Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/6-311+G(3df,2p)
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.35 | 1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.436 | 0.068 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.373 |
Highest value | HOSH | hydrogen thioperoxide | 1.630 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.442 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.373 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.393 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.506 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.630 | 1 | 2 |
SO2 | Sulfur dioxide | 1.393 | 1 | 2 |
1.393 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.413 | 1 | 2 |
NSO | sulfinyl amidogen | 1.431 | 1 | 3 |
SO3 | Sulfur trioxide | 1.383 | 1 | 2 |
1.383 | 1 | 3 | ||
1.383 | 1 | 4 | ||
SOCl2 | thionyl chloride | 1.404 | 1 | 2 |
CH3SOCH3 | Dimethyl sulfoxide | 1.459 | 1 | 2 |
SO2Cl2 | Sulfuryl chloride | 1.385 | 1 | 2 |
1.385 | 1 | 3 | ||
HSO3F | Fluorosulfonic acid | 1.528 | 1 | 3 |
1.385 | 3 | 5 | ||
1.378 | 3 | 6 | ||
H2SO4 | Sulfuric acid | 1.389 | 1 | 2 |
1.389 | 1 | 3 | ||
1.542 | 1 | 4 | ||
1.542 | 1 | 5 | ||
C2H6O2S | Dimethyl sulfone | 1.411 | 1 | 2 |
1.411 | 1 | 3 | ||
C3H4O2S | 2H-Thiete-1,1-dioxide | 1.406 | 1 | 2 |
1.406 | 1 | 3 | ||
C2H6O3S | Sulfurous acid, dimethyl ester | 1.421 | 1 | 2 |
1.589 | 1 | 3 | ||
1.554 | 1 | 4 | ||
C3H8O2S | (Methylsulfonyl)ethane | 1.412 | 12 | 13 |
1.412 | 12 | 14 | ||
C4H10OS | Diethyl sulfoxide | 1.462 | 14 | 15 |