Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/6-311+G(3df,2p)
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0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.887 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.695 |
Highest value | CBrCl2F | bromodichlorofluoromethane | 1.946 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.821 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.695 | 1 | 2 |
CH2Br | bromomethyl radical | 1.850 | 1 | 2 |
CH3Br | methyl bromide | 1.944 | 1 | 2 |
BrCN | Cyanogen bromide | 1.797 | 1 | 3 |
CBr2 | dibromomethylene | 1.894 | 1 | 2 |
1.894 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.798 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.861 | 1 | 3 |
1.861 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.935 | 1 | 4 |
1.935 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.939 | 1 | 2 |
CBr3 | tribromomethyl radical | 1.877 | 1 | 2 |
1.877 | 1 | 3 | ||
1.877 | 1 | 4 | ||
CHBrF2 | Methane, bromodifluoro- | 1.936 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.935 | 1 | 4 |
1.935 | 1 | 5 | ||
CF3Br | Bromotrifluoromethane | 1.930 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.944 | 1 | 4 |
1.944 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.946 | 1 | 2 |
C2Br4 | tetrabromoethene | 1.883 | 1 | 3 |
1.883 | 1 | 4 | ||
1.883 | 2 | 5 | ||
1.883 | 2 | 6 |