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(TQ)=FULL/cc-pVTZ
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 | ||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.215 | 0.052 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.164 |
Highest value | B2H6 | Diborane | 1.306 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.226 | 1 | 2 |
BH4 | borohydride | 1.280 | 1 | 2 |
1.280 | 1 | 3 | ||
1.177 | 1 | 4 | ||
1.177 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.164 | 1 | 2 |
HBBH | Diborane(2) | 1.171 | 1 | 3 |
1.171 | 2 | 4 | ||
CH2BH | methyleneborane | 1.169 | 2 | 5 |
CH3BH2 | methylborane | 1.189 | 2 | 6 |
1.189 | 2 | 7 | ||
B2H6 | Diborane | 1.306 | 1 | 3 |
1.306 | 1 | 4 | ||
1.182 | 1 | 5 | ||
1.182 | 1 | 6 | ||
1.306 | 2 | 3 | ||
1.306 | 2 | 4 | ||
1.182 | 2 | 7 | ||
1.182 | 2 | 8 | ||
BH3CO | Borane carbonyl | 1.198 | 1 | 4 |
1.198 | 1 | 5 | ||
1.198 | 1 | 6 |