Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B97D3/STO-3G
18 | ||||||||||||||||||||||||||||
16 | ||||||||||||||||||||||||||||
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.947 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.794 |
Highest value | CF3Br | Bromotrifluoromethane | 2.053 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.916 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.794 | 1 | 2 |
CH2Br | bromomethyl radical | 1.870 | 1 | 2 |
CH3Br | methyl bromide | 1.943 | 1 | 2 |
BrCN | Cyanogen bromide | 1.822 | 1 | 3 |
CBr2 | dibromomethylene | 1.977 | 1 | 2 |
1.977 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.817 | 2 | 3 |
CHBr2 | dibromomethyl radical | 1.898 | 1 | 3 |
1.898 | 1 | 4 | ||
CH2Br2 | dibromomethane | 1.955 | 1 | 4 |
1.955 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.934 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.997 | 1 | 3 |
CH2BrI | bromoiodomethane | 1.946 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.958 | 2 | 3 |
CBr3 | tribromomethyl radical | 1.929 | 1 | 2 |
1.929 | 1 | 3 | ||
1.929 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.935 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.974 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 2.036 | 1 | 3 |
CHBr2F | dibromofluoromethane | 2.001 | 1 | 4 |
2.001 | 1 | 5 | ||
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.891 | 1 | 3 |
1.891 | 2 | 4 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.957 | 1 | 3 |
1.957 | 2 | 4 | ||
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1.954 | 1 | 3 |
CF3Br | Bromotrifluoromethane | 2.053 | 1 | 2 |
CBr2ClF | dibromochlorofluoromethane | 1.992 | 1 | 4 |
1.992 | 1 | 5 | ||
CBrCl2F | bromodichlorofluoromethane | 1.970 | 1 | 2 |
CBr4 | Carbon tetrabromide | 1.997 | 1 | 2 |
1.997 | 1 | 3 | ||
1.997 | 1 | 4 | ||
1.997 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.978 | 1 | 3 |
1.978 | 1 | 4 | ||
1.978 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.959 | 1 | 4 |
1.959 | 1 | 5 | ||
CFClBrI | fluorochlorobromoiodomethane | 1.989 | 1 | 4 |
C2Br4 | tetrabromoethene | 1.913 | 1 | 3 |
1.913 | 1 | 4 | ||
1.913 | 2 | 5 | ||
1.913 | 2 | 6 |