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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.345 | 0.915 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.797 | -0.663 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.396 | 0.506 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.544 | 0.430 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.529 | 0.416 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.403 | 0.308 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.991 | 0.290 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.820 | -0.280 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.375 | -0.274 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.469 | -0.232 |
| B2 | Boron diatomic | rBB | 1.590 | 1.387 | -0.203 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.066 | -0.180 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.695 | 0.155 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.636 | -0.151 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.381 | 0.143 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.957 | 0.117 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.714 | 0.116 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.553 | 0.104 |
| ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.078 | 0.103 |
| LiO | lithium oxide | rLiO | 1.688 | 1.593 | -0.095 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.168 | 0.089 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 2.135 | 0.089 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.818 | -0.082 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.164 | -0.082 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.324 | 0.081 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.970 | 0.081 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.748 | 0.075 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.712 | 0.073 |
| NS | Mononitrogen monosulfide | rNS | 1.497 | 1.429 | -0.068 |
| CO | Carbon monoxide | rCO | 1.206 | 1.139 | -0.067 |
| CO | Carbon monoxide | rCO | 1.206 | 1.139 | -0.067 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.143 | 0.067 |
| Se2 | Selenium diatomic | rSeSe | 2.166 | 2.231 | 0.065 |
| As2 | Arsenic diatomic | rAsAs | 2.103 | 2.166 | 0.063 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.517 | -0.063 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.752 | 0.063 |
| B2 | Boron diatomic | rBB | 1.590 | 1.528 | -0.062 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.540 | 0.059 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.156 | -0.058 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.187 | 0.057 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.532 | -0.057 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.344 | -0.056 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.494 | -0.056 |
| ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.750 | 0.053 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |