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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| CH3CH2OH | Ethanol | rOH | 0.971 | 3.340 | 2.369 |
| CH3NHCH3 | Dimethylamine | rCH | 1.084 | 3.367 | 2.283 |
| MgOH | magnesium hydroxide | rOH | 0.940 | 2.603 | 1.663 |
| CH3CH2NH2 | Ethylamine | rNH | 1.052 | 2.693 | 1.641 |
| C3H4 | cyclopropene | rCH | 1.088 | 2.499 | 1.411 |
| C3H4 | cyclopropene | rCH | 1.072 | 2.325 | 1.253 |
| C2H5N | Aziridine | rCH | 1.084 | 2.238 | 1.154 |
| C2H5N | Aziridine | rCH | 1.083 | 2.220 | 1.137 |
| C2H5N | Aziridine | rCC | 1.481 | 2.058 | 0.577 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.594 | -0.506 |
| C2H5N | Aziridine | rNH | 1.016 | 1.481 | 0.465 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.235 | -0.414 |
| FO2 | Dioxygen monofluoride | rOO | 1.200 | 1.580 | 0.380 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.965 | 0.264 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.493 | -0.208 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.863 | -0.188 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.590 | -0.155 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.154 | 0.152 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.096 | -0.150 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.680 | 0.140 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.585 | 0.137 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.329 | -0.134 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.569 | 0.132 |
| HCO | Formyl radical | rCH | 1.080 | 1.195 | 0.115 |
| KH | Potassium hydride | rHK | 2.243 | 2.347 | 0.105 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.076 | 0.100 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.164 | 0.085 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.328 | 0.085 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.639 | -0.085 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.163 | 0.083 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.044 | 0.077 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.743 | 0.076 |
| HCO | Formyl radical | rCO | 1.198 | 1.128 | -0.070 |
| LiO | lithium oxide | rLiO | 1.688 | 1.619 | -0.069 |
| BrO | Bromine monoxide | rOBr | 1.718 | 1.786 | 0.069 |
| OClO | Chlorine dioxide | rClO | 1.470 | 1.537 | 0.067 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.953 | 0.064 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.182 | -0.064 |
| S2Cl2 | Disulfur dichloride | rSS | 1.931 | 1.995 | 0.064 |
| HClO4 | perchloric acid | rOCl | 1.404 | 1.468 | 0.064 |
| Se2 | Selenium diatomic | rSeSe | 2.166 | 2.227 | 0.061 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.733 | 0.060 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.541 | 0.060 |
| HClO4 | perchloric acid | rOCl | 1.641 | 1.701 | 0.060 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.189 | 0.059 |
| LiH | Lithium Hydride | rLiH | 1.595 | 1.654 | 0.059 |
| B2 | Boron diatomic | rBB | 1.590 | 1.531 | -0.059 |
| CH3CH2NH2 | Ethylamine | rCC | 1.531 | 1.474 | -0.057 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.128 | 0.057 |
| CO | Carbon monoxide | rCO | 1.206 | 1.149 | -0.057 |
| CO | Carbon monoxide | rCO | 1.206 | 1.149 | -0.057 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.745 | 0.056 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.695 | 0.056 |
| S2 | Sulfur diatomic | rSS | 1.889 | 1.944 | 0.054 |
| NCl | nitrogen monochloride | rNCl | 1.611 | 1.665 | 0.054 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.584 | 0.054 |
| Br2 | Bromine diatomic | rBrBr | 2.281 | 2.334 | 0.053 |
| BrCl | Bromine monochloride | rClBr | 2.136 | 2.189 | 0.053 |
| NaH | sodium hydride | rNaH | 1.887 | 1.939 | 0.052 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.128 | 0.052 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.027 | 0.052 |
| CH3CH2NH2 | Ethylamine | rCN | 1.475 | 1.526 | 0.051 |
| Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.038 | 0.050 |
| MgH+ | magnesium monohydride cation | rHMg | 1.652 | 1.702 | 0.050 |