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/cc-pCVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.725 | 0.100 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2 | Carbon disulfide | 1.563 |
Highest value | CH3CH2SH | ethanethiol | 1.833 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.615 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.626 | 1 | 2 |
CH3SH | Methanethiol | 1.825 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.772 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.826 | 1 | 2 |
CS2 | Carbon disulfide | 1.563 | 1 | 2 |
1.563 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.823 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.833 | 2 | 3 |
CS3-- | Carbonotrithioate | 1.751 | 1 | 2 |
1.751 | 1 | 3 | ||
1.751 | 1 | 4 |