Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/6-31G(2df,p)
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||||||||
1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.870 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.678 |
Highest value | C2H5Br | Ethyl bromide | 1.912 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.796 | 1 | 2 |
CHBr | bromomethylene | 1.827 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.678 | 1 | 2 |
CH2Br | bromomethyl radical | 1.807 | 1 | 2 |
CH3Br | methyl bromide | 1.898 | 1 | 2 |
BrCN | Cyanogen bromide | 1.747 | 1 | 3 |
CBr2 | dibromomethylene | 1.860 | 1 | 2 |
1.860 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.743 | 2 | 3 |
COHBr | Formyl bromide | 1.899 | 1 | 4 |
CH2Br2 | dibromomethane | 1.892 | 1 | 4 |
1.892 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.893 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.906 | 1 | 3 |
C2H3Br | vinyl bromide | 1.845 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.912 | 2 | 3 |
COBr2 | Carbonic dibromide | 1.874 | 1 | 3 |
1.874 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.893 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.898 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.908 | 1 | 3 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.829 | 1 | 3 |
1.829 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.896 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.897 | 1 | 3 |
1.897 | 1 | 4 | ||
1.897 | 1 | 5 | ||
CBr4 | Carbon tetrabromide | 1.897 | 1 | 2 |
1.897 | 1 | 3 | ||
1.897 | 1 | 4 | ||
1.897 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.898 | 1 | 3 |
1.898 | 1 | 4 | ||
1.898 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.899 | 1 | 4 |
1.899 | 1 | 5 | ||
CH3CBr3 | 1,1,1-tribromoethane | 1.904 | 1 | 3 |
1.904 | 1 | 4 | ||
1.904 | 1 | 5 |