Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVQZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.599 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FSN | Thiazyl fluoride | 1.451 |
Highest value | NH2SH | Thiohydroxylamine | 1.724 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NS- | nitrogen sulfide anion | 1.594 | 1 | 2 |
NS | Mononitrogen monosulfide | 1.504 | 1 | 2 |
HNS- | Sulfur imide anion | 1.681 | 1 | 2 |
HNS | Sulfur imide | 1.579 | 1 | 2 |
NH2SH | Thiohydroxylamine | 1.724 | 1 | 2 |
NNS | Nitrogen sulfide | 1.591 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.592 | 1 | 2 |
NSO | sulfinyl amidogen | 1.510 | 1 | 2 |
FNS | Thionitrosyl fluoride | 1.554 | 1 | 2 |
FSN | Thiazyl fluoride | 1.451 | 1 | 2 |
S2N2 | Disulfur dinitride | 1.653 | 1 | 3 |
1.653 | 2 | 3 | ||
1.653 | 1 | 4 | ||
1.653 | 2 | 4 |