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**
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1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.911 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.721 |
Highest value | CH3CHBrCH3 | i-propyl bromide | 1.984 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.853 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.721 | 1 | 2 |
CH2Br | bromomethyl radical | 1.874 | 1 | 2 |
CH3Br | methyl bromide | 1.947 | 1 | 2 |
COHBr | Formyl bromide | 1.932 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.874 | 1 | 3 |
1.874 | 1 | 4 | ||
COBr2 | Carbonic dibromide | 1.910 | 1 | 3 |
1.910 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.879 | 1 | 2 |
1.879 | 1 | 3 | ||
1.879 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.932 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.929 | 1 | 4 |
1.929 | 1 | 5 | ||
CHBrF2 | Methane, bromodifluoro- | 1.931 | 1 | 3 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.959 | 1 | 3 |
1.959 | 2 | 4 | ||
CH3CHBrCH3 | i-propyl bromide | 1.984 | 1 | 2 |
CH3CH2CH2Br | n-propyl bromide | 1.963 | 1 | 4 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.925 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.932 | 1 | 2 |
1.932 | 1 | 3 | ||
1.932 | 1 | 4 | ||
1.932 | 1 | 5 |