Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(T)/cc-pVTZ
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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 |
---|---|
1.692 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.491 |
Highest value | CH3CH2SH | ethanethiol | 1.835 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.654 | 1 | 2 |
CS | carbon monosulfide | 1.553 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.504 | 1 | 2 |
HCS- | Thioformyl anion | 1.704 | 1 | 3 |
HCS+ | Thioformyl cation | 1.491 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.724 | 1 | 2 |
H2CS | Thioformaldehyde | 1.623 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.604 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.631 | 1 | 2 |
CH3SH | Methanethiol | 1.826 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.796 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.831 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.653 | 1 | 2 |
1.653 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.566 | 1 | 2 |
1.566 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.567 | 1 | 2 |
1.567 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.575 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.652 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.563 | 1 | 2 |
HSCN | thiocyanic acid | 1.709 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.581 | 2 | 3 |
CH2CS | Thioketene | 1.570 | 2 | 3 |
CHSNH2 | thioformamide | 1.646 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.767 | 2 | 3 |
C2H4S | Thiirane | 1.829 | 1 | 2 |
1.829 | 1 | 3 | ||
CH3SSH | Hydrogen methyl disulfide | 1.821 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.822 | 1 | 2 |
1.822 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.835 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.815 | 1 | 2 |
1.815 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.751 | 1 | 2 |
1.751 | 1 | 3 | ||
1.751 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.612 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.635 | 1 | 2 |
C3H3NS | Thiazole | 1.738 | 1 | 2 |
1.727 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.779 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.787 | 1 | 4 |
1.787 | 1 | 5 | ||
C2H4N2S2 | Ethanedithioamide | 1.665 | 1 | 3 |
1.665 | 2 | 4 |