Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/aug-cc-pV(T+d)Z
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.34 | 1.34 | 1.34 | 1.34 | 1.34 | 1.35 | 1.35 | 1.35 | 1.35 | 1.35 | 1.36 | 1.36 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.344 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3SH | Methanethiol | 1.336 |
Highest value | H2S+ | Hydrogen sulfide cation | 1.355 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS | Mercapto radical | 1.338 | 1 | 2 |
H2S | Hydrogen sulfide | 1.336 | 1 | 2 |
1.336 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.355 | 1 | 2 |
1.355 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.350 | 1 | 2 |
1.350 | 1 | 3 | ||
1.350 | 1 | 4 | ||
H2S2 | Disulfane | 1.339 | 1 | 3 |
1.339 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.348 | 1 | 3 |
1.348 | 2 | 4 | ||
CH3SH | Methanethiol | 1.336 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.346 | 2 | 6 |
1.346 | 2 | 7 | ||
HSSSH | trisulfane | 1.339 | 2 | 4 |
1.339 | 3 | 5 |