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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| CH3CH2SH | ethanethiol | rCH | 1.092 | 3.735 | 2.643 |
| C3H6O | Oxetane | rCH | 1.094 | 2.773 | 1.679 |
| ClS2 | Sulfur chloride | rSS | 1.906 | 3.511 | 1.605 |
| C3H6O | Oxetane | rCO | 1.446 | 2.835 | 1.389 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.595 | -1.296 |
| HBO | Boron hydride oxide | rBO | 1.200 | 2.389 | 1.189 |
| CH3CH2SH | ethanethiol | rSH | 1.322 | 2.426 | 1.104 |
| CH3CH2SH | ethanethiol | rCH | 1.090 | 2.176 | 1.086 |
| C3H6O | Oxetane | rCH | 1.093 | 2.117 | 1.024 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.354 | 0.924 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.800 | -0.660 |
| C3H6O | Oxetane | rCC | 1.543 | 2.117 | 0.574 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.599 | -0.501 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.542 | 0.428 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.531 | 0.418 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.528 | 0.415 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.409 | 0.314 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.962 | 0.261 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.497 | -0.204 |
| B2 | Boron diatomic | rBB | 1.590 | 1.407 | -0.183 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.083 | -0.163 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.152 | 0.150 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.680 | 0.140 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.588 | 0.139 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.569 | 0.132 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 2.183 | 0.132 |
| KH | Potassium hydride | rHK | 2.243 | 2.347 | 0.104 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.761 | -0.103 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.625 | -0.100 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.075 | 0.099 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.163 | 0.082 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.322 | 0.079 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.044 | 0.077 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.743 | 0.077 |
| LiO | lithium oxide | rLiO | 1.688 | 1.619 | -0.069 |
| S2Cl2 | Disulfur dichloride | rSS | 1.931 | 1.999 | 0.068 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.719 | -0.068 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.148 | -0.066 |
| BN | boron nitride | rBN | 1.325 | 1.259 | -0.066 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.953 | 0.064 |
| BrO | Bromine monoxide | rOBr | 1.718 | 1.781 | 0.063 |
| B2 | Boron diatomic | rBB | 1.590 | 1.527 | -0.063 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.734 | 0.061 |
| CO | Carbon monoxide | rCO | 1.206 | 1.145 | -0.060 |
| CO | Carbon monoxide | rCO | 1.206 | 1.145 | -0.060 |
| LiH | Lithium Hydride | rLiH | 1.595 | 1.653 | 0.059 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.188 | 0.058 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.523 | -0.057 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.348 | -0.052 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.498 | -0.052 |
| MgO | magnesium oxide | rMgO | 1.749 | 1.801 | 0.052 |
| OClO | Chlorine dioxide | rClO | 1.470 | 1.521 | 0.051 |
| NaH | sodium hydride | rNaH | 1.887 | 1.938 | 0.051 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.020 | -0.051 |