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 |
| C3H4 |
cyclopropene |
rCH |
1.088 |
2.493 |
1.405 |
| C3H4 |
cyclopropene |
rCH |
1.072 |
2.318 |
1.246 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.761 |
0.870 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.806 |
-0.654 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.491 |
-0.210 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.125 |
0.123 |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.632 |
-0.093 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.164 |
0.085 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.619 |
-0.069 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.180 |
-0.066 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.953 |
0.064 |
| CuF |
Copper monofluoride |
rCuF |
1.745 |
1.683 |
-0.062 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.733 |
0.060 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.148 |
-0.058 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.148 |
-0.058 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.124 |
0.053 |
| HCF |
Fluoromethylene |
rCH |
1.138 |
1.086 |
-0.052 |
17 molecules.
