Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B1B95/STO-3G
6 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.852 | 0.070 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NCl+ | nitrogen monochloride cation | 1.700 |
Highest value | ClNO2 | Nitryl chloride | 1.968 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NCl | nitrogen monochloride | 1.787 | 1 | 2 |
NCl+ | nitrogen monochloride cation | 1.700 | 1 | 2 |
NH2Cl | chloramine | 1.839 | 1 | 2 |
ClNO | Nitrosyl chloride | 1.943 | 1 | 2 |
NHCl2 | dichloroamine | 1.849 | 1 | 3 |
1.849 | 1 | 4 | ||
NCl3 | nitrogen trichloride | 1.862 | 1 | 2 |
1.862 | 1 | 3 | ||
1.862 | 1 | 4 | ||
ClNO2 | Nitryl chloride | 1.968 | 1 | 2 |