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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| Ne2 | Neon dimer | rNeNe | 3.100 | 4.030 | 0.930 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.359 | 0.929 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.019 | -0.441 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.551 | 0.437 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.530 | 0.417 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.032 | 0.331 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.403 | 0.308 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.605 | -0.285 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.489 | -0.213 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.057 | -0.189 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.567 | 0.130 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.099 | 0.123 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.564 | 0.116 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.116 | 0.113 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.080 | 0.113 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.683 | -0.103 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.762 | 0.089 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.685 | 0.087 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.626 | 0.086 |
| KF | Potassium Fluoride | rKF | 2.171 | 2.247 | 0.076 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.740 | 0.074 |
| CO | Carbon monoxide | rCO | 1.206 | 1.136 | -0.069 |
| CO | Carbon monoxide | rCO | 1.206 | 1.136 | -0.069 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.311 | 0.069 |
| LiO | lithium oxide | rLiO | 1.688 | 1.623 | -0.065 |
| B2 | Boron diatomic | rBB | 1.590 | 1.527 | -0.063 |
| 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 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.587 | 0.057 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.187 | 0.057 |
| B2 | Boron diatomic | rBB | 1.590 | 1.647 | 0.057 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.877 | 0.056 |
| BN | boron nitride | rBN | 1.325 | 1.271 | -0.054 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.346 | -0.054 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.742 | 0.053 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.123 | 0.052 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.525 | -0.051 |