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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| CH3NHCH3 | Dimethylamine | rCH | 1.084 | 3.352 | 2.268 |
| C3H4 | cyclopropene | rCH | 1.088 | 2.486 | 1.398 |
| C3H4 | cyclopropene | rCH | 1.072 | 2.311 | 1.239 |
| HBO | Boron hydride oxide | rBO | 1.200 | 2.388 | 1.188 |
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.988 | -0.995 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.344 | 0.914 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.787 | -0.673 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.589 | -0.511 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.393 | 0.502 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.534 | 0.420 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.523 | 0.410 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.408 | 0.313 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.960 | 0.259 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.469 | -0.232 |
| B2 | Boron diatomic | rBB | 1.590 | 1.386 | -0.204 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.017 | -0.203 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.068 | -0.178 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.389 | 0.152 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.640 | -0.146 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.566 | 0.129 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.130 | 0.128 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.599 | -0.126 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.652 | 0.112 |
| HCO | Formyl radical | rCH | 1.080 | 1.191 | 0.111 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.638 | -0.107 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.555 | 0.106 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.773 | 0.100 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.074 | 0.098 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.680 | 0.082 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.820 | -0.080 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.968 | 0.079 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.321 | 0.079 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.571 | -0.078 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.386 | -0.077 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.044 | 0.077 |
| KH | Potassium hydride | rHK | 2.243 | 2.318 | 0.075 |
| HCO | Formyl radical | rCO | 1.198 | 1.123 | -0.075 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.139 | -0.075 |
| LiO | lithium oxide | rLiO | 1.688 | 1.613 | -0.075 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.741 | 0.074 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.153 | 0.074 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.712 | 0.073 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.936 | 0.072 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.152 | 0.071 |
| O2+ | diatomic oxygen cation | rOO | 1.116 | 1.187 | 0.071 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.551 | 0.070 |
| B2 | Boron diatomic | rBB | 1.590 | 1.521 | -0.069 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.983 | -0.069 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.907 | 0.067 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.517 | -0.063 |
| NS | Mononitrogen monosulfide | rNS | 1.497 | 1.435 | -0.063 |
| PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.595 | 0.061 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.491 | -0.059 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.341 | -0.059 |
| HNO2 | Nitrous acid | rNO | 1.442 | 1.385 | -0.057 |
| SO+ | sulfur monoxide cation | rOS | 1.424 | 1.481 | 0.057 |
| ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.031 | 0.056 |
| CO | Carbon monoxide | rCO | 1.206 | 1.150 | -0.056 |
| CO | Carbon monoxide | rCO | 1.206 | 1.150 | -0.056 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.185 | 0.055 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.523 | -0.053 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.377 | -0.051 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.581 | 0.051 |