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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.556 | 0.442 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.531 | 0.418 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.527 | 0.414 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.502 | -0.389 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.080 | 0.379 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.413 | 0.318 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.796 | -0.304 |
| B2 | Boron diatomic | rBB | 1.590 | 1.373 | -0.217 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.492 | -0.209 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.069 | -0.177 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.567 | 0.119 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.650 | 0.110 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.683 | -0.103 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.941 | 0.101 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.696 | 0.098 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.176 | 0.095 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.131 | 0.079 |
| N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.859 | 0.077 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.175 | -0.071 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.314 | 0.071 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.935 | 0.071 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.068 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.068 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.517 | -0.063 |
| CH3NO3 | Methyl nitrate | rNO | 1.402 | 1.464 | 0.062 |
| NaOH | sodium hydroxide | rNaO | 1.950 | 2.011 | 0.061 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.191 | 0.061 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.591 | 0.061 |
| MgOH | magnesium hydroxide | rMgO | 1.767 | 1.828 | 0.061 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.131 | 0.060 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.136 | 0.060 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.749 | 0.060 |
| B2 | Boron diatomic | rBB | 1.590 | 1.530 | -0.060 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.491 | -0.059 |
| H2SO4 | Sulfuric acid | rSO | 1.574 | 1.631 | 0.057 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.654 | 0.057 |
| HCO | Formyl radical | rCH | 1.080 | 1.137 | 0.057 |
| HPO | HPO | rPH | 1.433 | 1.490 | 0.057 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.158 | -0.056 |
| CH3CH(CH3)ONO | Iso-propyl nitrite | rON | 1.414 | 1.469 | 0.055 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.836 | 0.055 |
| CH3ONO | Methyl nitrite | rNO | 1.398 | 1.451 | 0.053 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.726 | 0.053 |
| SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.597 | 0.052 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.353 | -0.052 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | rCCl | 1.803 | 1.855 | 0.052 |
| C2H5NO3 | Nitric acid, ethyl ester | rNO | 1.407 | 1.458 | 0.051 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |