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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.521 | 3.396 | 1.875 |
| C6H8 | 1,3-Cyclohexadiene | rCH | 1.090 | 2.461 | 1.371 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 2.567 | -1.324 |
| C6H8 | 1,3-Cyclohexadiene | rCH | 1.100 | 2.250 | 1.150 |
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.991 | -0.992 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 2.598 | 0.949 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.346 | 0.916 |
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.466 | 2.207 | 0.741 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.792 | -0.668 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.593 | -0.507 |
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.536 | 1.088 | -0.448 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.536 | 0.422 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.966 | 0.265 |
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.349 | 1.088 | -0.261 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.479 | -0.222 |
| B2 | Boron diatomic | rBB | 1.590 | 1.389 | -0.201 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.029 | -0.191 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.073 | -0.173 |
| FO | Oxygen monofluoride | rFO | 1.354 | 1.506 | 0.152 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.641 | -0.146 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.680 | 0.140 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.566 | 0.129 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.130 | 0.128 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.782 | 0.109 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.556 | 0.108 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.646 | -0.099 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.075 | 0.099 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.169 | 0.091 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.978 | 0.089 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.684 | 0.086 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.323 | 0.080 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.821 | -0.079 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.044 | 0.077 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.386 | -0.076 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.715 | 0.076 |
| KH | Potassium hydride | rHK | 2.243 | 2.318 | 0.075 |
| ONNO | NO dimer | rNN | 2.236 | 2.161 | -0.075 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.139 | -0.075 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.741 | 0.074 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.937 | 0.073 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.553 | 0.072 |
| O2+ | diatomic oxygen cation | rOO | 1.116 | 1.188 | 0.072 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.152 | 0.071 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.909 | 0.069 |
| LiO | lithium oxide | rLiO | 1.688 | 1.619 | -0.069 |
| B2 | Boron diatomic | rBB | 1.590 | 1.523 | -0.067 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.985 | -0.066 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.517 | -0.063 |
| NS | Mononitrogen monosulfide | rNS | 1.497 | 1.436 | -0.061 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.341 | -0.059 |
| ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.033 | 0.058 |
| SO+ | sulfur monoxide cation | rOS | 1.424 | 1.482 | 0.058 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.493 | -0.057 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.185 | 0.055 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.585 | 0.055 |
| CO | Carbon monoxide | rCO | 1.206 | 1.151 | -0.055 |
| CO | Carbon monoxide | rCO | 1.206 | 1.151 | -0.055 |
| Se2 | Selenium diatomic | rSeSe | 2.166 | 2.220 | 0.054 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |
| Li2O | dilithium oxide | rLiO | 1.606 | 1.658 | 0.052 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.525 | -0.051 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.740 | 0.051 |