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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 | 2.350 | 0.920 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.012 | -0.448 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.546 | 0.432 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.525 | 0.412 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.522 | 0.409 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.051 | 0.350 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.764 | -0.336 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.397 | 0.302 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.599 | -0.292 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.864 | 0.215 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.049 | -0.197 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.675 | -0.112 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.559 | 0.111 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.641 | 0.101 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 2.145 | 0.098 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.153 | -0.093 |
| CO | Carbon monoxide | rCO | 1.206 | 1.125 | -0.081 |
| CO | Carbon monoxide | rCO | 1.206 | 1.125 | -0.081 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.679 | 0.081 |
| B2 | Boron diatomic | rBB | 1.590 | 1.518 | -0.072 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.513 | -0.067 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.737 | 0.064 |
| BN | boron nitride | rBN | 1.325 | 1.262 | -0.063 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.488 | -0.062 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.304 | 0.062 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.747 | 0.058 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.521 | -0.055 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.136 | 0.055 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.345 | -0.055 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.894 | 0.054 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.183 | 0.053 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.123 | 0.052 |
| B2 | Boron diatomic | rBB | 1.590 | 1.642 | 0.052 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.163 | -0.051 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.355 | -0.050 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.126 | 0.050 |