Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
B3LYP/6-311+G(3df,2p)
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.787 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NCl | nitrogen monochloride | 1.616 |
Highest value | ClNO | Nitrosyl chloride | 1.991 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NCl | nitrogen monochloride | 1.616 | 1 | 2 |
NH2Cl | chloramine | 1.757 | 1 | 2 |
ClNO | Nitrosyl chloride | 1.991 | 1 | 2 |
NHCl2 | dichloroamine | 1.760 | 1 | 3 |
1.760 | 1 | 4 | ||
NCl3 | nitrogen trichloride | 1.771 | 1 | 2 |
1.771 | 1 | 3 | ||
1.771 | 1 | 4 | ||
ClNO2 | Nitryl chloride | 1.888 | 1 | 2 |