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 MP4/6-31G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.406 |
0.160 |
| HNO2 |
Nitrous acid |
rNO |
1.442 |
1.599 |
0.157 |
| CS |
carbon monosulfide |
rCS |
1.535 |
1.676 |
0.141 |
| H2O2 |
Hydrogen peroxide |
rOO |
1.475 |
1.586 |
0.111 |
| CH3CHNOH |
Acetaldoxime |
rNO |
1.408 |
1.503 |
0.095 |
| CF2 |
Difluoromethylene |
rCF |
1.297 |
1.377 |
0.080 |
| HO2 |
Hydroperoxy radical |
rOO |
1.331 |
1.396 |
0.065 |
| HNCO |
Isocyanic acid |
rCO |
1.164 |
1.215 |
0.051 |
8 molecules.
