Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)/6-31+G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.74 | 1.75 | 1.76 | 1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.775 | 0.034 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CFCl | chlorofluoromethylene | 1.741 |
Highest value | ClCO | carbonyl monochloride | 1.809 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CFCl | chlorofluoromethylene | 1.741 | 1 | 3 |
ClCO | carbonyl monochloride | 1.809 | 1 | 2 |