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(2df,p)
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.602 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2+ | Carbon disulfide cation | 1.532 |
Highest value | SCN | thiocyanato radical | 1.673 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS2+ | Carbon disulfide cation | 1.532 | 1 | 2 |
1.532 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.671 | 1 | 3 |
SCN | thiocyanato radical | 1.673 | 1 | 2 |