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/6-31G*
10 | ||||||||||||||||||||||||||||||||||||||||
8 | ||||||||||||||||||||||||||||||||||||||||
6 | ||||||||||||||||||||||||||||||||||||||||
4 | ||||||||||||||||||||||||||||||||||||||||
2 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.20 | 1.30 | 1.40 | 1.50 | 1.60 | 1.70 | 1.80 | 1.90 | 2.00 | 2.10 | 2.20 | 2.30 | 2.40 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.331 | 0.243 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B2O2 | Diboron dioxide | 1.213 |
Highest value | HBO | Boron hydride oxide | 2.389 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.254 | 1 | 2 |
BO | boron monoxide | 1.218 | 1 | 2 |
BO+ | boron monoxide cation | 1.221 | 1 | 2 |
HBO | Boron hydride oxide | 2.389 | 1 | 3 |
BO2- | Boron dioxide anion | 1.269 | 1 | 2 |
1.269 | 1 | 3 | ||
BO2 | Boron dioxide | 1.274 | 1 | 2 |
1.274 | 1 | 3 | ||
BO2+ | Boron dioxide cation | 1.294 | 1 | 2 |
1.294 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.217 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.334 | 2 | 3 |
B2O2 | Diboron dioxide | 1.213 | 1 | 3 |
1.213 | 2 | 4 | ||
H3BO3 | Boric acid | 1.375 | 1 | 2 |
1.375 | 1 | 3 | ||
1.375 | 1 | 4 | ||
B2O3 | diboron trioxide | 1.217 | 2 | 4 |
1.217 | 3 | 5 | ||
1.335 | 1 | 2 | ||
1.335 | 1 | 3 |