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 B3LYP/6-311+G(3df,2p)
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C5H8 |
1,4-Pentadiene |
rCH |
1.110 |
5.573 |
4.463 |
| C5H8 |
1,4-Pentadiene |
rCC |
1.511 |
4.742 |
3.231 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.142 |
3.470 |
2.328 |
| C5H8 |
1,4-Pentadiene |
rCC |
1.339 |
3.551 |
2.212 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.202 |
2.567 |
1.365 |
| N2O3 |
Dinitrogen trioxide |
rNN |
1.864 |
1.130 |
-0.734 |
| N2O3 |
Dinitrogen trioxide |
rNO |
1.217 |
1.869 |
0.652 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.502 |
-0.199 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.159 |
-0.087 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.124 |
-0.081 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.124 |
-0.081 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.516 |
-0.064 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
| CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.342 |
-0.058 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.157 |
-0.057 |
| CH3CHClCH2CH3 |
Butane, 2-chloro- |
rCCl |
1.781 |
1.833 |
0.052 |
16 molecules.
