Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B97D3/cc-pCVTZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | 1.78 | 1.80 | 1.82 | 1.84 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.774 | 0.071 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS | Thioformaldehyde | 1.613 |
Highest value | CH3CH2SH | ethanethiol | 1.837 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.613 | 1 | 2 |
CH3SH | Methanethiol | 1.829 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.833 | 1 | 2 |
CH3SSH | Hydrogen methyl disulfide | 1.826 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.837 | 2 | 3 |
CS3-- | Carbonotrithioate | 1.752 | 1 | 2 |
1.752 | 1 | 3 | ||
1.752 | 1 | 4 |