Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP/6-31G**
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
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2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.793 | 0.093 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NCl | nitrogen monochloride | 1.649 |
Highest value | ClNO | Nitrosyl chloride | 2.010 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NCl | nitrogen monochloride | 1.649 | 1 | 2 |
NH2Cl | chloramine | 1.770 | 1 | 2 |
ClNO | Nitrosyl chloride | 2.010 | 1 | 2 |
NHCl2 | dichloroamine | 1.774 | 1 | 3 |
1.774 | 1 | 4 | ||
NCl3 | nitrogen trichloride | 1.789 | 1 | 2 |
1.789 | 1 | 3 | ||
1.789 | 1 | 4 |