Bad Calculated Bond Lengths
List of molecules with calculated bond lengths that differ by more than
0.050 Å
from experimental bond lengths.
Calculated at QCISD(T)/3-21G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.704 |
0.267 |
| CaF |
Calcuium monofluoride |
rFCa |
1.967 |
2.222 |
0.255 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.221 |
0.219 |
| HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.476 |
0.145 |
| CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.095 |
0.119 |
| CH3I |
methyl iodide |
rCI |
2.136 |
2.222 |
0.086 |
| CS |
carbon monosulfide |
rCS |
1.535 |
1.621 |
0.086 |
| NaBr |
Sodium Bromide |
rNaBr |
2.502 |
2.585 |
0.083 |
| LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.246 |
0.076 |
| HCF |
Fluoromethylene |
rCF |
1.305 |
1.372 |
0.067 |
| HI |
Hydrogen iodide |
rHI |
1.609 |
1.674 |
0.065 |
| CaOH |
Calcium monohydroxide |
rHO |
0.930 |
0.983 |
0.053 |
12 molecules.
