Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/aug-cc-pV(T+d)Z
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.79 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.794 | 0.001 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3Cl | Methyl chloride | 1.792 |
Highest value | SiH3CCl3 | (trichloromethyl)silane | 1.795 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3Cl | Methyl chloride | 1.792 | 1 | 2 |
SiH3CCl3 | (trichloromethyl)silane | 1.795 | 2 | 6 |
1.795 | 2 | 7 | ||
1.795 | 2 | 8 |