Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD(TQ)=FULL/6-31G*
5 | |||||||||||||||||||||||||
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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 |
---|---|
1.683 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | OCS | Carbonyl sulfide | 1.574 |
Highest value | CH3SH | Methanethiol | 1.825 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
H2CS | Thioformaldehyde | 1.625 | 1 | 2 |
CH3SH | Methanethiol | 1.825 | 1 | 2 |
CH3SH+ | Methanethiol cation | 1.799 | 1 | 2 |
OCS | Carbonyl sulfide | 1.574 | 1 | 3 |
HNCS | Isothiocyanic acid | 1.594 | 2 | 3 |