Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-311G**
20 | |||||||||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||||||||
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0 | |||||||||||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.734 | 0.107 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.478 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.946 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.661 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.493 | 1 | 2 |
HCS- | Thioformyl anion | 1.711 | 1 | 3 |
HCS+ | Thioformyl cation | 1.478 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.733 | 1 | 2 |
H2CS | Thioformaldehyde | 1.615 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.596 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.626 | 1 | 2 |
CH3SH | Methanethiol | 1.836 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.794 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.845 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.651 | 1 | 2 |
1.651 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.559 | 1 | 2 |
1.559 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.571 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.637 | 1 | 3 |
SCN- | thiocyanide anion | 1.679 | 1 | 2 |
SCN | thiocyanato radical | 1.635 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.559 | 1 | 2 |
HSCN | thiocyanic acid | 1.703 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.578 | 2 | 3 |
CH2CS | Thioketene | 1.565 | 2 | 3 |
CHSNH2 | thioformamide | 1.648 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.777 | 2 | 3 |
C2H4S | Thiirane | 1.837 | 1 | 2 |
1.837 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.773 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.831 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.833 | 1 | 2 |
1.833 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.624 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.844 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.824 | 1 | 2 |
1.824 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.797 | 1 | 2 |
1.797 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.752 | 1 | 2 |
1.752 | 1 | 3 | ||
1.752 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.604 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.663 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.836 | 1 | 3 |
1.836 | 1 | 4 | ||
CH3CSCH3 | Thioacetone | 1.636 | 1 | 2 |
C3H3NS | Thiazole | 1.748 | 1 | 2 |
1.732 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.798 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.809 | 1 | 4 |
1.809 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.773 | 1 | 2 |
1.772 | 1 | 3 | ||
CH3SSSCH3 | dimethyl trisulfide | 1.831 | 2 | 4 |
1.831 | 3 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.874 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.848 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.670 | 1 | 3 |
1.670 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.829 | 1 | 4 |
1.829 | 1 | 6 | ||
1.829 | 2 | 4 | ||
1.829 | 2 | 5 | ||
1.829 | 3 | 5 | ||
1.829 | 3 | 6 | ||
C4H6OS | Vinyl sulfoxide | 1.819 | 1 | 3 |
1.819 | 1 | 4 | ||
C3H6S3 | Carbonotrithioic acid, dimethyl ester | 1.646 | 1 | 2 |
1.770 | 1 | 3 | ||
1.770 | 1 | 4 | ||
1.818 | 3 | 5 | ||
1.818 | 4 | 6 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.946 | 1 | 2 |