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)/3-21G
5 | |||||||||||||||||||||||||||||||
4 | |||||||||||||||||||||||||||||||
3 | |||||||||||||||||||||||||||||||
2 | |||||||||||||||||||||||||||||||
1 | |||||||||||||||||||||||||||||||
0 | |||||||||||||||||||||||||||||||
1.18 | 1.20 | 1.22 | 1.24 | 1.26 | 1.28 | 1.30 | 1.32 | 1.34 | 1.36 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.261 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | B2H6 | Diborane | 1.199 |
Highest value | B2H6 | Diborane | 1.324 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.260 | 1 | 2 |
B2H6 | Diborane | 1.324 | 1 | 3 |
1.324 | 2 | 3 | ||
1.324 | 2 | 4 | ||
1.324 | 1 | 4 | ||
1.199 | 1 | 5 | ||
1.199 | 1 | 6 | ||
1.199 | 2 | 7 | ||
1.199 | 2 | 8 |