Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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CCSD(T)/daug-cc-pVDZ
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 |
---|---|
1.246 | 0.067 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.185 |
Highest value | B2H6+ | Diborane cation | 1.437 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBS | hydrogen boron sulfide | 1.185 | 1 | 2 |
HBBH | Diborane(2) | 1.189 | 1 | 3 |
1.189 | 2 | 4 | ||
B2H4 | Diborane(4) D2d | 1.212 | 1 | 3 |
1.212 | 1 | 4 | ||
1.212 | 2 | 5 | ||
1.212 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.208 | 1 | 3 |
1.208 | 1 | 4 | ||
B2H6 | Diborane | 1.329 | 1 | 3 |
1.329 | 1 | 4 | ||
1.202 | 1 | 5 | ||
1.202 | 1 | 6 | ||
1.329 | 2 | 3 | ||
1.329 | 2 | 4 | ||
1.202 | 2 | 7 | ||
1.202 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.272 | 1 | 3 |
1.264 | 1 | 4 | ||
1.264 | 1 | 6 | ||
1.272 | 1 | 7 | ||
1.437 | 2 | 4 | ||
1.196 | 2 | 5 | ||
1.437 | 2 | 6 | ||
1.196 | 2 | 8 | ||
BH3PH3 | borane phosphine | 1.221 | 1 | 3 |
1.221 | 1 | 4 | ||
1.221 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.220 | 1 | 4 |
1.220 | 1 | 5 | ||
1.220 | 1 | 6 |