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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| Ne2 | Neon dimer | rNeNe | 3.100 | 4.340 | 1.240 |
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.957 | -1.026 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.352 | 0.922 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.019 | -0.441 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.542 | 0.428 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.523 | 0.410 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.519 | 0.406 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.034 | 0.333 |
| ONNO | NO dimer | rNN | 2.236 | 1.928 | -0.308 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.398 | 0.303 |
| B2 | Boron diatomic | rBB | 1.590 | 1.374 | -0.216 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.682 | -0.209 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.494 | -0.207 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.066 | -0.180 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.566 | 0.117 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.698 | -0.089 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.685 | 0.087 |
| CO | Carbon monoxide | rCO | 1.206 | 1.130 | -0.075 |
| CO | Carbon monoxide | rCO | 1.206 | 1.130 | -0.075 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.315 | 0.072 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.512 | -0.068 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.148 | -0.066 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.486 | -0.064 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.593 | 0.063 |
| B2 | Boron diatomic | rBB | 1.590 | 1.529 | -0.061 |
| AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.191 | 0.061 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.190 | 0.060 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.732 | 0.059 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.518 | -0.058 |
| SiF2 | Silicon difluoride | rFSi | 1.590 | 1.646 | 0.056 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.808 | -0.056 |
| BN | boron nitride | rBN | 1.325 | 1.269 | -0.056 |
| PF3 | Phosphorus trifluoride | rPF | 1.561 | 1.616 | 0.055 |
| SiF | silicon monofluoride | rSiF | 1.604 | 1.660 | 0.055 |
| SiH3F | monofluorosilane | rSiF | 1.595 | 1.646 | 0.052 |
| PF | phosphorus monofluoride | rPF | 1.593 | 1.644 | 0.051 |
| ClFO3 | Perchloryl fluoride | rClO | 1.400 | 1.451 | 0.051 |
| H2SO4 | Sulfuric acid | rSO | 1.574 | 1.624 | 0.050 |
| F3PO | Phosphoryl fluoride | rPF | 1.524 | 1.574 | 0.050 |