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)/6-31+G**
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.999 |
-0.984 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.569 |
0.132 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.125 |
0.123 |
| CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.075 |
0.099 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.166 |
0.087 |
| CaF |
Calcuium monofluoride |
rFCa |
1.967 |
2.043 |
0.076 |
| ONNO |
NO dimer |
rNN |
2.236 |
2.311 |
0.075 |
| HClO4 |
perchloric acid |
rOCl |
1.641 |
1.709 |
0.068 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.956 |
0.067 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.738 |
0.065 |
| ClOOCl |
Dichlorine dioxide |
rOCl |
1.704 |
1.769 |
0.065 |
| HClO4 |
perchloric acid |
rOCl |
1.404 |
1.468 |
0.064 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.148 |
-0.058 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.148 |
-0.058 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.043 |
0.055 |
| NaF |
sodium fluoride |
rNaF |
1.926 |
1.979 |
0.053 |
| HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
| PF |
phosphorus monofluoride |
rPF |
1.593 |
1.644 |
0.052 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.679 |
0.050 |
19 molecules.
