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=FULLultrafine/cc-pVTZ
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.822 | 0.106 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NH2Cl | chloramine | 1.760 |
Highest value | ClNO | Nitrosyl chloride | 2.005 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NH2Cl | chloramine | 1.760 | 1 | 2 |
ClNO | Nitrosyl chloride | 2.005 | 1 | 2 |
NHCl2 | dichloroamine | 1.762 | 1 | 3 |
1.762 | 1 | 4 |