Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULL/STO-3G
5 | ||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||
1.77 | 1.78 | 1.78 | 1.79 | 1.79 | 1.80 | 1.80 | 1.81 | 1.81 | 1.82 | 1.82 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.783 | 0.013 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl3 | Borane, trichloro- | 1.777 |
Highest value | BClF2 | Chlorodifluoroborane | 1.819 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl3 | Borane, trichloro- | 1.777 | 1 | 2 |
1.777 | 1 | 3 | ||
1.777 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.819 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.780 | 1 | 3 |
1.780 | 1 | 4 | ||
1.780 | 2 | 5 | ||
1.780 | 2 | 6 |