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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.342 | 0.912 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.541 | 0.427 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.527 | 0.414 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.388 | 0.293 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.991 | 0.290 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.837 | -0.263 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.056 | -0.190 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.695 | 0.155 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 2.164 | 0.117 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.676 | -0.110 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.556 | 0.108 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.314 | 0.071 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.515 | -0.065 |
| B2 | Boron diatomic | rBB | 1.590 | 1.530 | -0.060 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 2.110 | 0.059 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.138 | 0.057 |
| C2H5NO3 | Nitric acid, ethyl ester | rNO | 1.407 | 1.352 | -0.055 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.273 | 0.053 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.940 | 0.051 |
| C3H8O2 | 1,3-Propanediol | rCH | 1.140 | 1.089 | -0.051 |
| B3N3H6 | borazine | rHN | 1.050 | 0.999 | -0.051 |
| LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.130 | -0.050 |