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/6-31G
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.949 | 0.048 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.793 |
Highest value | CH3CHBrCH3 | i-propyl bromide | 2.032 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.958 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.793 | 1 | 2 |
CH2Br | bromomethyl radical | 1.915 | 1 | 2 |
CH3Br | methyl bromide | 1.996 | 1 | 2 |
COHBr | Formyl bromide | 1.968 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.905 | 1 | 3 |
1.905 | 1 | 4 | ||
COBr2 | Carbonic dibromide | 1.943 | 1 | 3 |
1.943 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.906 | 1 | 2 |
1.906 | 1 | 3 | ||
1.906 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.954 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.956 | 1 | 4 |
1.956 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.952 | 1 | 3 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 2.008 | 1 | 3 |
2.008 | 2 | 4 | ||
CH3CHBrCH3 | i-propyl bromide | 2.032 | 1 | 2 |
CH3CH2CH2Br | n-propyl bromide | 2.012 | 1 | 4 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.941 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.964 | 1 | 2 |
1.964 | 1 | 3 | ||
1.964 | 1 | 4 | ||
1.964 | 1 | 5 |