Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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mPW1PW91/3-21G
5 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
3 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
1 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.76 | 1.77 | 1.77 | 1.78 | 1.78 | 1.79 | 1.79 | 1.80 | 1.80 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.773 | 0.008 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BCl3 | Borane, trichloro- | 1.766 |
Highest value | BCl | boron monochloride | 1.796 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BCl | boron monochloride | 1.796 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.770 | 1 | 3 |
1.770 | 1 | 4 | ||
BCl3 | Borane, trichloro- | 1.766 | 1 | 2 |
1.766 | 1 | 3 | ||
1.766 | 1 | 4 | ||
BClF2 | Chlorodifluoroborane | 1.770 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.775 | 1 | 3 |
1.775 | 1 | 4 | ||
1.775 | 2 | 5 | ||
1.775 | 2 | 6 |