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 | |||||||||||||||||||||||||||||||
1.74 | 1.75 | 1.75 | 1.75 | 1.75 | 1.75 | 1.76 | 1.76 | 1.76 | 1.76 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.754 | 0.004 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl | boron monochloride | 1.744 |
Highest value | B2Cl4 | Diboron tetrachloride | 1.759 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl | boron monochloride | 1.744 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.750 | 1 | 3 |
1.750 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.753 | 1 | 2 |
1.753 | 1 | 3 | ||
1.753 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.756 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.759 | 1 | 3 |
1.759 | 1 | 4 | ||
1.759 | 2 | 5 | ||
1.759 | 2 | 6 |