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/STO-3G
5 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | 1.74 | 1.76 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.629 | 0.086 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2+ | Carbon disulfide cation | 1.544 |
Highest value | OCS+ | Carbonyl sulfide cation | 1.729 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS2+ | Carbon disulfide cation | 1.544 | 1 | 2 |
1.544 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.729 | 1 | 3 |
SCN | thiocyanato radical | 1.700 | 1 | 2 |