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)/cc-pVDZ
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.77 | 1.78 | 1.79 | 1.80 | 1.81 | 1.82 | 1.83 | 1.84 | 1.85 | 1.86 | 1.87 | 1.88 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.820 | 0.047 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CFCl | chlorofluoromethylene | 1.773 |
Highest value | ClCO | carbonyl monochloride | 1.867 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CFCl | chlorofluoromethylene | 1.773 | 1 | 3 |
ClCO | carbonyl monochloride | 1.867 | 1 | 2 |