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/6-311+G(3df,2p)
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.36 | 1.38 | 1.40 | 1.42 | 1.44 | 1.46 | 1.48 | 1.50 | 1.52 | 1.54 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.418 | 0.044 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.372 |
Highest value | SOH+ | Sulfur Monoxide, protonated | 1.507 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.433 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.372 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.507 | 1 | 2 |
SO2 | Sulfur dioxide | 1.393 | 1 | 2 |
1.393 | 1 | 3 | ||
NSO | sulfinyl amidogen | 1.410 | 1 | 3 |