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/CEP-31G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | 2.20 | 2.25 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
2.047 | 0.077 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | NBr | nitrogen monobromide | 1.926 |
Highest value | BrNO | Nitrosyl bromide | 2.169 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
NBr | nitrogen monobromide | 1.926 | 1 | 2 |
BrNO | Nitrosyl bromide | 2.169 | 1 | 2 |
NBr3 | Nitrogen Tribromide | 2.046 | 1 | 2 |
2.046 | 1 | 3 | ||
2.046 | 1 | 4 |