Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/6-311+G(3df,2p)
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.730 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2 | Carbon disulfide | 1.547 |
Highest value | C3H6S | Thietane | 1.836 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.703 | 1 | 2 |
H2CS | Thioformaldehyde | 1.597 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.580 | 1 | 2 |
CH3SH | Methanethiol | 1.812 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.774 | 1 | 2 |
CS2 | Carbon disulfide | 1.547 | 1 | 2 |
1.547 | 1 | 3 | ||
OCS | Carbonyl sulfide | 1.561 | 1 | 3 |
CH2CS | Thioketene | 1.550 | 2 | 3 |
CHSNH2 | thioformamide | 1.630 | 1 | 2 |
NHCHSH | Methanimidothioic acid | 1.753 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 1.808 | 1 | 2 |
HSCH2SH | Methanedithiol | 1.809 | 1 | 2 |
1.809 | 1 | 3 | ||
CH3CH2SH | ethanethiol | 1.817 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.801 | 1 | 2 |
1.801 | 1 | 3 | ||
CH3SCH3+ | dimethyl sulfide cation | 1.775 | 1 | 2 |
1.775 | 1 | 3 | ||
CS3-- | Carbonotrithioate | 1.730 | 1 | 2 |
1.730 | 1 | 3 | ||
1.730 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.801 | 1 | 3 |
1.801 | 1 | 4 | ||
C3H6S | Thietane | 1.836 | 1 | 2 |
1.836 | 1 | 3 | ||
C3H3NS | Thiazole | 1.718 | 1 | 2 |
1.708 | 1 | 3 | ||
C4H9SH | 1-Butanethiol | 1.820 | 1 | 2 |