Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP2/cc-pV(T+d)Z
25 | ||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.375 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2S | Hydrogen sulfide | 1.332 |
Highest value | Si3H8 | trisilane | 1.481 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.339 | 1 | 2 |
HS | Mercapto radical | 1.336 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.358 | 1 | 2 |
H2S | Hydrogen sulfide | 1.332 | 1 | 2 |
1.332 | 1 | 3 | ||
H2S+ | Hydrogen sulfide cation | 1.351 | 1 | 2 |
1.351 | 1 | 3 | ||
D2S | Hydrogen sulfide-d2 | 1.333 | 1 | 2 |
1.333 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.347 | 1 | 2 |
1.347 | 1 | 3 | ||
1.347 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.376 | 1 | 3 |
H2S2 | Disulfane | 1.337 | 1 | 3 |
1.337 | 2 | 4 | ||
H2S2+ | hydrogen disulfide cation | 1.347 | 1 | 3 |
1.347 | 2 | 4 | ||
H2CSH+ | Thioformaldehyde, protonated | 1.346 | 1 | 5 |
CH3SH | Methanethiol | 1.333 | 2 | 3 |
CH3SH2+ | protonated methylsulfide | 1.343 | 2 | 6 |
1.343 | 2 | 7 | ||
HSSSH | trisulfane | 1.338 | 2 | 4 |
1.338 | 3 | 5 | ||
CH3SSH | Hydrogen methyl disulfide | 1.338 | 3 | 4 |
CH3CH2SH | ethanethiol | 1.333 | 3 | 9 |
Si3H8 | trisilane | 1.481 | 1 | 4 |
1.481 | 1 | 5 | ||
1.477 | 2 | 6 | ||
1.478 | 2 | 8 | ||
1.478 | 2 | 9 | ||
1.477 | 3 | 7 | ||
1.478 | 3 | 10 | ||
1.478 | 3 | 11 |