Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROMP2/6-31G
5 | ||||||||||||||||||||||||||||
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3 | ||||||||||||||||||||||||||||
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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 |
---|---|
1.913 | 0.115 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHCl2 | dichloromethyl radical | 1.798 |
Highest value | CCl2- | dichloromethylene anion | 2.087 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl+ | Methyl chloride cation | 1.979 | 1 | 2 |
CCl2- | dichloromethylene anion | 2.087 | 1 | 2 |
2.087 | 1 | 3 | ||
ClCO | carbonyl monochloride | 1.989 | 1 | 2 |
CHCl2 | dichloromethyl radical | 1.798 | 1 | 3 |
1.798 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.807 | 1 | 4 |
CH2CH2Cl | 2-chloroethyl radical | 1.961 | 2 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.812 | 1 | 3 |
1.812 | 1 | 4 |