Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pVQZ
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
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 |
---|---|
1.896 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.711 |
Highest value | C2H5Br | Ethyl bromide | 1.957 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.836 | 1 | 2 |
CHBr | bromomethylene | 1.860 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.711 | 1 | 2 |
CH2Br | bromomethyl radical | 1.861 | 1 | 2 |
CH3Br | methyl bromide | 1.940 | 1 | 2 |
BrCN | Cyanogen bromide | 1.790 | 1 | 3 |
COHBr | Formyl bromide | 1.930 | 1 | 4 |
CH2Br2 | dibromomethane | 1.924 | 1 | 4 |
1.924 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.929 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.957 | 2 | 3 |
COBr2 | Carbonic dibromide | 1.910 | 1 | 3 |
1.910 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.927 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.925 | 1 | 4 |
1.925 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.927 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.931 | 1 | 3 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.874 | 1 | 3 |
1.874 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.922 | 1 | 2 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.927 | 1 | 2 |