Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-311+G(3df,2p)
12 | |||||||||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.60 | 1.65 | 1.70 | 1.75 | 1.80 | 1.85 | 1.90 | 1.95 | 2.00 | 2.05 | 2.10 | 2.15 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.756 | 0.097 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl+ | boron monochloride cation | 1.608 |
Highest value | BCl- | boron monochloride anion | 2.068 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl- | boron monochloride anion | 2.068 | 1 | 2 |
BCl | boron monochloride | 1.734 | 1 | 2 |
BCl+ | boron monochloride cation | 1.608 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.747 | 1 | 3 |
1.747 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.750 | 1 | 2 |
1.750 | 1 | 3 | ||
1.750 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.753 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.732 | 1 | 3 |
1.732 | 1 | 4 | ||
1.732 | 2 | 5 | ||
1.732 | 2 | 6 |