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)/6-31+G**
12 | ||||||||||||||||||||||||||||||||||
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 | ||||||||||||||||||||||||
bond lengths (Å) |
Average bond length | Standard deviation |
---|---|
1.226 | 0.059 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.166 |
Highest value | HBHHBH | Diborane(4) C2V | 1.338 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.230 | 1 | 2 |
BH4 | borohydride | 1.281 | 1 | 2 |
1.281 | 1 | 3 | ||
1.181 | 1 | 4 | ||
1.181 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.166 | 1 | 2 |
HBBH | Diborane(2) | 1.174 | 1 | 3 |
1.174 | 2 | 4 | ||
CH2BH | methyleneborane | 1.172 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.338 | 1 | 3 |
1.338 | 1 | 4 | ||
1.173 | 1 | 5 | ||
1.338 | 2 | 3 | ||
1.338 | 2 | 4 | ||
1.173 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.195 | 1 | 3 |
1.195 | 1 | 4 | ||
1.195 | 2 | 5 | ||
1.195 | 2 | 6 | ||
CH3BH2 | methylborane | 1.193 | 2 | 6 |
1.193 | 2 | 7 | ||
B2H6 | Diborane | 1.308 | 1 | 3 |
1.308 | 1 | 4 | ||
1.186 | 1 | 5 | ||
1.186 | 1 | 6 | ||
1.308 | 2 | 3 | ||
1.308 | 2 | 4 | ||
1.186 | 2 | 7 | ||
1.186 | 2 | 8 | ||
BH3PH3 | borane phosphine | 1.204 | 1 | 3 |
1.204 | 1 | 4 | ||
1.204 | 1 | 5 | ||
BH3CO | Borane carbonyl | 1.203 | 1 | 4 |
1.203 | 1 | 5 | ||
1.203 | 1 | 6 |