Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/aug-cc-pVTZ
16 | |||||||||||||||||||||||||
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10 | |||||||||||||||||||||||||
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6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
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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 |
---|---|
1.482 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO2F2 | Sulfuryl fluoride | 1.410 |
Highest value | HOSH | hydrogen thioperoxide | 1.675 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.493 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.434 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.452 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.549 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.675 | 1 | 2 |
SO2 | Sulfur dioxide | 1.434 | 1 | 2 |
1.434 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.469 | 1 | 2 |
NSO | sulfinyl amidogen | 1.465 | 1 | 3 |
ClSO | Sulfur chloride oxide | 1.476 | 2 | 3 |
SO2H+ | protonated sulfur dioxide | 1.536 | 1 | 2 |
1.421 | 1 | 3 | ||
SO3 | Sulfur trioxide | 1.431 | 1 | 2 |
1.431 | 1 | 3 | ||
1.431 | 1 | 4 | ||
F2SO | Thionyl Fluoride | 1.431 | 1 | 2 |
SOCl2 | thionyl chloride | 1.443 | 1 | 2 |
H2SO3 | Sulfurous acid | 1.465 | 1 | 2 |
1.625 | 1 | 3 | ||
1.625 | 1 | 4 | ||
SO2F2 | Sulfuryl fluoride | 1.410 | 1 | 2 |
1.410 | 1 | 3 | ||
C2H6O2S | Dimethyl sulfone | 1.452 | 1 | 2 |
1.452 | 1 | 3 | ||
MgSO4 | Magnesium Sulfate | 1.588 | 2 | 3 |
1.588 | 2 | 4 | ||
1.441 | 2 | 5 | ||
1.441 | 2 | 6 |