Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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wB97X-D/STO-3G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.78 | 1.80 | 1.82 | 1.84 | 1.86 | 1.88 | 1.90 | 1.92 | 1.94 | 1.96 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.855 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NCl | nitrogen monochloride | 1.789 |
Highest value | ClNO | Nitrosyl chloride | 1.935 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NCl | nitrogen monochloride | 1.789 | 1 | 2 |
NH2Cl | chloramine | 1.838 | 1 | 2 |
ClNO | Nitrosyl chloride | 1.935 | 1 | 2 |
NHCl2 | dichloroamine | 1.847 | 1 | 3 |
1.847 | 1 | 4 | ||
NCl3 | nitrogen trichloride | 1.861 | 1 | 2 |
1.861 | 1 | 3 | ||
1.861 | 1 | 4 |