Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HSEh1PBE/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 |
---|---|
1.742 | 0.075 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS | Thioformaldehyde | 1.601 |
Highest value | CH3CH2SH | ethanethiol | 1.816 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.601 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.612 | 1 | 2 |
CH3SH | Methanethiol | 1.809 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.765 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.809 | 1 | 2 |
CH3SSH | Hydrogen methyl disulfide | 1.805 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.816 | 2 | 3 |
CS3-- | Carbonotrithioate | 1.734 | 1 | 2 |
1.734 | 1 | 3 | ||
1.734 | 1 | 4 |