Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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M06-2X/6-31G
5 | |||||||||||||||||||||||||
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3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
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 |
---|---|
1.838 | 0.076 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BrO+ | Bromine monoxide cation | 1.733 |
Highest value | BrO- | Bromine monoxide anion | 1.976 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BrO- | Bromine monoxide anion | 1.976 | 1 | 2 |
BrO | Bromine monoxide | 1.849 | 1 | 2 |
BrO+ | Bromine monoxide cation | 1.733 | 1 | 2 |
HOBr | Hypobromous acid | 1.907 | 2 | 3 |
HOBr+ | Hypobromous acid cation | 1.797 | 2 | 3 |
OBrO | Bromine dioxide radical | 1.778 | 1 | 2 |
1.778 | 1 | 3 | ||
BrONO2 | Bromine nitrate | 1.887 | 1 | 2 |