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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.764 | -1.219 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.332 | 0.902 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.341 | -0.759 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.381 | -0.510 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.530 | 0.416 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.513 | 0.400 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.510 | 0.397 |
| ONNO | NO dimer | rNN | 2.236 | 1.859 | -0.377 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.045 | 0.343 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.391 | 0.296 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.466 | -0.235 |
| B2 | Boron diatomic | rBB | 1.590 | 1.379 | -0.211 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.051 | -0.195 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.405 | -0.184 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.245 | 0.165 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.596 | -0.129 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.667 | -0.119 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.627 | -0.118 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.565 | 0.117 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.117 | 0.114 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.165 | 0.113 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 2.970 | -0.109 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.946 | -0.105 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.525 | 0.088 |
| Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 2.501 | -0.083 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.328 | -0.077 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.137 | -0.077 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.503 | -0.077 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.476 | -0.074 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.198 | 0.068 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.510 | -0.066 |
| Zn(CH3)2 | dimethyl zinc | rZnC | 1.930 | 1.864 | -0.066 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 1.981 | -0.065 |
| CO | Carbon monoxide | rCO | 1.206 | 1.141 | -0.065 |
| CO | Carbon monoxide | rCO | 1.206 | 1.141 | -0.065 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.661 | 0.063 |
| CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.326 | -0.062 |
| B2 | Boron diatomic | rBB | 1.590 | 1.529 | -0.061 |
| HCO | Formyl radical | rCH | 1.080 | 1.141 | 0.061 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.734 | 0.061 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.404 | -0.059 |
| NaF | sodium fluoride | rNaF | 1.926 | 1.868 | -0.058 |
| HPO | HPO | rPH | 1.433 | 1.490 | 0.057 |
| NaBr | Sodium Bromide | rNaBr | 2.502 | 2.446 | -0.056 |
| C6H5NH2 | aniline | rCN | 1.431 | 1.376 | -0.055 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.351 | -0.054 |
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.540 | 1.486 | -0.054 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.028 | 0.053 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.507 | -0.053 |
| C5H12O | Butane, 1-methoxy- | rCO | 1.448 | 1.395 | -0.053 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | rCC | 1.550 | 1.498 | -0.052 |
| BN | boron nitride | rBN | 1.325 | 1.273 | -0.052 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.891 | 0.051 |