Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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MP4/Def2TZVPP
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1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.723 | 0.098 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CH2CS | Thioketene | 1.567 |
Highest value | CH3CH2SH | ethanethiol | 1.828 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.708 | 1 | 2 |
H2CS | Thioformaldehyde | 1.618 | 1 | 2 |
CS2 | Carbon disulfide | 1.571 | 1 | 2 |
1.571 | 1 | 3 | ||
SCSe | Carbon sulfide selenide | 1.572 | 1 | 2 |
HSCN | thiocyanic acid | 1.701 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.576 | 2 | 3 |
CH2CS | Thioketene | 1.567 | 2 | 3 |
C2H4S | Thiirane | 1.824 | 1 | 2 |
1.824 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.815 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.817 | 1 | 2 |
1.817 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.828 | 2 | 3 |
CH3SCH3+ | dimethyl sulfide cation | 1.785 | 1 | 2 |
1.785 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.748 | 1 | 2 |
1.748 | 1 | 3 | ||
1.748 | 1 | 4 | ||
C2H6O2S | Dimethyl sulfone | 1.779 | 1 | 4 |
1.779 | 1 | 5 |