Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/3-21G
10 | ||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.50 | 1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.770 | 0.091 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NS+ | nitrogen sulfide cation | 1.542 |
Highest value | NH3S | sulfidoazane | 1.946 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NS- | nitrogen sulfide anion | 1.812 | 1 | 2 |
NS | Mononitrogen monosulfide | 1.594 | 1 | 2 |
NS+ | nitrogen sulfide cation | 1.542 | 1 | 2 |
HNS- | Sulfur imide anion | 1.870 | 1 | 2 |
HNS | Sulfur imide | 1.705 | 1 | 2 |
NH2SH | Thiohydroxylamine | 1.843 | 1 | 2 |
NH3S | sulfidoazane | 1.946 | 1 | 2 |
NNS | Nitrogen sulfide | 1.721 | 2 | 3 |
SNO | Nitrogen oxide sulfide | 1.727 | 1 | 2 |
FNS | Thionitrosyl fluoride | 1.677 | 1 | 2 |
FSN | Thiazyl fluoride | 1.598 | 1 | 2 |
S2N2 | Disulfur dinitride | 1.835 | 1 | 3 |
1.835 | 1 | 4 | ||
1.835 | 2 | 3 | ||
1.835 | 2 | 4 | ||
CH3SO2NH2 | methanesulfonamide | 1.795 | 2 | 3 |
S4N4 | Tetrasulfur tetranitride | 1.789 | 1 | 5 |
1.789 | 1 | 7 | ||
1.789 | 2 | 5 | ||
1.789 | 2 | 8 | ||
1.789 | 3 | 6 | ||
1.789 | 3 | 8 | ||
1.789 | 4 | 6 | ||
1.789 | 4 | 7 |