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)/3-21G
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| H2ONH3 |
Water Ammonia Dimer |
rNH |
2.983 |
1.918 |
-1.065 |
| Cl2 |
Chlorine diatomic |
rClCl |
1.988 |
2.296 |
0.308 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.704 |
0.267 |
| CaF |
Calcuium monofluoride |
rFCa |
1.967 |
2.219 |
0.252 |
| S2 |
Sulfur diatomic |
rSS |
1.889 |
2.128 |
0.239 |
| ClO |
Monochlorine monoxide |
rClO |
1.596 |
1.819 |
0.223 |
| SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.266 |
0.204 |
| SO2 |
Sulfur dioxide |
rSO |
1.432 |
1.621 |
0.189 |
| HOCl |
hypochlorous acid |
rClO |
1.691 |
1.871 |
0.181 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.415 |
0.169 |
| SO |
Sulfur monoxide |
rSO |
1.481 |
1.644 |
0.162 |
| Na2 |
Sodium diatomic |
rNaNa |
3.079 |
3.239 |
0.160 |
| ClF |
Chlorine monofluoride |
rFCl |
1.628 |
1.787 |
0.159 |
| O2+ |
diatomic oxygen cation |
rOO |
1.116 |
1.257 |
0.141 |
| CH3Cl |
Methyl chloride |
rCCl |
1.785 |
1.926 |
0.140 |
| SiS |
silicon monosulfide |
rSiS |
1.929 |
2.057 |
0.128 |
| P2 |
Phosphorus diatomic |
rPP |
1.893 |
2.021 |
0.128 |
| PO |
Phosphorus monoxide |
rPO |
1.476 |
1.603 |
0.127 |
| O2 |
Oxygen diatomic |
rOO |
1.208 |
1.331 |
0.124 |
| AlS |
Aluminum sulfide |
rAlS |
2.029 |
2.147 |
0.118 |
| BCl |
boron monochloride |
rBCl |
1.719 |
1.835 |
0.116 |
| MgS |
magnesium sulfide |
rMgS |
2.143 |
2.255 |
0.112 |
| NaLi |
lithium sodium |
rLiNa |
2.889 |
3.000 |
0.111 |
| ClCN |
chlorocyanogen |
rCCl |
1.629 |
1.740 |
0.111 |
| NF |
nitrogen fluoride |
rNF |
1.317 |
1.421 |
0.104 |
| PN |
Phosphorus mononitride |
rPN |
1.491 |
1.583 |
0.092 |
| SiO |
Silicon monoxide |
rSiO |
1.510 |
1.597 |
0.087 |
| NO2 |
Nitrogen dioxide |
rNO |
1.193 |
1.280 |
0.087 |
| CH3I |
methyl iodide |
rCI |
2.136 |
2.222 |
0.086 |
| F2 |
Fluorine diatomic |
rFF |
1.412 |
1.497 |
0.085 |
| PF |
phosphorus monofluoride |
rPF |
1.593 |
1.677 |
0.084 |
| NaH |
sodium hydride |
rNaH |
1.887 |
1.971 |
0.084 |
| HOF |
Hypofluorous acid |
rFO |
1.442 |
1.526 |
0.084 |
| CS |
carbon monosulfide |
rCS |
1.535 |
1.617 |
0.082 |
| OCS |
Carbonyl sulfide |
rCS |
1.560 |
1.639 |
0.079 |
| LiH |
Lithium Hydride |
rLiH |
1.595 |
1.673 |
0.078 |
| SiN |
Silicon nitride |
rSiN |
1.575 |
1.651 |
0.076 |
| MgH |
magnesium monohydride |
rMgH |
1.730 |
1.799 |
0.070 |
| AlH |
aluminum monohydride |
rAlH |
1.648 |
1.715 |
0.067 |
| CP |
Carbon monophosphide |
rCP |
1.562 |
1.629 |
0.066 |
| HCF |
Fluoromethylene |
rCF |
1.305 |
1.371 |
0.066 |
| HI |
Hydrogen iodide |
rHI |
1.609 |
1.674 |
0.065 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.738 |
0.065 |
| NO |
Nitric oxide |
rNO |
1.154 |
1.218 |
0.065 |
| CF |
Fluoromethylidyne |
rCF |
1.276 |
1.340 |
0.064 |
| CS2 |
Carbon disulfide |
rCS |
1.554 |
1.617 |
0.063 |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.678 |
0.060 |
| BeS |
beryllium sulfide |
rBeS |
1.742 |
1.801 |
0.059 |
| SiF |
silicon monofluoride |
rSiF |
1.604 |
1.663 |
0.059 |
| SiH |
Silylidyne |
rSiH |
1.520 |
1.576 |
0.055 |
| PH |
phosphorus monohydride |
rHP |
1.418 |
1.473 |
0.055 |
| H2S |
Hydrogen sulfide |
rSH |
1.328 |
1.381 |
0.053 |
| BF |
Boron monofluoride |
rBF |
1.267 |
1.320 |
0.053 |
| PH |
phosphorus monohydride |
rHP |
1.420 |
1.473 |
0.053 |
| BS |
boron sulfide |
rBS |
1.609 |
1.660 |
0.051 |
| PH |
phosphorus monohydride |
rPH |
1.422 |
1.473 |
0.051 |
56 molecules.
