Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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QCISD/daug-cc-pVTZ
6 | |||||||||||||||||||||||||||||||
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.17 | 1.18 | 1.18 | 1.19 | 1.19 | 1.20 | 1.20 | 1.21 | 1.21 | 1.22 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.196 | 0.012 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBS | hydrogen boron sulfide | 1.172 |
Highest value | BH3PH3 | borane phosphine | 1.207 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
HBS | hydrogen boron sulfide | 1.172 | 1 | 2 |
HBBH | Diborane(2) | 1.175 | 1 | 3 |
1.175 | 2 | 4 | ||
B2H4 | Diborane(4) D2d | 1.197 | 1 | 3 |
1.197 | 1 | 4 | ||
1.197 | 2 | 5 | ||
1.197 | 2 | 6 | ||
BH2NH2 | Boranamine | 1.194 | 1 | 3 |
1.194 | 1 | 4 | ||
BH3PH3 | borane phosphine | 1.207 | 1 | 3 |
1.207 | 1 | 4 | ||
1.207 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.205 | 1 | 4 |
1.205 | 1 | 5 | ||
1.205 | 1 | 6 |