Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/daug-cc-pVDZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | 2.50 | 2.60 | 2.70 | 2.80 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.170 | 0.271 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | S4 | Sulfur tetramer | 1.943 |
Highest value | S4 | Sulfur tetramer | 2.643 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
S2 | Sulfur diatomic | 1.945 | 1 | 2 |
S3 | Sulfur trimer | 1.977 | 1 | 2 |
1.977 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.950 | 2 | 3 |
CH3SSH | Hydrogen methyl disulfide | 2.112 | 2 | 3 |
Si3H8 | trisilane | 2.370 | 1 | 2 |
2.370 | 1 | 3 | ||
S4 | Sulfur tetramer | 2.643 | 1 | 2 |
1.943 | 1 | 3 | ||
1.943 | 2 | 4 | ||
2.643 | 3 | 4 |