Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/cc-pCVDZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.50 | 1.50 | 1.51 | 1.51 | 1.52 | 1.52 | 1.53 | 1.53 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.510 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NSO | sulfinyl amidogen | 1.501 |
Highest value | SO | Sulfur monoxide | 1.526 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.526 | 1 | 2 |
NSO | sulfinyl amidogen | 1.501 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.503 | 2 | 3 |