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)=FULL/aug-cc-pVTZ
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 |
---|---|
1.605 | 0.077 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | FSN | Thiazyl fluoride | 1.454 |
Highest value | NH2SH | Thiohydroxylamine | 1.729 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NS- | nitrogen sulfide anion | 1.600 | 1 | 2 |
NS | Mononitrogen monosulfide | 1.505 | 1 | 2 |
HNS- | Sulfur imide anion | 1.686 | 1 | 2 |
HNS | Sulfur imide | 1.583 | 1 | 2 |
NH2SH | Thiohydroxylamine | 1.729 | 1 | 2 |
NNS | Nitrogen sulfide | 1.593 | 2 | 3 |
NSO | sulfinyl amidogen | 1.517 | 1 | 2 |
FNS | Thionitrosyl fluoride | 1.558 | 1 | 2 |
FSN | Thiazyl fluoride | 1.454 | 1 | 2 |
S2N2 | Disulfur dinitride | 1.659 | 1 | 3 |
1.659 | 1 | 4 | ||
1.659 | 2 | 3 | ||
1.659 | 2 | 4 |