Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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PM3
12 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.466 | 0.094 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2+ | Sulfur dioxide cation | 1.348 |
Highest value | H2SO4 | Sulfuric acid | 1.669 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.599 | 1 | 2 |
SO | Sulfur monoxide | 1.458 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.359 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.399 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.600 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.578 | 1 | 2 |
1.578 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.348 | 1 | 2 |
1.348 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.471 | 1 | 2 |
SO3- | Sulfur trioxide anion | 1.525 | 1 | 2 |
1.525 | 1 | 3 | ||
1.525 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.384 | 1 | 2 |
1.384 | 1 | 3 | ||
1.384 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.382 | 1 | 2 |
1.382 | 1 | 3 | ||
1.382 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.558 | 1 | 2 |
SO2F2 | Sulfuryl fluoride | 1.401 | 1 | 2 |
1.401 | 1 | 3 | ||
H2SO4 | Sulfuric acid | 1.407 | 1 | 2 |
1.407 | 1 | 3 | ||
1.669 | 1 | 4 | ||
1.669 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.463 | 2 | 4 |
1.463 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.468 | 1 | 2 |
1.468 | 1 | 3 |