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 |
LSDA/6-31+G**
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.894 | 0.055 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.687 |
Highest value | C2H5Br | Ethyl bromide | 1.943 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.809 | 1 | 2 |
CHBr | bromomethylene | 1.845 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.687 | 1 | 2 |
CH2Br | bromomethyl radical | 1.827 | 1 | 2 |
CH3Br | methyl bromide | 1.924 | 1 | 2 |
BrCN | Cyanogen bromide | 1.757 | 1 | 3 |
CBr2 | dibromomethylene | 1.882 | 1 | 2 |
1.882 | 1 | 3 | ||
HCCBr | bromoacetylene | 1.762 | 2 | 3 |
COHBr | Formyl bromide | 1.925 | 1 | 4 |
CH2Br2 | dibromomethane | 1.915 | 1 | 4 |
1.915 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.923 | 1 | 2 |
CH2BrF | Methane, bromofluoro- | 1.924 | 1 | 3 |
C2H3Br | vinyl bromide | 1.868 | 1 | 3 |
C2H5Br | Ethyl bromide | 1.943 | 2 | 3 |
COBr2 | Carbonic dibromide | 1.893 | 1 | 3 |
1.893 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.926 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.921 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.922 | 1 | 3 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.850 | 1 | 3 |
1.850 | 2 | 4 | ||
CH2BrCH2Br | Ethane, 1,2-dibromo- | 1.935 | 1 | 3 |
1.935 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.909 | 1 | 2 |
CFBr3 | fluorotribromomethane | 1.916 | 1 | 3 |
1.916 | 1 | 4 | ||
1.916 | 1 | 5 | ||
CBr4 | Carbon tetrabromide | 1.916 | 1 | 2 |
1.916 | 1 | 3 | ||
1.916 | 1 | 4 | ||
1.916 | 1 | 5 | ||
CBr3Cl | tribromochloromethane | 1.922 | 1 | 3 |
1.922 | 1 | 4 | ||
1.922 | 1 | 5 | ||
CBr2Cl2 | dibromodichloromethane | 1.927 | 1 | 4 |
1.927 | 1 | 5 | ||
CH3CBr3 | 1,1,1-tribromoethane | 1.928 | 1 | 3 |
1.928 | 1 | 4 | ||
1.928 | 1 | 5 |