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=FULL/6-311+G(3df,2p)
16 | |||||||||||||||||||||||||||||||
14 | |||||||||||||||||||||||||||||||
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.380 | 0.062 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH3SH | Methanethiol | 1.332 |
Highest value | Si3H8 | trisilane | 1.480 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HS- | mercapto anion | 1.338 | 1 | 2 |
HS+ | sulfur monohydride cation | 1.357 | 1 | 2 |
H2S+ | Hydrogen sulfide cation | 1.350 | 1 | 2 |
1.350 | 1 | 3 | ||
H3S+ | Sulfonium cation | 1.346 | 1 | 2 |
1.346 | 1 | 3 | ||
1.346 | 1 | 4 | ||
HSO+ | Sulfur Monoxide, S-protonated | 1.376 | 1 | 3 |
HOSH | hydrogen thioperoxide | 1.338 | 1 | 3 |
NH2SH | Thiohydroxylamine | 1.335 | 2 | 3 |
CH3SH | Methanethiol | 1.332 | 2 | 3 |
HSCN | thiocyanic acid | 1.336 | 1 | 4 |
NHCHSH | Methanimidothioic acid | 1.336 | 3 | 6 |
CH2CHSH | Ethenethiol | 1.335 | 3 | 7 |
CH3SSH | Hydrogen methyl disulfide | 1.338 | 3 | 4 |
HSCH2SH | Methanedithiol | 1.334 | 2 | 6 |
1.334 | 3 | 7 | ||
CH3CH2SH | ethanethiol | 1.334 | 3 | 9 |
Si3H8 | trisilane | 1.480 | 1 | 4 |
1.480 | 1 | 5 | ||
1.476 | 2 | 6 | ||
1.477 | 2 | 8 | ||
1.477 | 2 | 9 | ||
1.476 | 3 | 7 | ||
1.477 | 3 | 10 | ||
1.477 | 3 | 11 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.336 | 2 | 6 |
C4H9SH | 1-Butanethiol | 1.334 | 1 | 6 |