Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-311+G(3df,2p)
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.756 | 0.056 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHFCl | Chlorofluoromethyl radical | 1.714 |
Highest value | CH3Cl+ | Methyl chloride cation | 1.853 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl+ | Methyl chloride cation | 1.853 | 1 | 2 |
CHFCl | Chlorofluoromethyl radical | 1.714 | 1 | 4 |
CH2CH2Cl | 2-chloroethyl radical | 1.814 | 2 | 3 |
CHClCH3 | 1-chloroethyl radical | 1.729 | 1 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.714 | 1 | 3 |
1.714 | 1 | 4 |