Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B3LYP/6-31G**
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.969 | 0.108 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NBr | nitrogen monobromide | 1.810 |
Highest value | BrNO | Nitrosyl bromide | 2.149 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NBr | nitrogen monobromide | 1.810 | 1 | 2 |
BrNO | Nitrosyl bromide | 2.149 | 1 | 2 |
NBr3 | Nitrogen Tribromide | 1.962 | 1 | 2 |
1.962 | 1 | 3 | ||
1.962 | 1 | 4 |