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/CEP-121G
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.746 | 0.195 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B5H9 | pentaborane9 | 1.182 |
Highest value | B2+ | Boron diatomic cation | 2.257 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
B2 | Boron diatomic | 1.670 | 1 | 2 |
B2+ | Boron diatomic cation | 2.257 | 1 | 2 |
HBBH | Diborane(2) | 1.530 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.486 | 1 | 2 |
B2H4 | Diborane(4) D2d | 1.650 | 1 | 2 |
B2H6+ | Diborane cation | 1.716 | 1 | 2 |
B2O2 | Diboron dioxide | 1.630 | 1 | 2 |
B4H10 | Tetraborane(10) | 1.746 | 1 | 2 |
1.910 | 1 | 4 | ||
1.910 | 2 | 4 | ||
1.910 | 1 | 3 | ||
1.910 | 2 | 3 | ||
B5H9 | pentaborane9 | 1.722 | 1 | 6 |
1.842 | 3 | 6 | ||
1.842 | 5 | 6 | ||
1.722 | 1 | 5 | ||
1.842 | 4 | 5 | ||
1.722 | 1 | 4 | ||
1.842 | 3 | 4 | ||
1.722 | 1 | 3 | ||
1.182 | 1 | 2 | ||
B2F4 | Diboron tetrafluoride | 1.712 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.690 | 1 | 2 |