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-pVQZ
14 | |||||||||||||||||||||||||
12 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.476 | 0.058 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.424 |
Highest value | HOSH | hydrogen thioperoxide | 1.677 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.590 | 1 | 2 |
SO | Sulfur monoxide | 1.492 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.424 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.440 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.541 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.677 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.520 | 1 | 2 |
1.520 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.442 | 1 | 2 |
1.442 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.465 | 1 | 2 |
NSO | sulfinyl amidogen | 1.464 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.470 | 2 | 3 |
SO3- | Sulfur trioxide anion | 1.488 | 1 | 2 |
1.488 | 1 | 3 | ||
1.488 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
1.431 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
1.431 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.493 | 1 | 2 |