Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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LSDA/cc-pVDZ
30 | ||||||||||||||||||||||||||||||||||||||||
25 | ||||||||||||||||||||||||||||||||||||||||
20 | ||||||||||||||||||||||||||||||||||||||||
15 | ||||||||||||||||||||||||||||||||||||||||
10 | ||||||||||||||||||||||||||||||||||||||||
5 | ||||||||||||||||||||||||||||||||||||||||
0 | ||||||||||||||||||||||||||||||||||||||||
1.18 | 1.20 | 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 |
---|---|
1.259 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBNH | Boranimine | 1.189 |
Highest value | B4H10 | Tetraborane(10) | 1.408 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.277 | 1 | 2 |
BH2- | boron dihydride anion | 1.236 | 1 | 2 |
1.236 | 1 | 3 | ||
BH2 | boron dihydride | 1.215 | 1 | 2 |
1.215 | 1 | 3 | ||
BH2+ | Boron dihydride cation | 1.207 | 1 | 2 |
1.207 | 1 | 3 | ||
BH3 | boron trihydride | 1.215 | 1 | 2 |
1.215 | 1 | 3 | ||
1.215 | 1 | 4 | ||
BH4- | borohydride anion | 1.252 | 1 | 2 |
1.252 | 1 | 3 | ||
1.252 | 1 | 4 | ||
1.252 | 1 | 5 | ||
BH4 | borohydride | 1.306 | 1 | 2 |
1.306 | 1 | 3 | ||
1.206 | 1 | 4 | ||
1.206 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.191 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.196 | 1 | 2 |
HBNH | Boranimine | 1.189 | 1 | 3 |
CH2BH | methyleneborane | 1.195 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.367 | 1 | 3 |
1.367 | 2 | 3 | ||
1.367 | 2 | 4 | ||
1.367 | 1 | 4 | ||
1.195 | 1 | 5 | ||
1.195 | 2 | 6 | ||
LiBH4 | Lithium borohydride | 1.214 | 2 | 3 |
1.258 | 2 | 4 | ||
1.258 | 2 | 5 | ||
1.258 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.222 | 1 | 3 |
1.222 | 1 | 4 | ||
1.222 | 2 | 5 | ||
1.222 | 2 | 6 | ||
CH3BH2 | methylborane | 1.220 | 2 | 6 |
1.220 | 2 | 7 | ||
B2H6 | Diborane | 1.328 | 1 | 3 |
1.328 | 2 | 3 | ||
1.328 | 2 | 4 | ||
1.328 | 1 | 4 | ||
1.211 | 1 | 5 | ||
1.211 | 1 | 6 | ||
1.211 | 2 | 7 | ||
1.211 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.230 | 1 | 3 |
1.230 | 1 | 4 | ||
1.230 | 1 | 5 | ||
BHF2 | Difluoroborane | 1.211 | 1 | 2 |
BHCl2 | Borane, dichloro- | 1.208 | 1 | 2 |
BH3CO | Borane carbonyl | 1.227 | 1 | 4 |
1.227 | 1 | 5 | ||
1.227 | 1 | 6 | ||
B4H10 | Tetraborane(10) | 1.204 | 1 | 5 |
1.204 | 2 | 6 | ||
1.408 | 3 | 7 | ||
1.284 | 1 | 7 | ||
1.284 | 1 | 8 | ||
1.408 | 4 | 8 | ||
1.408 | 4 | 9 | ||
1.284 | 2 | 9 | ||
1.284 | 2 | 10 | ||
1.408 | 3 | 10 | ||
1.219 | 3 | 11 | ||
1.211 | 3 | 12 | ||
1.219 | 4 | 13 | ||
1.211 | 4 | 14 | ||
B5H9 | pentaborane9 | 1.204 | 3 | 7 |
1.204 | 4 | 8 | ||
1.204 | 5 | 9 | ||
1.204 | 6 | 10 | ||
1.359 | 4 | 11 | ||
1.359 | 3 | 11 | ||
1.359 | 4 | 12 | ||
1.359 | 5 | 12 | ||
1.359 | 5 | 13 | ||
1.359 | 6 | 13 | ||
1.359 | 6 | 14 | ||
1.359 | 3 | 14 | ||
B3N3H6 | borazine | 1.215 | 4 | 10 |
1.215 | 5 | 11 | ||
1.215 | 6 | 12 |