Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/cc-pVTZ
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.735 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2 | Carbon disulfide | 1.560 |
Highest value | C3H6S | Thietane | 1.851 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.716 | 1 | 2 |
H2CS | Thioformaldehyde | 1.612 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.592 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.784 | 1 | 2 |
CS2 | Carbon disulfide | 1.560 | 1 | 2 |
1.560 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.567 | 1 | 3 |
CH2CS | Thioketene | 1.561 | 2 | 3 |
CHSNH2 | thioformamide | 1.640 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.760 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.819 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.819 | 1 | 2 |
1.819 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.829 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.811 | 1 | 2 |
1.811 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.785 | 1 | 2 |
1.785 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.745 | 1 | 2 |
1.745 | 1 | 3 | ||
1.745 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.817 | 1 | 3 |
1.817 | 1 | 4 | ||
C3H6S | Thietane | 1.851 | 1 | 2 |
1.851 | 1 | 3 | ||
C3H3NS | Thiazole | 1.732 | 1 | 2 |
1.718 | 1 | 3 |