Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/TZVP
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.725 | 0.088 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | H2CS+ | thioformaldehyde cation | 1.583 |
Highest value | C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.843 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.710 | 1 | 2 |
H2CS | Thioformaldehyde | 1.611 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.583 | 1 | 2 |
H2CSH+ | Thioformaldehyde, protonated | 1.619 | 1 | 2 |
CH3SH | Methanethiol | 1.810 | 1 | 2 |
CH3SH2+ | protonated methylsulfide | 1.807 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.818 | 2 | 3 |
Cl2CS | Thiophosgene | 1.602 | 1 | 2 |
CH3CSCH3 | Thioacetone | 1.634 | 1 | 2 |
CH3SO2NH2 | methanesulfonamide | 1.776 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.786 | 1 | 4 |
1.786 | 1 | 5 | ||
CH2CHSCHCH2 | Divinyl sulfide | 1.746 | 1 | 2 |
1.746 | 1 | 3 | ||
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 1.843 | 1 | 2 |