Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3PW91/aug-cc-pVTZ
30 | ||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.907 | 0.054 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.695 |
Highest value | C2H5Br | Ethyl bromide | 1.961 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.822 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.695 | 1 | 2 |
CH2Br | bromomethyl radical | 1.846 | 1 | 2 |
CH3Br | methyl bromide | 1.941 | 1 | 2 |
BrCN | Cyanogen bromide | 1.784 | 1 | 3 |
CBr2 | dibromomethylene | 1.887 | 1 | 2 |
1.887 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.786 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.855 | 1 | 3 |
1.855 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.931 | 1 | 4 |
1.931 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.938 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.943 | 1 | 3 |
C2H3Br | vinyl bromide | 1.890 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.961 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.871 | 1 | 2 |
1.871 | 1 | 3 | ||
1.871 | 1 | 4 | ||
CHBr3 | bromoform | 1.933 | 1 | 3 |
1.933 | 1 | 4 | ||
1.933 | 1 | 5 | ||
CHBrCl2 | Methane, bromodichloro- | 1.940 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.941 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.946 | 1 | 3 |
CHBr2F | dibromofluoromethane | 1.936 | 1 | 4 |
1.936 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.872 | 1 | 3 |
1.872 | 2 | 4 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.959 | 1 | 3 |
1.959 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.955 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 1.938 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.942 | 1 | 3 |
1.942 | 1 | 4 | ||
1.942 | 1 | 5 | ||
CBr2ClF | dibromochlorofluoromethane | 1.944 | 1 | 4 |
1.944 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.947 | 1 | 2 |
CBr3Cl | tribromochloromethane | 1.945 | 1 | 3 |
1.945 | 1 | 4 | ||
1.945 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.948 | 1 | 4 |
1.948 | 1 | 5 | ||
C2Br4 | tetrabromoethene | 1.877 | 1 | 3 |
1.877 | 1 | 4 | ||
1.877 | 2 | 5 | ||
1.877 | 2 | 6 |