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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C5H8 | 1,4-Pentadiene | rCH | 1.110 | 5.605 | 4.495 |
| C5H8 | 1,4-Pentadiene | rCC | 1.511 | 4.765 | 3.254 |
| C5H8 | 1,4-Pentadiene | rCC | 1.339 | 3.563 | 2.224 |
| CH3CH(NH2)COOH | Alanine | rCN | 1.471 | 3.422 | 1.951 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.449 | -0.651 |
| CH3CH(NH2)COOH | Alanine | rCC | 1.509 | 0.975 | -0.534 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.556 | 0.442 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.535 | 0.422 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.531 | 0.418 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.479 | -0.412 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.070 | 0.369 |
| CH3CH(NH2)COOH | Alanine | rCC | 1.544 | 1.909 | 0.365 |
| CH3CH(NH2)COOH | Alanine | rCO | 1.192 | 1.540 | 0.348 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.411 | 0.316 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.003 | -0.216 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.487 | -0.214 |
| B2 | Boron diatomic | rBB | 1.590 | 1.379 | -0.211 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.067 | -0.179 |
| CH3CH(NH2)COOH | Alanine | rCO | 1.347 | 1.212 | -0.135 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.567 | 0.118 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.675 | -0.111 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.944 | -0.107 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.622 | -0.103 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.938 | 0.098 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.098 | 0.096 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.176 | 0.095 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.651 | -0.094 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.626 | 0.086 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.321 | 0.078 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.514 | 0.077 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.673 | 0.075 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.745 | 0.072 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.194 | 0.064 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.150 | -0.064 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.927 | 0.063 |
| CO | Carbon monoxide | rCO | 1.206 | 1.143 | -0.063 |
| CO | Carbon monoxide | rCO | 1.206 | 1.143 | -0.063 |
| N2O4 | Dinitrogen tetroxide | rNN | 1.782 | 1.843 | 0.061 |
| HCO | Formyl radical | rCH | 1.080 | 1.140 | 0.060 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.531 | -0.058 |
| CHF2Cl | difluorochloromethane | rCCl | 1.747 | 1.804 | 0.057 |
| HPO | HPO | rPH | 1.433 | 1.490 | 0.057 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.109 | 0.057 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.494 | -0.056 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.652 | 0.055 |
| B2 | Boron diatomic | rBB | 1.590 | 1.536 | -0.054 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 1.993 | -0.054 |
| MgOH | magnesium hydroxide | rMgO | 1.767 | 1.821 | 0.054 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.028 | 0.053 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.353 | -0.052 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.833 | 0.052 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.127 | 0.051 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.107 | 0.050 |