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/TZVP
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | 2.80 | 3.00 | 3.20 | 3.40 | 3.60 | 3.80 | 4.00 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.945 | 0.574 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CHCl2 | dichloromethyl radical | 1.725 |
Highest value | ClCO | carbonyl monochloride | 3.753 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl+ | Methyl chloride cation | 1.890 | 1 | 2 |
ClCO | carbonyl monochloride | 3.753 | 1 | 2 |
CHCl2 | dichloromethyl radical | 1.725 | 1 | 3 |
1.725 | 1 | 4 | ||
CHFCl | Chlorofluoromethyl radical | 1.731 | 1 | 4 |
CH2CH2Cl | 2-chloroethyl radical | 1.831 | 2 | 3 |
CHClCH3 | 1-chloroethyl radical | 1.748 | 1 | 3 |
CFCl2 | dichlorofluoromethyl radical | 1.730 | 1 | 3 |
1.730 | 1 | 4 | ||
CHBrCl2 | Methane, bromodichloro- | 1.768 | 1 | 4 |
1.768 | 1 | 5 |