Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/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 |
---|---|
1.765 | 0.103 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS | carbon monosulfide | 1.536 |
Highest value | CH3CH2SH | ethanethiol | 1.823 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS | carbon monosulfide | 1.536 | 1 | 2 |
CH3CH2SH | ethanethiol | 1.823 | 2 | 3 |
CH3SCH3 | Dimethyl sulfide | 1.805 | 1 | 2 |
1.805 | 1 | 3 | ||
CH3SSCH3 | Disulfide, dimethyl | 1.811 | 1 | 3 |
1.811 | 2 | 4 |