Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31+G**
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.754 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHCl2 | dichloromethyl radical | 1.702 |
Highest value | CCl2- | dichloromethylene anion | 1.874 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl+ | Methyl chloride cation | 1.766 | 1 | 2 |
CCl2- | dichloromethylene anion | 1.874 | 1 | 2 |
1.874 | 1 | 3 | ||
ClCO | carbonyl monochloride | 1.804 | 1 | 2 |
CHCl2 | dichloromethyl radical | 1.702 | 1 | 3 |
1.702 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.703 | 1 | 4 |
CH2CH2Cl | 2-chloroethyl radical | 1.821 | 2 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.712 | 1 | 3 |
1.712 | 1 | 4 | ||
CCl3 | Trichloromethyl radical | 1.712 | 1 | 2 |
1.712 | 1 | 3 | ||
1.712 | 1 | 4 |