| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| C5H10S |
2H-Thiopyran, tetrahydro- |
rCC |
1.528 |
2.752 |
1.224 |
| C5H10S |
2H-Thiopyran, tetrahydro- |
rCS |
1.811 |
2.797 |
0.986 |
| C2H5NO3 |
Nitric acid, ethyl ester |
rCO |
1.430 |
2.357 |
0.927 |
| Be2 |
Beryllium diatomic |
rBeBe |
2.460 |
2.015 |
-0.445 |
| C4H6O2 |
2,3-Butanedione |
rCH |
1.114 |
1.547 |
0.433 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.529 |
0.416 |
| CH2ClCH2CH3 |
Propane, 1-chloro- |
rCH |
1.113 |
1.525 |
0.412 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
3.038 |
0.337 |
| C4H8O2 |
1,3-Dioxane |
rCH |
1.095 |
1.402 |
0.307 |
| Mg2 |
Magnesium diatomic |
rMgMg |
3.891 |
3.604 |
-0.287 |
| Ne2 |
Neon dimer |
rNeNe |
3.100 |
2.841 |
-0.259 |
| Al2 |
Aluminum diatomic |
rAlAl |
2.701 |
2.489 |
-0.212 |
| Cu2 |
Copper dimer |
rCuCu |
2.220 |
2.020 |
-0.199 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.057 |
-0.189 |
| CaCl |
calcium monochloride |
rClCa |
2.437 |
2.559 |
0.122 |
| ClF+ |
clorine monofluoride cation |
rFCl |
1.448 |
1.563 |
0.114 |
| CaH |
Calcium monohydride |
rHCa |
2.003 |
2.116 |
0.113 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.679 |
-0.107 |
| CuO |
Copper Monoxide |
rCuO |
1.724 |
1.630 |
-0.094 |
| FO2 |
Dioxygen monofluoride |
rFO |
1.649 |
1.559 |
-0.090 |
| CaOH |
Calcium monohydroxide |
rOCa |
1.976 |
2.065 |
0.089 |
| Li2 |
Lithium diatomic |
rLiLi |
2.673 |
2.761 |
0.088 |
| Si2 |
Silicon diatomic |
rSiSi |
2.246 |
2.161 |
-0.085 |
| Na2+ |
sodium dimer cation |
rNaNa |
3.540 |
3.624 |
0.084 |
| LiO |
lithium oxide |
rLiO |
1.688 |
1.608 |
-0.080 |
| CuF |
Copper monofluoride |
rCuF |
1.745 |
1.666 |
-0.079 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.137 |
-0.069 |
| CO |
Carbon monoxide |
rCO |
1.206 |
1.137 |
-0.069 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.311 |
0.068 |
| ClFO3 |
Perchloryl fluoride |
rFCl |
1.598 |
1.665 |
0.067 |
| CaF |
Calcuium monofluoride |
rFCa |
1.967 |
2.032 |
0.065 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.526 |
-0.064 |
| CH2ClCHCl2 |
1,1,2-trichloroethane |
rCC |
1.580 |
1.519 |
-0.061 |
| He2+ |
helium dimer cation |
rHeHe |
1.081 |
1.141 |
0.060 |
| CH3CHNOH |
Acetaldoxime |
rCC |
1.550 |
1.491 |
-0.059 |
| KCl |
Potassium Chloride |
rKCl |
2.667 |
2.724 |
0.057 |
| BHCl2 |
Borane, dichloro- |
rBH |
1.130 |
1.186 |
0.056 |
| PCl5 |
Phosphorus pentachloride |
rPCl |
2.214 |
2.158 |
-0.056 |
| BN |
boron nitride |
rBN |
1.325 |
1.271 |
-0.054 |
| CH2SHCH2SH |
1,2-Ethanedithiol |
rSH |
1.400 |
1.346 |
-0.054 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.643 |
0.053 |
| BrF5 |
bromine pentafluoride |
rFBr |
1.689 |
1.740 |
0.051 |
| C5H10 |
2-Pentene, (E)- |
rCC |
1.576 |
1.525 |
-0.051 |
43 molecules.
