Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/6-311+G(3df,2p)
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.900 | 0.046 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrCN | Cyanogen bromide | 1.778 |
Highest value | C2H5Br | Ethyl bromide | 1.949 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.813 | 1 | 2 |
CH2Br | bromomethyl radical | 1.835 | 1 | 2 |
CH3Br | methyl bromide | 1.931 | 1 | 2 |
BrCN | Cyanogen bromide | 1.778 | 1 | 3 |
CBr2 | dibromomethylene | 1.876 | 1 | 2 |
1.876 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.780 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.845 | 1 | 3 |
1.845 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.921 | 1 | 4 |
1.921 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.928 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.949 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.861 | 1 | 2 |
1.861 | 1 | 3 | ||
1.861 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.932 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.931 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.933 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.925 | 1 | 4 |
1.925 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.864 | 1 | 3 |
1.864 | 2 | 4 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.948 | 1 | 3 |
1.948 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.938 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.925 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.934 | 1 | 4 |
1.934 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.937 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.931 | 1 | 2 |
1.931 | 1 | 3 | ||
1.931 | 1 | 4 | ||
1.931 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.935 | 1 | 3 |
1.935 | 1 | 4 | ||
1.935 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.939 | 1 | 4 |
1.939 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.867 | 1 | 3 |
1.867 | 1 | 4 | ||
1.867 | 2 | 5 | ||
1.867 | 2 | 6 |