Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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HF/aug-cc-pVDZ
8 | |||||||||||||||||||||||||
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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 |
---|---|
1.269 | 0.086 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | BO+ | boron monoxide cation | 1.158 |
Highest value | BO2 | Boron dioxide | 1.440 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BO- | boron monoxide anion | 1.223 | 1 | 2 |
BO | boron monoxide | 1.187 | 1 | 2 |
BO+ | boron monoxide cation | 1.158 | 1 | 2 |
HBO | Boron hydride oxide | 1.186 | 1 | 3 |
BO2- | Boron dioxide anion | 1.248 | 1 | 2 |
1.248 | 1 | 3 | ||
BO2 | Boron dioxide | 1.440 | 1 | 2 |
1.440 | 1 | 3 | ||
BO2+ | Boron dioxide cation | 1.276 | 1 | 2 |
1.276 | 1 | 3 | ||
CH3BO | Borane, methyloxo- | 1.191 | 2 | 3 |
CH2BOH | hydroxy(methylene)borane | 1.314 | 2 | 3 |
B2O2 | Diboron dioxide | 1.181 | 1 | 3 |
1.181 | 2 | 4 | ||
H3BO3 | Boric acid | 1.361 | 1 | 2 |
1.361 | 1 | 3 | ||
1.361 | 1 | 4 | ||
B2O3 | diboron trioxide | 1.189 | 2 | 4 |
1.189 | 3 | 5 | ||
1.320 | 1 | 2 | ||
1.320 | 1 | 3 |