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 CISD/STO-3G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.738 |
0.193 |
| SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.247 |
0.171 |
| SOCl2 |
thionyl chloride |
rSO |
1.443 |
1.565 |
0.122 |
| NH2CONH2 |
Urea |
rCN |
1.378 |
1.485 |
0.107 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.080 |
0.105 |
| SF4 |
Sulfur tetrafluoride |
rSF |
1.646 |
1.738 |
0.092 |
| SeO |
Selenium monoxide |
rSeO |
1.639 |
1.731 |
0.091 |
| N2H2 |
trans-diazine |
rNN |
1.252 |
1.330 |
0.078 |
| HN3 |
hydrogen azide |
rNN |
1.133 |
1.204 |
0.071 |
| HCCF |
Fluoroacetylene |
rCF |
1.279 |
1.342 |
0.063 |
| N2H2 |
trans-diazine |
rNH |
1.028 |
1.090 |
0.062 |
| Li2O |
dilithium oxide |
rLiO |
1.606 |
1.545 |
-0.061 |
| NH2CONH2 |
Urea |
rNH |
0.998 |
1.055 |
0.057 |
13 molecules.
