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 |
CCSD(T)/6-31G*
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
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 |
---|---|
1.502 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.434 |
Highest value | HSO4- | bisulfate anion | 1.696 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.523 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.484 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.575 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.545 | 1 | 2 |
1.545 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.470 | 1 | 2 |
1.470 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.499 | 1 | 2 |
NSO | sulfinyl amidogen | 1.488 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.498 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.568 | 1 | 2 |
1.445 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.510 | 1 | 2 |
1.510 | 1 | 3 | ||
1.510 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.456 | 1 | 2 |
1.456 | 1 | 3 | ||
1.456 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.465 | 1 | 2 |
1.465 | 1 | 3 | ||
1.465 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.448 | 1 | 2 |
SOCl2 | thionyl chloride | 1.469 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.660 | 1 | 2 |
1.479 | 1 | 3 | ||
1.471 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.480 | 1 | 2 |
1.659 | 1 | 3 | ||
1.659 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.434 | 1 | 2 |
1.434 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.450 | 1 | 2 |
1.450 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.696 | 1 | 2 |
1.473 | 1 | 3 | ||
1.482 | 1 | 4 | ||
1.482 | 1 | 5 | ||
H2SO4 | Sulfuric acid | 1.446 | 1 | 2 |
1.446 | 1 | 3 | ||
1.623 | 1 | 4 | ||
1.623 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.466 | 2 | 4 |
1.466 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.472 | 1 | 2 |
1.472 | 1 | 3 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.439 | 1 | 2 |