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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 | 5.566 | 4.456 |
| C5H8 | 1,4-Pentadiene | rCC | 1.511 | 4.733 | 3.222 |
| C5H8 | 1,4-Pentadiene | rCC | 1.339 | 3.541 | 2.202 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.528 | -0.572 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.543 | 0.429 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.522 | 0.409 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.021 | 0.320 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.577 | -0.313 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.394 | 0.299 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.477 | -0.224 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.051 | -0.195 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.666 | -0.121 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.532 | -0.117 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.633 | -0.091 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.961 | -0.091 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.659 | -0.086 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.534 | 0.086 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.131 | -0.083 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.752 | 0.079 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.081 | 0.079 |
| CO | Carbon monoxide | rCO | 1.206 | 1.128 | -0.078 |
| CO | Carbon monoxide | rCO | 1.206 | 1.128 | -0.078 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.617 | 0.077 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.794 | -0.070 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.507 | 0.070 |
| B2 | Boron diatomic | rBB | 1.590 | 1.521 | -0.069 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.515 | -0.065 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.307 | 0.064 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.488 | -0.062 |
| FNO | Nitrosyl fluoride | rNF | 1.512 | 1.451 | -0.061 |
| BN | boron nitride | rBN | 1.325 | 1.265 | -0.060 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.342 | -0.058 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.185 | 0.055 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.522 | -0.054 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.352 | -0.053 |
| B2 | Boron diatomic | rBB | 1.590 | 1.642 | 0.052 |
| N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.730 | -0.052 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.131 | 0.050 |
| H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.425 | -0.050 |