Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CISD/cc-pVDZ
30 | |||||||||||||||||||||||||
25 | |||||||||||||||||||||||||
20 | |||||||||||||||||||||||||
15 | |||||||||||||||||||||||||
10 | |||||||||||||||||||||||||
5 | |||||||||||||||||||||||||
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 |
---|---|
1.256 | 0.073 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.178 |
Highest value | B2H6+ | Diborane cation | 1.448 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH4- | borohydride anion | 1.253 | 1 | 2 |
1.253 | 1 | 3 | ||
1.253 | 1 | 4 | ||
1.253 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.178 | 1 | 2 |
HBS | hydrogen boron sulfide | 1.183 | 1 | 2 |
HBBH | Diborane(2) | 1.188 | 1 | 3 |
1.188 | 2 | 4 | ||
HBNH | Boranimine | 1.179 | 1 | 3 |
B2H4 | Diborane(4) D2d | 1.211 | 1 | 3 |
1.211 | 1 | 4 | ||
1.211 | 2 | 5 | ||
1.211 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.206 | 1 | 3 |
1.206 | 1 | 4 | ||
B2H6 | Diborane | 1.330 | 1 | 3 |
1.330 | 1 | 4 | ||
1.201 | 1 | 5 | ||
1.201 | 1 | 6 | ||
1.330 | 2 | 3 | ||
1.330 | 2 | 4 | ||
1.201 | 2 | 7 | ||
1.201 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.270 | 1 | 3 |
1.260 | 1 | 4 | ||
1.260 | 1 | 6 | ||
1.270 | 1 | 7 | ||
1.448 | 2 | 4 | ||
1.193 | 2 | 5 | ||
1.448 | 2 | 6 | ||
1.193 | 2 | 8 | ||
BH3PH3 | borane phosphine | 1.218 | 1 | 3 |
1.218 | 1 | 4 | ||
1.218 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.215 | 1 | 4 |
1.215 | 1 | 5 | ||
1.215 | 1 | 6 | ||
B5H9 | pentaborane9 | 1.191 | 3 | 7 |
1.354 | 3 | 11 | ||
1.354 | 3 | 14 | ||
1.191 | 4 | 8 | ||
1.354 | 4 | 11 | ||
1.354 | 4 | 12 | ||
1.191 | 5 | 9 | ||
1.354 | 5 | 12 | ||
1.354 | 5 | 13 | ||
1.191 | 6 | 10 | ||
1.354 | 6 | 13 | ||
1.354 | 6 | 14 |