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 CCSD(T)/6-31G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.716 |
0.279 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.214 |
0.211 |
| CaF |
Calcuium monofluoride |
rFCa |
1.967 |
2.116 |
0.149 |
| CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.105 |
0.129 |
| CS |
carbon monosulfide |
rCS |
1.535 |
1.621 |
0.086 |
| CuCl |
Copper monochloride |
rCuCl |
2.051 |
2.118 |
0.067 |
| LiBr |
Lithium Bromide |
rLiBr |
2.170 |
2.234 |
0.063 |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.667 |
-0.058 |
8 molecules.
