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/aug-cc-pCVTZ
10 | |||||||||||||||||||||||||||||||||||||
8 | |||||||||||||||||||||||||||||||||||||
6 | |||||||||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||||||||
1.16 | 1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | 1.38 | ||||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.227 | 0.065 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.168 |
Highest value | HBHHBH | Diborane(4) C2V | 1.341 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBS | hydrogen boron sulfide | 1.168 | 1 | 2 |
HBHHBH | Diborane(4) C2V | 1.341 | 1 | 3 |
1.341 | 1 | 4 | ||
1.168 | 1 | 5 | ||
1.341 | 2 | 3 | ||
1.341 | 2 | 4 | ||
1.168 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.193 | 1 | 3 |
1.193 | 1 | 4 | ||
1.193 | 2 | 5 | ||
1.193 | 2 | 6 | ||
BH3PH3 | borane phosphine | 1.202 | 1 | 3 |
1.202 | 1 | 4 | ||
1.202 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.202 | 1 | 4 |
1.202 | 1 | 5 | ||
1.202 | 1 | 6 |