Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/6-31G
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1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.802 | 0.118 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.532 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 2.010 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.754 | 1 | 2 |
CS | carbon monosulfide | 1.598 | 1 | 2 |
CS+ | carbon monosulfide cation | 1.549 | 1 | 2 |
HCS- | Thioformyl anion | 1.787 | 1 | 3 |
HCS+ | Thioformyl cation | 1.532 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.805 | 1 | 2 |
H2CS | Thioformaldehyde | 1.673 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.653 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.673 | 1 | 2 |
CH3SH | Methanethiol | 1.907 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.905 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.930 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.713 | 1 | 2 |
1.713 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.609 | 1 | 2 |
1.609 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.603 | 1 | 2 |
1.603 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.632 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.799 | 1 | 3 |
SCN- | thiocyanide anion | 1.765 | 1 | 2 |
SCN | thiocyanato radical | 1.751 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.607 | 1 | 2 |
HSCN | thiocyanic acid | 1.791 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.660 | 2 | 3 |
CH2CS | Thioketene | 1.626 | 2 | 3 |
CHSNH2 | thioformamide | 1.702 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.844 | 2 | 3 |
C2H4S | Thiirane | 1.937 | 1 | 2 |
1.937 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.853 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.905 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.899 | 1 | 2 |
1.899 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.676 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.916 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.899 | 1 | 2 |
1.899 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.897 | 1 | 2 |
1.897 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.808 | 1 | 2 |
1.808 | 1 | 3 | ||
1.808 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.648 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.716 | 1 | 2 |
CH3SSCH3 | Disulfide, dimethyl | 1.905 | 1 | 3 |
1.905 | 2 | 4 | ||
CH3CSCH3 | Thioacetone | 1.684 | 1 | 2 |
C3H3NS | Thiazole | 1.838 | 1 | 2 |
1.818 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.864 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.873 | 1 | 4 |
1.873 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.854 | 1 | 2 |
1.854 | 1 | 3 | ||
C4H6S | Thiophene, 2,5-dihydro- | 1.924 | 1 | 2 |
1.924 | 1 | 3 | ||
CH3SSSCH3 | dimethyl trisulfide | 1.902 | 2 | 4 |
1.902 | 3 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.940 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.917 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.730 | 1 | 3 |
1.730 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.895 | 1 | 4 |
1.895 | 1 | 6 | ||
1.895 | 2 | 4 | ||
1.895 | 2 | 5 | ||
1.895 | 3 | 5 | ||
1.895 | 3 | 6 | ||
C4H6OS | Vinyl sulfoxide | 1.880 | 1 | 3 |
1.880 | 1 | 4 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 2.010 | 1 | 2 |