Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/aug-cc-pVQZ
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
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 |
---|---|
1.676 | 0.252 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBHHBH | Diborane(4) C2V | 1.466 |
Highest value | B2+ | Boron diatomic cation | 2.164 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
B2 | Boron diatomic | 1.594 | 1 | 2 |
B2+ | Boron diatomic cation | 2.164 | 1 | 2 |
HBBH | Diborane(2) | 1.511 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.466 | 1 | 2 |
B2H4 | Diborane(4) D2d | 1.647 | 1 | 2 |