Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYPultrafine/Def2TZVPP
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
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 |
---|---|
1.468 | 0.063 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO+ | sulfur monoxide cation | 1.422 |
Highest value | HOSH | hydrogen thioperoxide | 1.674 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.490 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.422 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.437 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.538 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.674 | 1 | 2 |
SO2 | Sulfur dioxide | 1.438 | 1 | 2 |
1.438 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.461 | 1 | 2 |
NSO | sulfinyl amidogen | 1.460 | 1 | 3 |
SO3 | Sulfur trioxide | 1.427 | 1 | 2 |
1.427 | 1 | 3 | ||
1.427 | 1 | 4 | ||
CH3SOCH3 | Dimethyl sulfoxide | 1.489 | 1 | 2 |
C2H6O2S | Dimethyl sulfone | 1.443 | 1 | 2 |
1.443 | 1 | 3 |