Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/3-21G*
10 | |||||||||||||||||||||||||
8 | |||||||||||||||||||||||||
6 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
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 |
---|---|
1.619 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NS+ | nitrogen sulfide cation | 1.452 |
Highest value | HNS- | Sulfur imide anion | 1.731 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NS- | nitrogen sulfide anion | 1.657 | 1 | 2 |
NS | Mononitrogen monosulfide | 1.534 | 1 | 2 |
NS+ | nitrogen sulfide cation | 1.452 | 1 | 2 |
HNS- | Sulfur imide anion | 1.731 | 1 | 2 |
HNS | Sulfur imide | 1.589 | 1 | 2 |
NNS | Nitrogen sulfide | 1.569 | 2 | 3 |
FNS | Thionitrosyl fluoride | 1.566 | 1 | 2 |
FSN | Thiazyl fluoride | 1.467 | 1 | 2 |
S2N2 | Disulfur dinitride | 1.680 | 1 | 3 |
1.680 | 1 | 4 | ||
1.680 | 2 | 3 | ||
1.680 | 2 | 4 | ||
CH3SO2NH2 | methanesulfonamide | 1.632 | 2 | 3 |
S4N4 | Tetrasulfur tetranitride | 1.636 | 1 | 5 |
1.636 | 1 | 7 | ||
1.636 | 2 | 5 | ||
1.636 | 2 | 8 | ||
1.636 | 3 | 6 | ||
1.636 | 3 | 8 | ||
1.636 | 4 | 6 | ||
1.636 | 4 | 7 |