Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/aug-cc-pVQZ
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
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 |
---|---|
1.593 | 0.051 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | CS2+ | Carbon disulfide cation | 1.546 |
Highest value | HCS- | Thioformyl anion | 1.666 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
CS- | carbon monosulfide anion | 1.615 | 1 | 2 |
HCS- | Thioformyl anion | 1.666 | 1 | 3 |
CS2+ | Carbon disulfide cation | 1.546 | 1 | 2 |
1.546 | 1 | 3 |