Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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ROHF/cc-pVDZ
10 | ||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | 1.55 | ||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.252 | 0.080 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBBH | Diborane(2) | 1.179 |
Highest value | B2H6+ | Diborane cation | 1.477 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH2- | boron dihydride anion | 1.228 | 1 | 2 |
1.228 | 1 | 3 | ||
BH2 | boron dihydride | 1.196 | 1 | 2 |
1.196 | 1 | 3 | ||
BH4- | borohydride anion | 1.254 | 1 | 2 |
1.254 | 1 | 3 | ||
1.254 | 1 | 4 | ||
1.254 | 1 | 5 | ||
BH4 | borohydride | 1.298 | 1 | 2 |
1.298 | 1 | 3 | ||
1.191 | 1 | 4 | ||
1.191 | 1 | 5 | ||
HBBH | Diborane(2) | 1.179 | 1 | 3 |
1.179 | 2 | 4 | ||
B2H6+ | Diborane cation | 1.264 | 1 | 3 |
1.248 | 1 | 4 | ||
1.248 | 1 | 6 | ||
1.264 | 1 | 7 | ||
1.477 | 2 | 4 | ||
1.182 | 2 | 5 | ||
1.477 | 2 | 6 | ||
1.182 | 2 | 8 |