Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/TZVP
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.514 | 0.077 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2H+ | protonated sulfur dioxide | 1.439 |
Highest value | HOSH | hydrogen thioperoxide | 1.704 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.518 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.445 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.465 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.563 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.704 | 1 | 2 |
SO2 | Sulfur dioxide | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.494 | 1 | 2 |
NSO | sulfinyl amidogen | 1.495 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.497 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.567 | 1 | 2 |
1.439 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.457 | 1 | 2 |
1.457 | 1 | 3 | ||
1.457 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.485 | 1 | 2 |
1.671 | 1 | 3 | ||
1.671 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.525 | 1 | 2 |
CH3SO2NH2 | methanesulfonamide | 1.473 | 2 | 4 |
1.473 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.479 | 1 | 2 |
1.479 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.639 | 2 | 3 |
1.639 | 2 | 4 | ||
1.465 | 2 | 5 | ||
1.465 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.442 | 1 | 2 |