Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/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 |
---|---|
1.933 | 0.049 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.711 |
Highest value | CH3CHBrCH3 | i-propyl bromide | 1.997 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.858 | 1 | 2 |
CHBr | bromomethylene | 1.893 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.711 | 1 | 2 |
CH2Br | bromomethyl radical | 1.877 | 1 | 2 |
CH3Br | methyl bromide | 1.965 | 1 | 2 |
BrCN | Cyanogen bromide | 1.805 | 1 | 3 |
CBr2 | dibromomethylene | 1.921 | 1 | 2 |
1.921 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.805 | 2 | 3 |
COHBr | Formyl bromide | 1.968 | 1 | 4 |
CHBr2 | dibromomethyl radical | 1.882 | 1 | 3 |
1.882 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.951 | 1 | 4 |
1.951 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.959 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.962 | 1 | 3 |
C2H3Br | vinyl bromide | 1.913 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.980 | 2 | 3 |
COBr2 | Carbonic dibromide | 1.941 | 1 | 3 |
1.941 | 1 | 4 | ||
CBr3 | tribromomethyl radical | 1.896 | 1 | 2 |
1.896 | 1 | 3 | ||
1.896 | 1 | 4 | ||
CHBr3 | bromoform | 1.950 | 1 | 3 |
1.950 | 1 | 4 | ||
1.950 | 1 | 5 | ||
CHBrCl2 | Methane, bromodichloro- | 1.961 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.955 | 1 | 4 |
1.955 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.957 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.956 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.950 | 1 | 4 |
1.950 | 1 | 5 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.977 | 1 | 3 |
1.977 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.973 | 1 | 3 |
CH3CHBrCH3 | i-propyl bromide | 1.997 | 1 | 2 |
CH3CH2CH2Br | n-propyl bromide | 1.978 | 1 | 4 |
CBrCl3 | Methane, bromotrichloro- | 1.972 | 1 | 2 |
CF3Br | Bromotrifluoromethane | 1.945 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.953 | 1 | 3 |
1.953 | 1 | 4 | ||
1.953 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.957 | 1 | 4 |
1.957 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.960 | 1 | 2 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.954 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.956 | 1 | 2 |
1.956 | 1 | 3 | ||
1.956 | 1 | 4 | ||
1.956 | 1 | 5 | ||
CH3CBr3 | 1,1,1-tribromoethane | 1.966 | 1 | 3 |
1.966 | 1 | 4 | ||
1.966 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.896 | 1 | 3 |
1.896 | 1 | 4 | ||
1.896 | 2 | 5 | ||
1.896 | 2 | 6 |