Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B97D3/6-31G*
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1.12 | 1.14 | 1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | ||||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.243 | 0.064 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B3N3H6 | borazine | 1.122 |
Highest value | B5H9 | pentaborane9 | 1.357 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH- | boron monohydride anion | 1.321 | 1 | 2 |
BH | Boron monohydride | 1.256 | 1 | 2 |
BH+ | boron monohydride cation | 1.224 | 1 | 2 |
BH2- | boron dihydride anion | 1.226 | 1 | 2 |
1.226 | 1 | 3 | ||
BH2 | boron dihydride | 1.204 | 1 | 2 |
1.204 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.185 | 1 | 2 |
1.185 | 1 | 3 | ||
BH3- | boron trihydride anion | 1.236 | 1 | 2 |
1.236 | 1 | 3 | ||
1.236 | 1 | 4 | ||
BH3 | boron trihydride | 1.202 | 1 | 2 |
1.202 | 1 | 3 | ||
1.202 | 1 | 4 | ||
BH4- | borohydride anion | 1.253 | 1 | 2 |
1.253 | 1 | 3 | ||
1.253 | 1 | 4 | ||
1.253 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.181 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.183 | 1 | 2 |
HBBH | Diborane(2) | 1.186 | 1 | 3 |
1.186 | 2 | 4 | ||
HBNH | Boranimine | 1.179 | 1 | 3 |
HBHHBH | Diborane(4) C2V | 1.346 | 1 | 3 |
1.346 | 2 | 3 | ||
1.346 | 2 | 4 | ||
1.346 | 1 | 4 | ||
1.184 | 1 | 5 | ||
1.184 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.206 | 2 | 3 |
1.259 | 2 | 4 | ||
1.259 | 2 | 5 | ||
1.259 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.209 | 1 | 3 |
1.209 | 1 | 4 | ||
1.209 | 2 | 5 | ||
1.209 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.205 | 1 | 3 |
1.205 | 1 | 4 | ||
B2H6 | Diborane | 1.328 | 2 | 3 |
1.328 | 1 | 3 | ||
1.328 | 1 | 4 | ||
1.328 | 2 | 4 | ||
1.198 | 1 | 5 | ||
1.198 | 1 | 6 | ||
1.198 | 2 | 7 | ||
1.198 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.252 | 1 | 3 |
1.324 | 1 | 4 | ||
1.325 | 2 | 4 | ||
1.218 | 2 | 5 | ||
1.325 | 2 | 6 | ||
1.324 | 1 | 6 | ||
1.219 | 1 | 7 | ||
1.252 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.220 | 1 | 3 |
1.220 | 1 | 4 | ||
1.220 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.218 | 1 | 3 |
1.218 | 1 | 4 | ||
1.218 | 1 | 5 | ||
BHF2 | Difluoroborane | 1.199 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.193 | 1 | 2 |
BH3CO | Borane carbonyl | 1.219 | 1 | 4 |
1.219 | 1 | 5 | ||
1.219 | 1 | 6 | ||
B5H9 | pentaborane9 | 1.193 | 3 | 7 |
1.193 | 4 | 8 | ||
1.193 | 5 | 9 | ||
1.193 | 6 | 10 | ||
1.357 | 4 | 11 | ||
1.357 | 3 | 11 | ||
1.357 | 4 | 12 | ||
1.357 | 5 | 12 | ||
1.357 | 5 | 13 | ||
1.357 | 6 | 13 | ||
1.357 | 6 | 14 | ||
1.357 | 3 | 14 | ||
B3N3H6 | borazine | 1.122 | 4 | 10 |
1.122 | 5 | 11 | ||
1.122 | 6 | 12 |