Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/cc-pVTZ-PP
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | 1.98 | 2.00 | 2.02 | 2.04 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.952 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrCN | Cyanogen bromide | 1.814 |
Highest value | CH2BrCH2Br | Ethane, 1,2-dibromo- | 2.015 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.857 | 1 | 2 |
CH2Br | bromomethyl radical | 1.877 | 1 | 2 |
CH3Br | methyl bromide | 1.987 | 1 | 2 |
BrCN | Cyanogen bromide | 1.814 | 1 | 3 |
CHBr2 | dibromomethyl radical | 1.894 | 1 | 3 |
1.894 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.973 | 1 | 4 |
1.973 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.983 | 1 | 2 |
CH2BrI | bromoiodomethane | 1.970 | 1 | 2 |
C2H5Br | Ethyl bromide | 2.012 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.920 | 1 | 2 |
1.920 | 1 | 3 | ||
1.920 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.988 | 1 | 3 |
CHBrF2 | Methane, bromodifluoro- | 1.993 | 1 | 3 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 2.015 | 1 | 3 |
2.015 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.982 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.991 | 1 | 4 |
1.991 | 1 | 5 | ||
CBr4 | Carbon tetrabromide | 1.984 | 1 | 2 |
1.984 | 1 | 3 | ||
1.984 | 1 | 4 | ||
1.984 | 1 | 5 | ||
CFClBrI | fluorochlorobromoiodomethane | 1.992 | 1 | 4 |
C2Br4 | tetrabromoethene | 1.916 | 1 | 3 |
1.916 | 1 | 4 | ||
1.916 | 2 | 5 | ||
1.916 | 2 | 6 |