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 PBEPBE/aug-cc-pVTZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| CH3CHCHCH3 |
2-Butene, (Z)- |
rCC |
1.346 |
3.172 |
1.826 |
| C3H4 |
cyclopropene |
rCH |
1.088 |
2.481 |
1.393 |
| C3H4 |
cyclopropene |
rCH |
1.072 |
2.264 |
1.192 |
| CH3CHCHCH3 |
2-Butene, (Z)- |
rCC |
1.506 |
2.550 |
1.044 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.071 |
0.370 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.372 |
-0.218 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.492 |
-0.209 |
| ONNO |
NO dimer |
rNN |
2.236 |
2.032 |
-0.204 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.069 |
-0.177 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.683 |
-0.103 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.000 |
-0.100 |
| ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.934 |
0.094 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.137 |
-0.068 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.137 |
-0.068 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.594 |
0.064 |
| S2Cl2 |
Disulfur dichloride |
rSCl |
2.057 |
2.121 |
0.064 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.191 |
0.061 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.530 |
-0.060 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.131 |
0.060 |
| SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.135 |
0.059 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
| HPO |
HPO |
rPH |
1.433 |
1.488 |
0.055 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.651 |
0.055 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.135 |
0.055 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.697 |
1.750 |
0.054 |
| CH3ONO |
Methyl nitrite |
rNO |
1.398 |
1.450 |
0.052 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
27 molecules.
