | Formyl bromide | 1.934 | 1 | 4 |
CH2Br2 | dibromomethane | 1.922 | 1 | 4 |
1.922 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.926 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.927 | 1 | 3 |