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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H8N2 | Ethylenediamine | rCH | 1.109 | 2.728 | 1.619 |
| C6H8 | 1,4-Cyclohexadiene | rCC | 1.347 | 2.533 | 1.186 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.342 | 0.912 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.021 | -0.439 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.537 | 0.423 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.521 | 0.408 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.402 | 0.307 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.997 | 0.296 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.379 | -0.270 |
| C6H8 | 1,4-Cyclohexadiene | rCC | 1.511 | 1.759 | 0.248 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.474 | -0.227 |
| B2 | Boron diatomic | rBB | 1.590 | 1.381 | -0.209 |
| CH2CCHCH3 | 1,2-Butadiene | rCC | 1.515 | 1.310 | -0.205 |
| CH2CCHCH3 | 1,2-Butadiene | rCC | 1.314 | 1.503 | 0.189 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.076 | -0.170 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.709 | 0.169 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.640 | -0.147 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.982 | -0.118 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.974 | 0.085 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.529 | 0.081 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.317 | 0.074 |
| SO+ | sulfur monoxide cation | rOS | 1.424 | 1.350 | -0.074 |
| NS | Mononitrogen monosulfide | rNS | 1.497 | 1.423 | -0.074 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.829 | -0.071 |
| B2 | Boron diatomic | rBB | 1.590 | 1.521 | -0.069 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.067 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.067 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.513 | -0.067 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.336 | -0.064 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.488 | -0.062 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.082 | -0.056 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.373 | -0.055 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.893 | 0.053 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.649 | 0.051 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.180 | 0.050 |