Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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BLYP/aug-cc-pVDZ
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.10 | 1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.664 | 0.154 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B5H9 | pentaborane9 | 1.192 |
Highest value | B5H9 | pentaborane9 | 1.816 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBBH | Diborane(2) | 1.528 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.481 | 1 | 2 |
B2H4 | Diborane(4) D2d | 1.633 | 1 | 2 |
B2H6+ | Diborane cation | 1.638 | 1 | 2 |
B2O2 | Diboron dioxide | 1.639 | 1 | 2 |
B5H9 | pentaborane9 | 1.192 | 1 | 2 |
1.710 | 1 | 3 | ||
1.710 | 1 | 4 | ||
1.816 | 3 | 4 | ||
1.710 | 1 | 5 | ||
1.816 | 4 | 5 | ||
1.710 | 1 | 6 | ||
1.816 | 3 | 6 | ||
1.816 | 5 | 6 | ||
B2F4 | Diboron tetrafluoride | 1.714 | 1 | 2 |
B2Cl4 | Diboron tetrachloride | 1.693 | 1 | 2 |