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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.957 | -1.026 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.345 | 0.915 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.008 | -0.452 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.539 | 0.425 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.520 | 0.407 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.517 | 0.404 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.030 | 0.329 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.393 | 0.298 |
| ONNO | NO dimer | rNN | 2.236 | 1.953 | -0.283 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.484 | -0.217 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.052 | -0.194 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.703 | -0.188 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.942 | -0.158 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.675 | -0.111 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.639 | 0.099 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.148 | -0.098 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.126 | -0.088 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.535 | 0.086 |
| CO | Carbon monoxide | rCO | 1.206 | 1.123 | -0.083 |
| CO | Carbon monoxide | rCO | 1.206 | 1.123 | -0.083 |
| B2 | Boron diatomic | rBB | 1.590 | 1.515 | -0.075 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.508 | -0.072 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.577 | -0.072 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.483 | -0.067 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.144 | 0.063 |
| BN | boron nitride | rBN | 1.325 | 1.264 | -0.061 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.515 | -0.061 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.340 | -0.060 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.302 | 0.059 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.505 | -0.055 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.351 | -0.054 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.375 | -0.053 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.352 | -0.053 |
| B2 | Boron diatomic | rBB | 1.590 | 1.642 | 0.052 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.181 | 0.051 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.813 | -0.051 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.088 | -0.050 |