Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/3-21G*
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.40 | 1.45 | 1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.636 | 0.087 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NS+ | nitrogen sulfide cation | 1.446 |
Highest value | NH3S | sulfidoazane | 1.880 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NS- | nitrogen sulfide anion | 1.676 | 1 | 2 |
NS | Mononitrogen monosulfide | 1.520 | 1 | 2 |
NS+ | nitrogen sulfide cation | 1.446 | 1 | 2 |
HNS- | Sulfur imide anion | 1.750 | 1 | 2 |
HNS | Sulfur imide | 1.591 | 1 | 2 |
NH2SH | Thiohydroxylamine | 1.670 | 1 | 2 |
NH3S | sulfidoazane | 1.880 | 1 | 2 |
NNS | Nitrogen sulfide | 1.595 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.596 | 1 | 2 |
NSO | sulfinyl amidogen | 1.539 | 1 | 2 |
FNS | Thionitrosyl fluoride | 1.566 | 1 | 2 |
FSN | Thiazyl fluoride | 1.465 | 1 | 2 |
S2N2 | Disulfur dinitride | 1.690 | 1 | 3 |
1.690 | 2 | 3 | ||
1.690 | 2 | 4 | ||
1.690 | 1 | 4 | ||
CH3SO2NH2 | methanesulfonamide | 1.651 | 2 | 3 |
S4N4 | Tetrasulfur tetranitride | 1.648 | 1 | 5 |
1.648 | 2 | 5 | ||
1.648 | 3 | 6 | ||
1.648 | 4 | 6 | ||
1.648 | 4 | 7 | ||
1.648 | 1 | 7 | ||
1.648 | 3 | 8 | ||
1.648 | 2 | 8 |