Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCD/3-21G
6 | ||||||||||||||||||||||||||||||||||
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0 | ||||||||||||||||||||||||||||||||||
1.22 | 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 |
---|---|
1.297 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B2O3 | diboron trioxide | 1.231 |
Highest value | H3BO3 | Boric acid | 1.393 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.272 | 1 | 2 |
BO | boron monoxide | 1.233 | 1 | 2 |
BO+ | boron monoxide cation | 1.237 | 1 | 2 |
HBO | Boron hydride oxide | 1.232 | 1 | 3 |
BO2- | Boron dioxide anion | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
BO2+ | Boron dioxide cation | 1.308 | 1 | 2 |
1.308 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.236 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.354 | 2 | 3 |
H3BO3 | Boric acid | 1.393 | 1 | 2 |
1.393 | 1 | 3 | ||
1.393 | 1 | 4 | ||
B2O3 | diboron trioxide | 1.231 | 2 | 4 |
1.231 | 3 | 5 | ||
1.333 | 1 | 2 | ||
1.333 | 1 | 3 |