Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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B2PLYP=FULLultrafine/cc-pVTZ
25 | |||||||||||||||||||||||||||||||
20 | |||||||||||||||||||||||||||||||
15 | |||||||||||||||||||||||||||||||
10 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.209 | 0.038 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.166 |
Highest value | B2H6 | Diborane | 1.308 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBS | hydrogen boron sulfide | 1.166 | 1 | 2 |
BH2NH2 | Boranamine | 1.189 | 1 | 3 |
1.189 | 1 | 4 | ||
B2H6 | Diborane | 1.308 | 1 | 3 |
1.308 | 1 | 4 | ||
1.182 | 1 | 5 | ||
1.182 | 1 | 6 | ||
1.308 | 2 | 3 | ||
1.308 | 2 | 4 | ||
1.182 | 2 | 7 | ||
1.182 | 2 | 8 | ||
BH3NH3 | borane ammonia | 1.204 | 1 | 3 |
1.204 | 1 | 4 | ||
1.204 | 1 | 5 | ||
BH3PH3 | borane phosphine | 1.201 | 1 | 3 |
1.201 | 1 | 4 | ||
1.201 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.201 | 1 | 4 |
1.201 | 1 | 5 | ||
1.201 | 1 | 6 | ||
NH2BHNH2 | diaminoborane | 1.191 | 1 | 2 |
B12H12-- | Dodecahydrododecaborate(2-) | 1.198 | 1 | 13 |
1.198 | 2 | 14 | ||
1.198 | 3 | 15 | ||
1.198 | 4 | 16 | ||
1.198 | 5 | 17 | ||
1.198 | 6 | 18 | ||
1.198 | 7 | 19 | ||
1.198 | 8 | 20 | ||
1.198 | 9 | 21 | ||
1.198 | 10 | 22 | ||
1.198 | 11 | 23 | ||
1.198 | 12 | 24 |