Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/daug-cc-pVTZ
9 | |||||||||||||||||||||||||
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0 | |||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.916 | 0.079 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.703 |
Highest value | C2H5Br | Ethyl bromide | 1.977 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH2Cl | chloromethyl radical | 1.703 | 1 | 2 |
CH2Br | bromomethyl radical | 1.854 | 1 | 2 |
CH3Br | methyl bromide | 1.955 | 1 | 2 |
BrCN | Cyanogen bromide | 1.793 | 1 | 3 |
CH2Br2 | dibromomethane | 1.945 | 1 | 4 |
1.945 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.953 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.977 | 2 | 3 |
CHBrCl2 | Methane, bromodichloro- | 1.958 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.959 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.964 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.952 | 1 | 4 |
1.952 | 1 | 5 |