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/cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.046 |
-0.414 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.746 |
-0.354 |
| ONNO |
NO dimer |
rNN |
2.236 |
2.355 |
0.118 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.604 |
0.074 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.792 |
0.074 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.054 |
0.066 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.694 |
0.066 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
2.955 |
0.066 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.144 |
-0.062 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.144 |
-0.062 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.845 |
0.059 |
| SF |
Monosulfur monofluoride |
rSF |
1.599 |
1.657 |
0.058 |
| AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.711 |
0.057 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.029 |
0.054 |
| SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.486 |
0.053 |
| H2S2 |
HSSH |
rSS |
2.056 |
2.109 |
0.053 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.534 |
0.053 |
| ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.648 |
0.052 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.752 |
0.051 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.180 |
0.050 |
20 molecules.
