| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.357 |
0.927 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.023 |
-0.437 |
| C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
1.546 |
0.432 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.526 |
0.413 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.524 |
0.411 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.066 |
0.365 |
| C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
1.401 |
0.306 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.500 |
-0.201 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.071 |
-0.175 |
| ClF+ |
clorine monofluoride cation |
rFCl |
1.448 |
1.574 |
0.125 |
| Na2+ |
sodium dimer cation |
rNaNa |
3.540 |
3.637 |
0.097 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.695 |
0.097 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.693 |
-0.093 |
| SO2F2 |
Sulfuryl fluoride |
rFS |
1.530 |
1.605 |
0.075 |
| ClNO2 |
Nitryl chloride |
rNCl |
1.840 |
1.915 |
0.075 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.316 |
0.073 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.134 |
-0.072 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.134 |
-0.072 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.757 |
0.068 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.197 |
0.067 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.654 |
0.064 |
| SiF2 |
Silicon difluoride |
rFSi |
1.590 |
1.654 |
0.064 |
| PF+ |
phosphorus monofluoride cation |
rFP |
1.500 |
1.563 |
0.063 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.517 |
-0.063 |
| H2SO4 |
Sulfuric acid |
rSO |
1.574 |
1.636 |
0.062 |
| SF4 |
Sulfur tetrafluoride |
rSF |
1.545 |
1.607 |
0.062 |
| PF3 |
Phosphorus trifluoride |
rPF |
1.561 |
1.622 |
0.061 |
| F3PO |
Phosphoryl fluoride |
rPF |
1.524 |
1.585 |
0.061 |
| SOCl2 |
thionyl chloride |
rSCl |
2.076 |
2.137 |
0.061 |
| SiF |
silicon monofluoride |
rSiF |
1.604 |
1.665 |
0.061 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.490 |
-0.060 |
| AlCl |
Aluminum monochloride |
rAlCl |
2.130 |
2.190 |
0.060 |
| ClF3 |
Chlorine trifluoride |
rFCl |
1.597 |
1.656 |
0.060 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
3.159 |
0.059 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.139 |
0.058 |
| SiF4 |
Silicon tetrafluoride |
rSiF |
1.554 |
1.611 |
0.057 |
| HCO |
Formyl radical |
rCH |
1.080 |
1.137 |
0.057 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.533 |
-0.057 |
| OClO |
Chlorine dioxide |
rClO |
1.470 |
1.527 |
0.057 |
| ClS2 |
Sulfur chloride |
rSCl |
2.071 |
2.128 |
0.057 |
| SiH3F |
monofluorosilane |
rSiF |
1.595 |
1.651 |
0.057 |
| ClFO3 |
Perchloryl fluoride |
rClO |
1.400 |
1.456 |
0.056 |
| PF5 |
Phosphorus pentafluoride |
rPF |
1.534 |
1.590 |
0.056 |
| H2+ |
Hydrogen cation |
rHH |
1.052 |
1.107 |
0.055 |
| AlF |
Aluminum monofluoride |
rAlF |
1.654 |
1.709 |
0.054 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.161 |
-0.053 |
| C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.523 |
-0.053 |
| BrF3 |
Bromine trifluoride |
rFBr |
1.721 |
1.774 |
0.053 |
| BN |
boron nitride |
rBN |
1.325 |
1.272 |
-0.053 |
| HPO |
HPO |
rPH |
1.433 |
1.485 |
0.052 |
| PO- |
phosphorus monoxide anion |
rOP |
1.540 |
1.592 |
0.052 |
| PF |
phosphorus monofluoride |
rPF |
1.593 |
1.644 |
0.052 |
| Cl3PO |
Phosphoryl chloride |
rPCl |
1.989 |
2.040 |
0.051 |
| HN3 |
hydrogen azide |
rNH |
0.975 |
1.026 |
0.051 |
| C2H6O2S |
Dimethyl sulfone |
rSO |
1.431 |
1.481 |
0.050 |
| SF2 |
sulfur difluoride |
rSF |
1.587 |
1.638 |
0.050 |
56 molecules.
