Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/Def2TZVPP
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.69 | 1.70 | 1.71 | 1.72 | 1.73 | 1.74 | 1.75 | 1.76 | 1.77 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.736 | 0.030 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS- | thioformaldehyde anion | 1.694 |
Highest value | C2H6O2S | Dimethyl sulfone | 1.758 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.694 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.758 | 1 | 4 |
1.758 | 1 | 5 |