Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/aug-cc-pVTZ
6 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.890 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.720 |
Highest value | CH3Br | methyl bromide | 1.943 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.841 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.720 | 1 | 2 |
CH2Br | bromomethyl radical | 1.868 | 1 | 2 |
CH3Br | methyl bromide | 1.943 | 1 | 2 |
COHBr | Formyl bromide | 1.932 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.870 | 1 | 3 |
1.870 | 1 | 4 | ||
COBr2 | Carbonic dibromide | 1.912 | 1 | 3 |
1.912 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.876 | 1 | 2 |
1.876 | 1 | 3 | ||
1.876 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.928 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.926 | 1 | 4 |
1.926 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.932 | 1 | 3 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.928 | 1 | 2 |