Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/cc-pV(T+d)Z
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.12 | 1.13 | 1.13 | 1.14 | 1.14 | 1.15 | 1.15 | 1.16 | 1.16 | 1.17 | 1.17 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.146 | 0.016 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OCS | Carbonyl sulfide | 1.125 |
Highest value | CH3COCl | Acetyl Chloride | 1.161 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
OCS | Carbonyl sulfide | 1.125 | 1 | 2 |
CCl2O | Phosgene | 1.153 | 1 | 2 |
CH3COCl | Acetyl Chloride | 1.161 | 1 | 3 |