Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/daug-cc-pVDZ
7 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.495 | 0.072 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | SO3 | Sulfur trioxide | 1.444 |
Highest value | HOSH | hydrogen thioperoxide | 1.701 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
SO | Sulfur monoxide | 1.514 | 1 | 2 |
SO+ | sulfur monoxide cation | 1.446 | 1 | 2 |
HSO+ | Sulfur Monoxide, S-protonated | 1.470 | 1 | 2 |
SOH+ | Sulfur Monoxide, protonated | 1.575 | 1 | 2 |
HOSH | hydrogen thioperoxide | 1.701 | 1 | 2 |
SO2 | Sulfur dioxide | 1.462 | 1 | 2 |
1.462 | 1 | 3 | ||
SSO | Disulfur monoxide | 1.485 | 1 | 2 |
NSO | sulfinyl amidogen | 1.489 | 1 | 3 |
SO3 | Sulfur trioxide | 1.444 | 1 | 2 |
1.444 | 1 | 3 | ||
1.444 | 1 | 4 |