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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 | 1.972 | -1.011 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.349 | 0.919 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.800 | -0.660 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.444 | 0.554 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.538 | 0.424 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.412 | 0.317 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.385 | -0.264 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.954 | 0.253 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.478 | -0.223 |
| B2 | Boron diatomic | rBB | 1.590 | 1.391 | -0.199 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.073 | -0.173 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.391 | 0.153 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.119 | 0.143 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.645 | -0.141 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.680 | 0.140 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.572 | 0.135 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.102 | 0.135 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.716 | 0.118 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.787 | 0.114 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.561 | 0.113 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.111 | 0.109 |
| KF | Potassium Fluoride | rKF | 2.171 | 2.273 | 0.101 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.762 | 0.095 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.982 | 0.093 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.171 | 0.092 |
| N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.868 | 0.086 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.906 | 0.085 |
| FNO | Nitrosyl fluoride | rNF | 1.512 | 1.593 | 0.081 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.323 | 0.081 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.820 | -0.080 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.171 | -0.075 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.937 | 0.073 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.142 | -0.072 |
| O2+ | diatomic oxygen cation | rOO | 1.116 | 1.187 | 0.071 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.551 | 0.070 |
| FNO3 | Fluorine nitrate | rNO | 1.507 | 1.575 | 0.068 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.332 | -0.068 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.596 | 0.066 |
| NS | Mononitrogen monosulfide | rNS | 1.497 | 1.432 | -0.065 |
| B2 | Boron diatomic | rBB | 1.590 | 1.525 | -0.065 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.702 | 0.063 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.518 | -0.062 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 3.160 | 0.060 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.492 | -0.058 |
| NaF | sodium fluoride | rNaF | 1.926 | 1.983 | 0.057 |
| SO+ | sulfur monoxide cation | rOS | 1.424 | 1.481 | 0.057 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.082 | -0.056 |
| Li2O | dilithium oxide | rLiO | 1.606 | 1.662 | 0.056 |
| Se2 | Selenium diatomic | rSeSe | 2.166 | 2.221 | 0.055 |
| CO | Carbon monoxide | rCO | 1.206 | 1.151 | -0.054 |
| CO | Carbon monoxide | rCO | 1.206 | 1.151 | -0.054 |
| As2 | Arsenic diatomic | rAsAs | 2.103 | 2.157 | 0.054 |
| KH | Potassium hydride | rHK | 2.243 | 2.296 | 0.054 |
| ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.029 | 0.054 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.742 | 0.053 |
| SSO | Disulfur monoxide | rSO | 1.456 | 1.509 | 0.053 |
| LiBr | Lithium Bromide | rLiBr | 2.170 | 2.223 | 0.053 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.524 | -0.052 |
| H2SO4 | Sulfuric acid | rSO | 1.574 | 1.625 | 0.051 |
| SO2 | Sulfur dioxide | rSO | 1.432 | 1.482 | 0.050 |