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/6-311+G(3df,2p)
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | 1.86 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.758 | 0.047 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS- | thioformaldehyde anion | 1.691 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.825 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.691 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.758 | 1 | 4 |
1.758 | 1 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.825 | 1 | 2 |