Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBEultrafine/3-21G
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.816 | 0.113 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2 | Carbon disulfide | 1.603 |
Highest value | CH3SOCH3 | Dimethyl sulfoxide | 1.957 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.793 | 1 | 2 |
H2CS | Thioformaldehyde | 1.667 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.650 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.684 | 1 | 2 |
CH3SH | Methanethiol | 1.909 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.874 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.940 | 1 | 2 |
CS2 | Carbon disulfide | 1.603 | 1 | 2 |
1.603 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.616 | 1 | 3 |
SCSe | Carbon sulfide selenide | 1.604 | 1 | 2 |
SCTe | Carbon sulfide Telluride | 1.607 | 1 | 2 |
HSCN | thiocyanic acid | 1.751 | 1 | 2 |
HNCS | Isothiocyanic acid | 1.632 | 2 | 3 |
CH2CS | Thioketene | 1.616 | 2 | 3 |
CHSNH2 | thioformamide | 1.700 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.851 | 2 | 3 |
C2H4S | Thiirane | 1.940 | 1 | 2 |
1.940 | 1 | 3 | ||
CH2CHSH | Ethenethiol | 1.835 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.904 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.897 | 1 | 2 |
1.897 | 1 | 3 | ||
CH3CHS | Thioacetaldehyde | 1.678 | 1 | 3 |
CH3CH2SH | ethanethiol | 1.916 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.899 | 1 | 2 |
1.899 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.883 | 1 | 2 |
1.883 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.807 | 1 | 2 |
1.807 | 1 | 3 | ||
1.807 | 1 | 4 | ||
CH3CSNH2 | Ethanethioamide | 1.714 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.957 | 1 | 3 |
1.957 | 1 | 4 | ||
C3H3NS | Thiazole | 1.857 | 1 | 2 |
1.801 | 1 | 3 | ||
CH3SO2NH2 | methanesulfonamide | 1.889 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.918 | 1 | 4 |
1.918 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.838 | 1 | 2 |
1.839 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.929 | 1 | 2 |
C4H9SH | 1-Butanethiol | 1.919 | 1 | 2 |
C2H4N2S2 | Ethanedithioamide | 1.726 | 1 | 3 |
1.726 | 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 |