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 |
CCSD(T)/6-311G**
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 |
---|---|
1.232 | 0.066 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.170 |
Highest value | B2H6+ | Diborane cation | 1.426 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.240 | 1 | 2 |
HBO | Boron hydride oxide | 1.170 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.174 | 1 | 2 |
HBBH | Diborane(2) | 1.178 | 1 | 3 |
1.178 | 2 | 4 | ||
HBNH | Boranimine | 1.172 | 1 | 3 |
B2H4 | Diborane(4) D2d | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 2 | 5 | ||
1.202 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.197 | 1 | 3 |
1.197 | 1 | 4 | ||
B2H6 | Diborane | 1.321 | 1 | 3 |
1.321 | 1 | 4 | ||
1.192 | 1 | 5 | ||
1.192 | 1 | 6 | ||
1.321 | 2 | 3 | ||
1.321 | 2 | 4 | ||
1.192 | 2 | 7 | ||
1.192 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.262 | 1 | 3 |
1.256 | 1 | 4 | ||
1.256 | 1 | 6 | ||
1.263 | 1 | 7 | ||
1.426 | 2 | 4 | ||
1.186 | 2 | 5 | ||
1.426 | 2 | 6 | ||
1.186 | 2 | 8 | ||
BH3PH3 | borane phosphine | 1.209 | 1 | 3 |
1.209 | 1 | 4 | ||
1.209 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.208 | 1 | 4 |
1.208 | 1 | 5 | ||
1.208 | 1 | 6 |