Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM6
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1.30 | 1.35 | 1.40 | 1.45 | 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 |
---|---|
1.670 | 0.140 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS | Thioformyl radical | 1.332 |
Highest value | C5H10S | 3-Ethylthio-1-propene | 1.828 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HCS- | Thioformyl anion | 1.462 | 1 | 3 |
HCS | Thioformyl radical | 1.332 | 1 | 3 |
HCS+ | Thioformyl cation | 1.343 | 1 | 3 |
H2CS | Thioformaldehyde | 1.581 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.725 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.746 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.531 | 1 | 2 |
1.531 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.518 | 1 | 2 |
1.518 | 1 | 3 | ||
SCTe | Carbon sulfide Telluride | 1.522 | 1 | 2 |
CH2CS | Thioketene | 1.527 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.795 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.808 | 1 | 2 |
1.808 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.825 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.806 | 1 | 2 |
1.806 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.719 | 1 | 2 |
1.719 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.719 | 1 | 2 |
1.719 | 1 | 3 | ||
1.719 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.658 | 1 | 2 |
C3H3NS | Thiazole | 1.774 | 1 | 2 |
1.736 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.741 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.754 | 1 | 4 |
1.754 | 1 | 5 | ||
C4H9SH | 1-Butanethiol | 1.828 | 1 | 2 |
C5H10S | 3-Ethylthio-1-propene | 1.828 | 8 | 9 |
1.822 | 9 | 12 |