Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PBEPBE/cc-pVQZ
5 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.48 | 1.50 | 1.52 | 1.54 | 1.56 | 1.58 | 1.60 | 1.62 | 1.64 | 1.66 | 1.68 | 1.70 | 1.72 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.597 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HCS+ | Thioformyl cation | 1.485 |
Highest value | HCS- | Thioformyl anion | 1.696 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.644 | 1 | 2 |
HCS- | Thioformyl anion | 1.696 | 1 | 3 |
HCS+ | Thioformyl cation | 1.485 | 1 | 3 |
CS2+ | Carbon disulfide cation | 1.563 | 1 | 2 |
1.563 | 1 | 3 | ||
OCS+ | Carbonyl sulfide cation | 1.629 | 1 | 3 |