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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C5H8 | Cyclopentene | rCH | 1.085 | 2.154 | 1.069 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.369 | 0.939 |
| C5H8 | Cyclopentene | rCC | 1.518 | 2.366 | 0.848 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.012 | -0.448 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.554 | 0.440 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.535 | 0.422 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.531 | 0.418 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.052 | 0.351 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.410 | 0.315 |
| ONNO | NO dimer | rNN | 2.236 | 1.961 | -0.275 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.513 | -0.188 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.068 | -0.178 |
| C5H8 | Cyclopentene | rCC | 1.350 | 1.514 | 0.164 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.579 | 0.142 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.105 | 0.129 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.576 | 0.127 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.087 | 0.120 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.121 | 0.119 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.705 | 0.107 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.688 | -0.098 |
| ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.801 | 0.097 |
| ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.340 | -0.086 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.751 | 0.084 |
| KF | Potassium Fluoride | rKF | 2.171 | 2.254 | 0.083 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.152 | 0.081 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.511 | -0.078 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.172 | -0.074 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.148 | 0.072 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.127 | 0.070 |
| LiO | lithium oxide | rLiO | 1.688 | 1.620 | -0.069 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.311 | 0.069 |
| CO | Carbon monoxide | rCO | 1.206 | 1.137 | -0.068 |
| CO | Carbon monoxide | rCO | 1.206 | 1.137 | -0.068 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.889 | 0.068 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.597 | 0.067 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.147 | 0.066 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.846 | 0.065 |
| B2 | Boron diatomic | rBB | 1.590 | 1.525 | -0.065 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.753 | 0.064 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | rCCl | 1.803 | 1.866 | 0.063 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.899 | 0.059 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.598 | 0.058 |
| Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.046 | 0.058 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.654 | 0.058 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.523 | -0.057 |
| OClO | Chlorine dioxide | rClO | 1.470 | 1.526 | 0.057 |
| MgOH | magnesium hydroxide | rMgO | 1.767 | 1.823 | 0.056 |
| ClFO3 | Perchloryl fluoride | rClO | 1.400 | 1.455 | 0.055 |
| B2 | Boron diatomic | rBB | 1.590 | 1.645 | 0.055 |
| H2SO4 | Sulfuric acid | rSO | 1.574 | 1.628 | 0.054 |
| SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.599 | 0.054 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.496 | -0.054 |
| ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.750 | 0.054 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.184 | 0.054 |
| BN | boron nitride | rBN | 1.325 | 1.271 | -0.054 |
| SCl2 | Sulfur dichloride | rSCl | 2.014 | 2.067 | 0.053 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.725 | 0.052 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.272 | 0.052 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.348 | -0.052 |
| SCl | sulfur monochloride | rSCl | 1.975 | 2.026 | 0.050 |
| Cl2+ | chlorine diatomic cation | rClCl | 1.892 | 1.942 | 0.050 |