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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 6.724 | 2.834 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 3.279 | 1.630 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.349 | 0.919 |
| ONNO | NO dimer | rNN | 2.236 | 1.511 | -0.725 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.780 | -0.680 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.256 | -0.445 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.596 | -0.268 |
| N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.588 | -0.194 |
| FNO | Nitrosyl fluoride | rNF | 1.512 | 1.384 | -0.128 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 2.177 | 0.126 |
| FNO3 | Fluorine nitrate | rNO | 1.507 | 1.382 | -0.125 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.194 | 0.115 |
| NaLi | lithium sodium | rLiNa | 2.889 | 3.001 | 0.112 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.785 | 0.112 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.138 | -0.108 |
| CO | Carbon monoxide | rCO | 1.206 | 1.103 | -0.103 |
| CO | Carbon monoxide | rCO | 1.206 | 1.103 | -0.103 |
| HNO2 | Nitrous acid | rNO | 1.442 | 1.341 | -0.101 |
| LiO | lithium oxide | rLiO | 1.688 | 1.589 | -0.099 |
| H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.382 | -0.093 |
| F3NO | Nitrogen trifluoride oxide | rNF | 1.431 | 1.339 | -0.092 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.913 | 0.092 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.748 | -0.092 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.329 | 0.091 |
| SO2Cl2 | Sulfuryl chloride | rSCl | 2.076 | 1.987 | -0.089 |
| CH3CH(CH3)ONO | Iso-propyl nitrite | rON | 1.414 | 1.326 | -0.088 |
| F2 | Fluorine diatomic | rFF | 1.412 | 1.325 | -0.087 |
| O3 | Ozone | rOO | 1.278 | 1.192 | -0.086 |
| CH2O2 | Dioxirane | rOO | 1.516 | 1.431 | -0.085 |
| C2H5NO3 | Nitric acid, ethyl ester | rNO | 1.407 | 1.323 | -0.084 |
| HOF | Hypofluorous acid | rFO | 1.442 | 1.359 | -0.083 |
| F2O | Difluorine monoxide | rFO | 1.412 | 1.330 | -0.082 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.826 | 0.081 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.134 | -0.080 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.746 | 0.079 |
| CH3ONO | Methyl nitrite | rNO | 1.398 | 1.320 | -0.078 |
| BO2 | Boron dioxide | rBO | 1.265 | 1.188 | -0.077 |
| FNO3 | Fluorine nitrate | rFO | 1.409 | 1.332 | -0.077 |
| HNO3 | Nitric acid | rNO | 1.406 | 1.330 | -0.076 |
| CH3NO3 | Methyl nitrate | rNO | 1.402 | 1.326 | -0.076 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.326 | -0.074 |
| C2Cl2 | dichloroacetylene | rCC | 1.246 | 1.174 | -0.072 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.795 | 0.071 |
| HPO | HPO | rPO | 1.512 | 1.444 | -0.068 |
| AlO | Aluminum monoxide | rAlO | 1.618 | 1.686 | 0.068 |
| NF2 | Difluoroamino radical | rNF | 1.370 | 1.304 | -0.066 |
| KH | Potassium hydride | rHK | 2.243 | 2.308 | 0.065 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.516 | -0.064 |
| ClNO | Nitrosyl chloride | rNCl | 1.975 | 1.911 | -0.064 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.534 | -0.064 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.343 | -0.062 |
| N2F2 | (Z)-Difluorodiazene | rNF | 1.384 | 1.323 | -0.061 |
| BrF5 | bromine pentafluoride | rFBr | 1.774 | 1.714 | -0.060 |
| HNO | Nitrosyl hydride | rNH | 1.090 | 1.031 | -0.060 |
| NH2OH | hydroxylamine | rNO | 1.453 | 1.394 | -0.059 |
| C3H8O2 | Propylene glycol | rOH | 1.000 | 0.941 | -0.059 |
| SO2Cl2 | Sulfuryl chloride | rSO | 1.443 | 1.385 | -0.058 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.494 | -0.056 |
| C3H8O2 | 1,3-Propanediol | rCH | 1.140 | 1.084 | -0.056 |
| C6H5OCH3 | Anisole | rCO | 1.399 | 1.343 | -0.056 |
| C6H6 | Fulvene | rCH | 1.130 | 1.074 | -0.056 |
| C5H12O | Butane, 1-methoxy- | rCO | 1.448 | 1.392 | -0.056 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.505 | -0.055 |
| C3H5Cl3 | Propane, 1,2,3-trichloro- | rCH | 1.131 | 1.077 | -0.054 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.543 | -0.053 |
| CH3CH2NH2 | Ethylamine | rNH | 1.052 | 0.999 | -0.053 |
| HOBr | Hypobromous acid | rBrO | 1.834 | 1.781 | -0.053 |
| C5H8O | Methyl cyclopropyl ketone | rCH | 1.126 | 1.073 | -0.053 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.524 | -0.052 |
| C2H3N3 | 1H-1,2,4-Triazole | rCN | 1.377 | 1.325 | -0.052 |
| SeO2 | Selenium dioxide | rSeO | 1.607 | 1.555 | -0.052 |
| Cl2O | Dichlorine monoxide | rClO | 1.696 | 1.646 | -0.050 |