|
|
IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.351 | 0.921 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.542 | 0.428 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.521 | 0.408 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.056 | 0.355 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.397 | 0.302 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.841 | -0.259 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.495 | -0.206 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.067 | -0.179 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.567 | 0.118 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.637 | 0.097 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.692 | -0.094 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.682 | 0.084 |
| CO | Carbon monoxide | rCO | 1.206 | 1.131 | -0.074 |
| CO | Carbon monoxide | rCO | 1.206 | 1.131 | -0.074 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.314 | 0.071 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.598 | 0.068 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.196 | 0.066 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.515 | -0.065 |
| B2 | Boron diatomic | rBB | 1.590 | 1.653 | 0.063 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.488 | -0.062 |
| SiF2 | Silicon difluoride | rFSi | 1.590 | 1.651 | 0.060 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.154 | -0.060 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.749 | 0.060 |
| B2 | Boron diatomic | rBB | 1.590 | 1.530 | -0.060 |
| PF+ | phosphorus monofluoride cation | rFP | 1.500 | 1.559 | 0.059 |
| SiF | silicon monofluoride | rSiF | 1.604 | 1.661 | 0.057 |
| PF3 | Phosphorus trifluoride | rPF | 1.561 | 1.617 | 0.056 |
| F3PO | Phosphoryl fluoride | rPF | 1.524 | 1.580 | 0.056 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.520 | -0.056 |
| AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.186 | 0.056 |
| BN | boron nitride | rBN | 1.325 | 1.270 | -0.055 |
| SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.600 | 0.055 |
| HCO | Formyl radical | rCH | 1.080 | 1.135 | 0.055 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.895 | 0.055 |
| SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.608 | 0.054 |
| SiH3F | monofluorosilane | rSiF | 1.595 | 1.648 | 0.054 |
| H2SO4 | Sulfuric acid | rSO | 1.574 | 1.627 | 0.053 |
| PF5 | Phosphorus pentafluoride | rPF | 1.534 | 1.585 | 0.051 |
| AlF | Aluminum monofluoride | rAlF | 1.654 | 1.705 | 0.051 |