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/3-21G
5 | |||||||||||||||||||||||||
4 | |||||||||||||||||||||||||
3 | |||||||||||||||||||||||||
2 | |||||||||||||||||||||||||
1 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.77 | 1.78 | 1.78 | 1.79 | 1.79 | 1.80 | 1.80 | 1.81 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.782 | 0.007 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl3 | Borane, trichloro- | 1.775 |
Highest value | BCl | boron monochloride | 1.802 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl | boron monochloride | 1.802 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.779 | 1 | 3 |
1.779 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.775 | 1 | 2 |
1.775 | 1 | 3 | ||
1.775 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.780 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.785 | 1 | 3 |
1.785 | 1 | 4 | ||
1.785 | 2 | 5 | ||
1.785 | 2 | 6 |