Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/6-31G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
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 |
---|---|
1.701 | 0.102 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2+ | Carbon disulfide cation | 1.537 |
Highest value | CH3CH2SH | ethanethiol | 1.827 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS- | thioformaldehyde anion | 1.741 | 1 | 2 |
H2CS+ | thioformaldehyde cation | 1.598 | 1 | 2 |
CH3S | thiomethoxy | 1.809 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.812 | 1 | 2 |
CS2- | Carbon disulfide anion | 1.641 | 1 | 2 |
1.641 | 1 | 3 | ||
CS2+ | Carbon disulfide cation | 1.537 | 1 | 2 |
1.537 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.685 | 1 | 3 |
SCN | thiocyanato radical | 1.683 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.827 | 2 | 3 |
CH3SCH3+ | dimethyl sulfide cation | 1.802 | 1 | 2 |
1.802 | 1 | 3 |