Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/cc-pVQZ
8 | |||||||||||||||||||||||||
7 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
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 |
---|---|
1.867 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2Cl | chloromethyl radical | 1.688 |
Highest value | C2H5Br | Ethyl bromide | 1.932 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CBr | Carbon monobromide | 1.799 | 1 | 2 |
CHBr | bromomethylene | 1.831 | 1 | 2 |
CH2Cl | chloromethyl radical | 1.688 | 1 | 2 |
CH2Br | bromomethyl radical | 1.830 | 1 | 2 |
CH3Br | methyl bromide | 1.920 | 1 | 2 |
BrCN | Cyanogen bromide | 1.774 | 1 | 3 |
CH2Br2 | dibromomethane | 1.910 | 1 | 4 |
1.910 | 1 | 5 | ||
CH2BrCl | Methane, bromochloro- | 1.915 | 1 | 2 |
C2H5Br | Ethyl bromide | 1.932 | 2 | 3 |
CHBrCl2 | Methane, bromodichloro- | 1.916 | 1 | 3 |
CHFClBr | fluorochlorobromomethane | 1.914 | 1 | 2 |
CHBrF2 | Methane, bromodifluoro- | 1.916 | 1 | 3 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 1.854 | 1 | 3 |
1.854 | 2 | 4 | ||
CF3Br | Bromotrifluoromethane | 1.910 | 1 | 2 |