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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C5H8 | 1,4-Pentadiene | rCH | 1.110 | 5.586 | 4.476 |
| C5H8 | 1,4-Pentadiene | rCC | 1.511 | 4.751 | 3.240 |
| C5H8 | 1,4-Pentadiene | rCC | 1.339 | 3.557 | 2.218 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.446 | -0.654 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.550 | 0.436 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.534 | 0.421 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.530 | 0.417 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.051 | 0.350 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.403 | 0.308 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.017 | -0.203 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.501 | -0.200 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.063 | -0.183 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.671 | -0.115 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.549 | 0.101 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.631 | -0.093 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.500 | -0.089 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.657 | -0.088 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.562 | -0.087 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.089 | 0.086 |
| LiO | lithium oxide | rLiO | 1.688 | 1.602 | -0.086 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.966 | -0.085 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.162 | -0.084 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.520 | 0.084 |
| CO | Carbon monoxide | rCO | 1.206 | 1.131 | -0.075 |
| CO | Carbon monoxide | rCO | 1.206 | 1.131 | -0.075 |
| B2 | Boron diatomic | rBB | 1.590 | 1.521 | -0.069 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.147 | 0.066 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.308 | 0.066 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.014 | -0.065 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.903 | 0.063 |
| BN | boron nitride | rBN | 1.325 | 1.268 | -0.057 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.157 | -0.057 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.494 | -0.056 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.837 | 0.056 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.836 | -0.055 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.346 | -0.054 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.183 | 0.053 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | rCCl | 1.803 | 1.855 | 0.052 |
| CHF2Cl | difluorochloromethane | rCCl | 1.747 | 1.798 | 0.051 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.412 | -0.051 |