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=FULL/cc-pVTZ
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.892 | 0.054 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.698 |
Highest value | CBr4 | Carbon tetrabromide | 1.937 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.816 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.698 | 1 | 2 |
CH2Br | bromomethyl radical | 1.841 | 1 | 2 |
CH3Br | methyl bromide | 1.934 | 1 | 2 |
BrCN | Cyanogen bromide | 1.786 | 1 | 3 |
CBr2 | dibromomethylene | 1.887 | 1 | 2 |
1.887 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.789 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.849 | 1 | 3 |
1.849 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.925 | 1 | 4 |
1.925 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.929 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.932 | 1 | 3 |
CBr3 | tribromomethyl radical | 1.864 | 1 | 2 |
1.864 | 1 | 3 | ||
1.864 | 1 | 4 | ||
CHFClBr | fluorochlorobromomethane | 1.930 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.931 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.926 | 1 | 4 |
1.926 | 1 | 5 | ||
CF3Br | Bromotrifluoromethane | 1.924 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.932 | 1 | 3 |
1.932 | 1 | 4 | ||
1.932 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.934 | 1 | 4 |
1.934 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.935 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.937 | 1 | 2 |
1.937 | 1 | 3 | ||
1.937 | 1 | 4 | ||
1.937 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.872 | 1 | 3 |
1.872 | 1 | 4 | ||
1.872 | 2 | 5 | ||
1.872 | 2 | 6 |