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)=FULL/aug-cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.049 |
-0.411 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.203 |
0.103 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.607 |
0.077 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.207 |
0.077 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.062 |
0.075 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.858 |
0.071 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.655 |
0.065 |
| H2S2 |
HSSH |
rSS |
2.056 |
2.120 |
0.064 |
| SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.660 |
0.061 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.147 |
-0.059 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.147 |
-0.059 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.537 |
0.056 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.757 |
0.056 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.683 |
0.055 |
| S2 |
Sulfur diatomic |
rSS |
1.889 |
1.944 |
0.055 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.941 |
0.052 |
16 molecules.
