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/6-31G**
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1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.714 | 0.100 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS | carbon monosulfide | 1.543 |
Highest value | C4H9SH | 1-Butanethiol | 1.830 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS | carbon monosulfide | 1.543 | 1 | 2 |
H2CS- | thioformaldehyde anion | 1.728 | 1 | 2 |
H2CS | Thioformaldehyde | 1.618 | 1 | 2 |
CS2 | Carbon disulfide | 1.559 | 1 | 2 |
1.559 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.573 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.555 | 1 | 2 |
HSCN | thiocyanic acid | 1.713 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.580 | 2 | 3 |
CH2CS | Thioketene | 1.568 | 2 | 3 |
CHSNH2 | thioformamide | 1.642 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.766 | 2 | 3 |
C2H4S | Thiirane | 1.818 | 1 | 2 |
1.818 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.769 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.818 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.819 | 1 | 2 |
1.819 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.623 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.827 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.812 | 1 | 2 |
1.812 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.797 | 1 | 2 |
1.797 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.747 | 1 | 2 |
1.747 | 1 | 3 | ||
1.747 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.653 | 1 | 2 |
C3H3NS | Thiazole | 1.737 | 1 | 2 |
1.729 | 1 | 3 | ||
C4H9SH | 1-Butanethiol | 1.830 | 1 | 2 |