Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD/6-31G*
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20 | ||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||
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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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.731 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.484 |
Highest value | SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.881 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.659 | 1 | 2 |
CS | carbon monosulfide | 1.543 | 1 | 2 |
HCS+ | Thioformyl cation | 1.484 | 1 | 3 |
H2CS- | thioformaldehyde anion | 1.730 | 1 | 2 |
H2CS | Thioformaldehyde | 1.618 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.605 | 1 | 2 |
CH3S | thiomethoxy | 1.809 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.627 | 1 | 2 |
CH3SH | Methanethiol | 1.823 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.800 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.831 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
CS2 | Carbon disulfide | 1.559 | 1 | 2 |
1.559 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.564 | 1 | 2 |
1.564 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.573 | 1 | 3 |
OCS+ | Carbonyl sulfide cation | 1.657 | 1 | 3 |
SCN- | thiocyanide anion | 1.683 | 1 | 2 |
SCSe | Carbon sulfide selenide | 1.555 | 1 | 2 |
HSCN | thiocyanic acid | 1.713 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.581 | 2 | 3 |
CH2CS | Thioketene | 1.569 | 2 | 3 |
CHSNH2 | thioformamide | 1.643 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.766 | 2 | 3 |
C2H4S | Thiirane | 1.820 | 1 | 2 |
1.820 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.770 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.819 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.821 | 1 | 2 |
1.821 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.828 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.813 | 1 | 2 |
1.813 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.796 | 1 | 2 |
1.796 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.747 | 1 | 2 |
1.747 | 1 | 3 | ||
1.747 | 1 | 4 | ||
Cl2CS | Thiophosgene | 1.608 | 1 | 2 |
CH3CSNH2 | Ethanethioamide | 1.655 | 1 | 2 |
C3H6S | Thietane | 1.848 | 1 | 2 |
1.848 | 1 | 3 | ||
C3H6S | Thiirane, methyl- | 1.825 | 2 | 4 |
1.814 | 3 | 4 | ||
CH3CSCH3 | Thioacetone | 1.632 | 1 | 2 |
C3H3NS | Thiazole | 1.738 | 1 | 2 |
1.729 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.777 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.786 | 1 | 4 |
1.786 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.771 | 1 | 2 |
1.771 | 1 | 3 | ||
CH3SSSCH3 | dimethyl trisulfide | 1.818 | 2 | 4 |
1.818 | 3 | 5 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.847 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.831 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.664 | 1 | 3 |
1.664 | 2 | 4 | ||
C3H6S3 | 1,3,5-Trithiane | 1.817 | 1 | 4 |
1.817 | 2 | 4 | ||
1.817 | 2 | 5 | ||
1.817 | 3 | 5 | ||
1.817 | 3 | 6 | ||
1.817 | 1 | 6 | ||
SF5CF3 | Sulfur, pentafluoro(trifluoromethyl)- | 1.881 | 1 | 2 |