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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 | 2.348 | 0.918 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.019 | -0.441 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.539 | 0.425 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.521 | 0.408 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.519 | 0.406 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.055 | 0.354 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.395 | 0.300 |
| ONNO | NO dimer | rNN | 2.236 | 1.968 | -0.268 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.674 | -0.217 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.494 | -0.207 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.065 | -0.181 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.568 | 0.119 |
| B2 | Boron diatomic | rBB | 1.590 | 1.479 | -0.111 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.997 | -0.103 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.692 | -0.094 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.631 | 0.091 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.684 | 0.086 |
| CO | Carbon monoxide | rCO | 1.206 | 1.132 | -0.074 |
| CO | Carbon monoxide | rCO | 1.206 | 1.132 | -0.074 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.314 | 0.072 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.514 | -0.066 |
| B2 | Boron diatomic | rBB | 1.590 | 1.656 | 0.066 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.148 | -0.066 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.195 | 0.065 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.905 | 0.065 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.486 | -0.064 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.593 | 0.063 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.144 | 0.063 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.734 | 0.061 |
| B2 | Boron diatomic | rBB | 1.590 | 1.530 | -0.060 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.749 | 0.060 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.518 | -0.058 |
| SiF2 | Silicon difluoride | rFSi | 1.590 | 1.648 | 0.058 |
| HCO | Formyl radical | rCH | 1.080 | 1.137 | 0.057 |
| SiF | silicon monofluoride | rSiF | 1.604 | 1.661 | 0.057 |
| PF+ | phosphorus monofluoride cation | rFP | 1.500 | 1.556 | 0.056 |
| PF3 | Phosphorus trifluoride | rPF | 1.561 | 1.616 | 0.055 |
| F3PO | Phosphoryl fluoride | rPF | 1.524 | 1.579 | 0.055 |
| SF4 | Sulfur tetrafluoride | rSF | 1.545 | 1.599 | 0.054 |
| BN | boron nitride | rBN | 1.325 | 1.272 | -0.053 |
| H2SO4 | Sulfuric acid | rSO | 1.574 | 1.627 | 0.053 |
| SiF4 | Silicon tetrafluoride | rSiF | 1.554 | 1.607 | 0.053 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.352 | -0.053 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.649 | 0.053 |
| SiH3F | monofluorosilane | rSiF | 1.595 | 1.647 | 0.053 |
| AlCl | Aluminum monochloride | rAlCl | 2.130 | 2.182 | 0.052 |
| AlF | Aluminum monofluoride | rAlF | 1.654 | 1.707 | 0.052 |
| OClO | Chlorine dioxide | rClO | 1.470 | 1.520 | 0.051 |