Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/cc-pV(D+d)Z
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.82 | 1.82 | 1.82 | 1.82 | 1.83 | 1.83 | 1.83 | 1.83 | 1.83 | 1.83 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.826 | 0.004 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3SH | Methanethiol | 1.822 |
Highest value | CH3SH2+ | protonated methylsulfide | 1.829 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CH3SH | Methanethiol | 1.822 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.829 | 1 | 2 |