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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 | 2.354 | 0.924 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.011 | -0.449 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.550 | 0.436 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.062 | 0.360 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.400 | 0.305 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.608 | -0.282 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.484 | -0.217 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.052 | -0.194 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.566 | 0.118 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.191 | 0.110 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.676 | -0.110 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.643 | 0.103 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 2.148 | 0.101 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.750 | 0.101 |
| LiO | lithium oxide | rLiO | 1.688 | 1.592 | -0.096 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.693 | 0.095 |
| CO | Carbon monoxide | rCO | 1.206 | 1.127 | -0.079 |
| CO | Carbon monoxide | rCO | 1.206 | 1.127 | -0.079 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.914 | 0.074 |
| B2 | Boron diatomic | rBB | 1.590 | 1.520 | -0.070 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.140 | 0.069 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.757 | 0.068 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.119 | 0.067 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.514 | -0.066 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.306 | 0.064 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.737 | 0.064 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.140 | 0.064 |
| BN | boron nitride | rBN | 1.325 | 1.264 | -0.061 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.489 | -0.061 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.115 | 0.058 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.186 | 0.056 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.653 | 0.056 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.523 | -0.053 |
| B2 | Boron diatomic | rBB | 1.590 | 1.643 | 0.053 |
| BrF3 | Bromine trifluoride | rFBr | 1.721 | 1.774 | 0.053 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.582 | 0.052 |