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-pCVDZ
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 |
---|---|
1.700 | 0.135 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2 | Carbon disulfide | 1.565 |
Highest value | CH3SH2+ | protonated methylsulfide | 1.837 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3SH | Methanethiol | 1.833 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.837 | 1 | 2 |
CS2 | Carbon disulfide | 1.565 | 1 | 2 |
1.565 | 1 | 3 |