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 MP4/6-311G*
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
1.803 |
-0.657 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
4.229 |
0.338 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.475 |
-0.226 |
| FO |
Oxygen monofluoride |
rFO |
1.354 |
1.495 |
0.141 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.594 |
-0.094 |
| BeO |
beryllium oxide |
rBeO |
1.331 |
1.418 |
0.087 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.160 |
0.081 |
| I2 |
Iodine diatomic |
rII |
2.665 |
2.739 |
0.074 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.176 |
-0.070 |
| PS |
phosphorus sulfide |
rPS |
1.900 |
1.831 |
-0.069 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.049 |
0.061 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.689 |
0.060 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.147 |
-0.059 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.147 |
-0.059 |
| SCl |
sulfur monochloride |
rSCl |
1.975 |
2.031 |
0.056 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.133 |
0.053 |
16 molecules.
