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 | |||||||||||||||||||||||||||||||||||||
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1 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.79 | 1.80 | 1.80 | 1.81 | 1.81 | 1.82 | 1.82 | 1.83 | 1.83 | 1.84 | 1.84 | 1.85 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.815 | 0.011 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BClF2 | Chlorodifluoroborane | 1.798 |
Highest value | BCl | boron monochloride | 1.844 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl | boron monochloride | 1.844 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.809 | 1 | 3 |
1.809 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.810 | 1 | 2 |
1.810 | 1 | 3 | ||
1.810 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.798 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.820 | 1 | 3 |
1.820 | 1 | 4 | ||
1.820 | 2 | 5 | ||
1.820 | 2 | 6 |