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 |
HF/CEP-121G
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.660 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.489 |
Highest value | HSO3 | Hydroxysulfonyl radical | 1.960 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO- | sulfur monoxide anion | 1.802 | 1 | 2 |
SO | Sulfur monoxide | 1.582 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.489 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.547 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.636 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.767 | 1 | 2 |
SO2- | Sulfur dioxide anion | 1.654 | 1 | 2 |
1.654 | 1 | 3 | ||
SO2 | Sulfur dioxide | 1.559 | 1 | 2 |
1.559 | 1 | 3 | ||
SO2+ | Sulfur dioxide cation | 1.595 | 1 | 2 |
1.595 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.589 | 1 | 2 |
NSO | sulfinyl amidogen | 1.693 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.700 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.644 | 1 | 2 |
1.521 | 1 | 3 | ||
SO3- | Sulfur trioxide anion | 1.660 | 1 | 2 |
1.660 | 1 | 3 | ||
1.660 | 1 | 4 | ||
SO3 | Sulfur trioxide | 1.585 | 1 | 2 |
1.585 | 1 | 3 | ||
1.585 | 1 | 4 | ||
SO3+ | Sulfur trioxide cation | 1.588 | 1 | 2 |
1.588 | 1 | 3 | ||
1.588 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.563 | 1 | 2 |
SOCl2 | thionyl chloride | 1.614 | 1 | 2 |
HSO3 | Hydroxysulfonyl radical | 1.756 | 1 | 2 |
1.631 | 1 | 3 | ||
1.960 | 1 | 4 | ||
H2SO3 | Sulfurous acid | 1.652 | 1 | 2 |
1.719 | 1 | 3 | ||
1.719 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.744 | 1 | 2 |
SO4-- | sulfate | 1.671 | 1 | 2 |
1.671 | 1 | 3 | ||
1.671 | 1 | 4 | ||
1.671 | 1 | 5 | ||
SO2F2 | Sulfuryl fluoride | 1.616 | 1 | 2 |
1.616 | 1 | 3 | ||
SO2Cl2 | Sulfuryl chloride | 1.649 | 1 | 2 |
1.649 | 1 | 3 | ||
HSO4- | bisulfate anion | 1.751 | 1 | 2 |
1.643 | 1 | 3 | ||
1.650 | 1 | 4 | ||
1.650 | 1 | 5 | ||
HSO3F | Fluorosulfonic acid | 1.694 | 1 | 3 |
1.636 | 3 | 5 | ||
1.627 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.648 | 1 | 2 |
1.648 | 1 | 3 | ||
1.707 | 1 | 4 | ||
1.707 | 1 | 5 | ||
CH3SO2NH2 | methanesulfonamide | 1.680 | 2 | 4 |
1.680 | 2 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.695 | 1 | 2 |
1.695 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.725 | 2 | 3 |
1.725 | 2 | 4 | ||
1.644 | 2 | 5 | ||
1.644 | 2 | 6 | ||
SOF4 | Sulfur tetrafluoride oxide | 1.651 | 1 | 2 |
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.693 | 1 | 2 |
1.693 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.641 | 1 | 2 |
1.726 | 1 | 3 | ||
1.726 | 1 | 4 | ||
C4H6OS | Vinyl sulfoxide | 1.732 | 1 | 2 |
C3H8O2S | (Methylsulfonyl)ethane | 1.692 | 12 | 13 |
1.693 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.740 | 14 | 15 |