Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/3-21G*
14 | ||||||||||||||||||||||||||||
12 | ||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.00 | 1.20 | 1.40 | 1.60 | 1.80 | 2.00 | 2.20 | 2.40 | 2.60 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.749 | 0.215 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B5H9 | pentaborane9 | 1.189 |
Highest value | B2+ | Boron diatomic cation | 2.388 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
B2 | Boron diatomic | 1.627 | 1 | 2 |
B2+ | Boron diatomic cation | 2.388 | 1 | 2 |
HBBH | Diborane(2) | 1.530 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.482 | 1 | 2 |
B2H4 | Diborane(4) D2d | 1.658 | 1 | 2 |
B2H6+ | Diborane cation | 1.705 | 1 | 2 |
B4H10 | Tetraborane(10) | 1.739 | 1 | 2 |
1.882 | 1 | 3 | ||
1.882 | 2 | 3 | ||
1.882 | 1 | 4 | ||
1.882 | 2 | 4 | ||
B5H9 | pentaborane9 | 1.189 | 1 | 2 |
1.717 | 1 | 3 | ||
1.717 | 1 | 4 | ||
1.830 | 3 | 4 | ||
1.717 | 1 | 5 | ||
1.830 | 4 | 5 | ||
1.717 | 1 | 6 | ||
1.830 | 3 | 6 | ||
1.830 | 5 | 6 | ||
B2Cl4 | Diboron tetrachloride | 1.692 | 1 | 2 |