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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 2.701 | 1.052 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.351 | 0.921 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.603 | -0.497 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.011 | -0.449 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.536 | 0.422 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.530 | 0.417 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.527 | 0.414 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.245 | 0.354 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.405 | 0.310 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.965 | 0.264 |
| B2 | Boron diatomic | rBB | 1.590 | 1.382 | -0.208 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.059 | -0.187 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.735 | -0.129 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.561 | 0.113 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.675 | -0.111 |
| N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.676 | -0.106 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.759 | 0.086 |
| KH | Potassium hydride | rHK | 2.243 | 2.326 | 0.084 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.159 | 0.080 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.167 | -0.079 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.158 | 0.077 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.741 | 0.075 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.963 | 0.074 |
| CO | Carbon monoxide | rCO | 1.206 | 1.135 | -0.071 |
| CO | Carbon monoxide | rCO | 1.206 | 1.135 | -0.071 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.146 | -0.068 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.832 | -0.068 |
| S2Cl2 | Disulfur dichloride | rSS | 1.931 | 1.998 | 0.067 |
| B2 | Boron diatomic | rBB | 1.590 | 1.524 | -0.066 |
| MgO | magnesium oxide | rMgO | 1.749 | 1.811 | 0.062 |
| FNO | Nitrosyl fluoride | rNF | 1.512 | 1.452 | -0.060 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.521 | -0.059 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.186 | 0.056 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.344 | -0.056 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.496 | -0.054 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.409 | -0.053 |
| BrO | Bromine monoxide | rOBr | 1.718 | 1.771 | 0.053 |
| AlO | Aluminum monoxide | rAlO | 1.618 | 1.668 | 0.051 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.088 | -0.050 |