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(TQ)/aug-cc-pVDZ
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
0 | |||||||||||||||||||||||||
1.15 | 1.20 | 1.25 | 1.30 | 1.35 | 1.40 | 1.45 | 1.50 | ||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.257 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.181 |
Highest value | B2H6+ | Diborane cation | 1.438 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.254 | 1 | 2 |
BH4 | borohydride | 1.306 | 1 | 2 |
1.306 | 1 | 3 | ||
1.199 | 1 | 4 | ||
1.199 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.181 | 1 | 2 |
HBBH | Diborane(2) | 1.190 | 1 | 3 |
1.190 | 2 | 4 | ||
CH2BH | methyleneborane | 1.187 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.367 | 1 | 3 |
1.367 | 1 | 4 | ||
1.187 | 1 | 5 | ||
1.367 | 2 | 3 | ||
1.367 | 2 | 4 | ||
1.187 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.213 | 1 | 3 |
1.213 | 1 | 4 | ||
1.213 | 2 | 5 | ||
1.213 | 2 | 6 | ||
CH3BH2 | methylborane | 1.211 | 2 | 6 |
1.211 | 2 | 7 | ||
B2H6 | Diborane | 1.331 | 1 | 3 |
1.331 | 1 | 4 | ||
1.203 | 1 | 5 | ||
1.203 | 1 | 6 | ||
1.331 | 2 | 3 | ||
1.331 | 2 | 4 | ||
1.203 | 2 | 7 | ||
1.203 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.273 | 1 | 3 |
1.265 | 1 | 4 | ||
1.265 | 1 | 6 | ||
1.273 | 1 | 7 | ||
1.438 | 2 | 4 | ||
1.197 | 2 | 5 | ||
1.438 | 2 | 6 | ||
1.197 | 2 | 8 | ||
BH3CO | Borane carbonyl | 1.220 | 1 | 4 |
1.220 | 1 | 5 | ||
1.220 | 1 | 6 |