Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/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 |
---|---|
1.922 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.709 |
Highest value | C2H5Br | Ethyl bromide | 1.977 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.848 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.709 | 1 | 2 |
CH2Br | bromomethyl radical | 1.863 | 1 | 2 |
CH3Br | methyl bromide | 1.950 | 1 | 2 |
BrCN | Cyanogen bromide | 1.792 | 1 | 3 |
CBr2 | dibromomethylene | 1.913 | 1 | 2 |
1.913 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.792 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.874 | 1 | 3 |
1.874 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.945 | 1 | 4 |
1.945 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.952 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.961 | 1 | 3 |
C2H3Br | vinyl bromide | 1.907 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.977 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.890 | 1 | 2 |
1.890 | 1 | 3 | ||
1.890 | 1 | 4 | ||
CHBr3 | bromoform | 1.949 | 1 | 3 |
1.949 | 1 | 4 | ||
1.949 | 1 | 5 | ||
CHBrCl2 | Methane, bromodichloro- | 1.955 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.954 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.957 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.947 | 1 | 4 |
1.947 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.886 | 1 | 3 |
1.886 | 2 | 4 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.974 | 1 | 3 |
1.974 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.969 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.944 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.950 | 1 | 3 |
1.950 | 1 | 4 | ||
1.950 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.953 | 1 | 4 |
1.953 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.957 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.951 | 1 | 2 |
1.951 | 1 | 3 | ||
1.951 | 1 | 4 | ||
1.951 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.956 | 1 | 3 |
1.956 | 1 | 4 | ||
1.956 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.961 | 1 | 4 |
1.961 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.887 | 1 | 3 |
1.887 | 1 | 4 | ||
1.887 | 2 | 5 | ||
1.887 | 2 | 6 | ||
C6H5Br | bromobenzene | 1.908 | 1 | 2 |