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/Def2TZVPP
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.709 | 0.094 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2CS | Thioketene | 1.551 |
Highest value | C4H9SH | 1-Butanethiol | 1.815 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.693 | 1 | 2 |
H2CS | Thioformaldehyde | 1.606 | 1 | 2 |
CH3SH | Methanethiol | 1.807 | 1 | 2 |
CS2 | Carbon disulfide | 1.554 | 1 | 2 |
1.554 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.558 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.555 | 1 | 2 |
SCTe | Carbon sulfide Telluride | 1.559 | 1 | 2 |
HSCN | thiocyanic acid | 1.688 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.563 | 2 | 3 |
CH2CS | Thioketene | 1.551 | 2 | 3 |
CHSNH2 | thioformamide | 1.625 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.746 | 2 | 3 |
C2H4S | Thiirane | 1.808 | 1 | 2 |
1.808 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.747 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.801 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.804 | 1 | 2 |
1.804 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.611 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.811 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.795 | 1 | 2 |
1.795 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.769 | 1 | 2 |
1.769 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.729 | 1 | 2 |
1.729 | 1 | 3 | ||
1.729 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.634 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.793 | 1 | 3 |
1.793 | 1 | 4 | ||
C3H3NS | Thiazole | 1.710 | 1 | 2 |
1.697 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.765 | 1 | 4 |
1.765 | 1 | 5 | ||
C4H9SH | 1-Butanethiol | 1.815 | 1 | 2 |