Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(TQ)=FULL/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 |
---|---|
1.260 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.182 |
Highest value | B2H6+ | Diborane cation | 1.438 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.255 | 1 | 2 |
BH4 | borohydride | 1.305 | 1 | 2 |
1.305 | 1 | 3 | ||
1.201 | 1 | 4 | ||
1.201 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.182 | 1 | 2 |
HBBH | Diborane(2) | 1.192 | 1 | 3 |
1.192 | 2 | 4 | ||
HBHHBH | Diborane(4) C2V | 1.369 | 1 | 3 |
1.369 | 1 | 4 | ||
1.189 | 1 | 5 | ||
1.369 | 2 | 3 | ||
1.369 | 2 | 4 | ||
1.189 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.215 | 1 | 3 |
1.215 | 1 | 4 | ||
1.215 | 2 | 5 | ||
1.215 | 2 | 6 | ||
CH3BH2 | methylborane | 1.213 | 2 | 6 |
1.213 | 2 | 7 | ||
B2H6 | Diborane | 1.333 | 1 | 3 |
1.333 | 1 | 4 | ||
1.205 | 1 | 5 | ||
1.205 | 1 | 6 | ||
1.333 | 2 | 3 | ||
1.333 | 2 | 4 | ||
1.205 | 2 | 7 | ||
1.205 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.273 | 1 | 3 |
1.267 | 1 | 4 | ||
1.267 | 1 | 6 | ||
1.273 | 1 | 7 | ||
1.438 | 2 | 4 | ||
1.199 | 2 | 5 | ||
1.438 | 2 | 6 | ||
1.199 | 2 | 8 | ||
BH3CO | Borane carbonyl | 1.221 | 1 | 4 |
1.221 | 1 | 5 | ||
1.221 | 1 | 6 |