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/3-21G*
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.55 | 1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.782 | 0.096 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NCl+ | nitrogen monochloride cation | 1.585 |
Highest value | ClNO | Nitrosyl chloride | 1.979 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NCl- | nitrogen monochloride anion | 1.798 | 1 | 2 |
NCl | nitrogen monochloride | 1.697 | 1 | 2 |
NCl+ | nitrogen monochloride cation | 1.585 | 1 | 2 |
NH2Cl | chloramine | 1.772 | 1 | 2 |
ClNO | Nitrosyl chloride | 1.979 | 1 | 2 |
NHCl2 | dichloroamine | 1.785 | 1 | 3 |
1.785 | 1 | 4 | ||
NCl3 | nitrogen trichloride | 1.764 | 1 | 2 |
1.764 | 1 | 3 | ||
1.764 | 1 | 4 | ||
ClNO2 | Nitryl chloride | 1.909 | 1 | 2 |