Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Geometry > Calculated geometry > One type of bond |
QCISD(TQ)=FULL/6-31G*
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 |
---|---|
1.244 | 0.061 |
Species | Name | Bond Length (Å) | |
---|---|---|---|
Lowest value | HBO | Boron hydride oxide | 1.176 |
Highest value | B2H6+ | Diborane cation | 1.358 |
Species | Name | Bond Length (Å) | Atom1 index | Atom2 index |
---|---|---|---|---|
BH | Boron monohydride | 1.245 | 1 | 2 |
BH4 | borohydride | 1.280 | 1 | 2 |
1.280 | 1 | 3 | ||
1.190 | 1 | 4 | ||
1.190 | 1 | 5 | ||
HBO | Boron hydride oxide | 1.176 | 1 | 2 |
HBBH | Diborane(2) | 1.183 | 1 | 3 |
1.183 | 2 | 4 | ||
CH2BH | methyleneborane | 1.180 | 2 | 5 |
HBHHBH | Diborane(4) C2V | 1.345 | 1 | 3 |
1.345 | 1 | 4 | ||
1.181 | 1 | 5 | ||
1.345 | 2 | 3 | ||
1.345 | 2 | 4 | ||
1.181 | 2 | 6 | ||
B2H4 | Diborane(4) D2d | 1.204 | 1 | 3 |
1.204 | 1 | 4 | ||
1.204 | 2 | 5 | ||
1.204 | 2 | 6 | ||
CH3BH2 | methylborane | 1.202 | 2 | 6 |
1.202 | 2 | 7 | ||
B2H6 | Diborane | 1.314 | 1 | 3 |
1.314 | 1 | 4 | ||
1.194 | 1 | 5 | ||
1.194 | 1 | 6 | ||
1.314 | 2 | 3 | ||
1.314 | 2 | 4 | ||
1.194 | 2 | 7 | ||
1.194 | 2 | 8 | ||
B2H6+ | Diborane cation | 1.248 | 1 | 3 |
1.291 | 1 | 4 | ||
1.291 | 1 | 6 | ||
1.269 | 1 | 7 | ||
1.358 | 2 | 4 | ||
1.182 | 2 | 5 | ||
1.358 | 2 | 6 | ||
1.242 | 2 | 8 | ||
BH3CO | Borane carbonyl | 1.211 | 1 | 4 |
1.211 | 1 | 5 | ||
1.211 | 1 | 6 |