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 |
B3LYP/aug-cc-pVQZ
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.914 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.701 |
Highest value | C2H5Br | Ethyl bromide | 1.979 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.830 | 1 | 2 |
CHBr | bromomethylene | 1.866 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.701 | 1 | 2 |
CH2Br | bromomethyl radical | 1.856 | 1 | 2 |
CH3Br | methyl bromide | 1.957 | 1 | 2 |
BrCN | Cyanogen bromide | 1.793 | 1 | 3 |
COHBr | Formyl bromide | 1.964 | 1 | 4 |
CH2Br2 | dibromomethane | 1.944 | 1 | 4 |
1.944 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.952 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.979 | 2 | 3 |
COBr2 | Carbonic dibromide | 1.937 | 1 | 3 |
1.937 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.956 | 1 | 3 |
CHClBr2 | Methane, dibromochloro- | 1.949 | 1 | 4 |
1.949 | 1 | 5 | ||
CHFClBr | fluorochlorobromomethane | 1.954 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.957 | 1 | 3 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.885 | 1 | 3 |
1.885 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.949 | 1 | 2 |
CBrClF2 | Methane, bromochlorodifluoro- | 1.955 | 1 | 2 |