Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
CCD/cc-pVDZ
25 | ||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
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 |
---|---|
1.502 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.433 |
Highest value | HOSH | hydrogen thioperoxide | 1.707 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.599 | 1 | 2 |
SO | Sulfur monoxide | 1.518 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.451 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.476 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.570 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.707 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.547 | 1 | 2 |
1.547 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.466 | 1 | 2 |
1.466 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.448 | 1 | 2 |
1.448 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.490 | 1 | 2 |
NSO | sulfinyl amidogen | 1.482 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.476 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.563 | 1 | 2 |
1.441 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.511 | 1 | 2 |
1.511 | 1 | 3 | ||
1.511 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.451 | 1 | 2 |
1.451 | 1 | 3 | ||
1.451 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.450 | 1 | 2 |
1.450 | 1 | 3 | ||
1.450 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.445 | 1 | 2 |
SOCl2 | thionyl chloride | 1.461 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.656 | 1 | 2 |
1.477 | 1 | 3 | ||
1.467 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.481 | 1 | 2 |
1.660 | 1 | 3 | ||
1.660 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.433 | 1 | 2 |
1.433 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.700 | 1 | 2 |
1.475 | 1 | 3 | ||
1.483 | 1 | 4 | ||
1.483 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.467 | 2 | 4 |
1.467 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.438 | 1 | 2 |
C4H6OS | Vinyl sulfoxide | 1.523 | 1 | 2 |