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 |
PBEPBE/3-21G
7 | |||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | 1.40 | 1.42 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.300 | 0.053 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.241 |
Highest value | H3BO3 | Boric acid | 1.397 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.283 | 1 | 2 |
BO | boron monoxide | 1.250 | 1 | 2 |
BO+ | boron monoxide cation | 1.247 | 1 | 2 |
HBO | Boron hydride oxide | 1.241 | 1 | 3 |
BO2- | Boron dioxide anion | 1.294 | 1 | 2 |
1.294 | 1 | 3 | ||
BO2 | Boron dioxide | 1.299 | 1 | 2 |
1.299 | 1 | 3 | ||
BO2+ | Boron dioxide cation | 1.328 | 1 | 2 |
1.328 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.246 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.352 | 2 | 3 |
B2O2 | Diboron dioxide | 1.244 | 1 | 3 |
1.244 | 2 | 4 | ||
H3BO3 | Boric acid | 1.397 | 1 | 2 |
1.397 | 1 | 3 | ||
1.397 | 1 | 4 | ||
B2O3 | diboron trioxide | 1.244 | 2 | 4 |
1.244 | 3 | 5 | ||
1.331 | 1 | 2 | ||
1.331 | 1 | 3 |