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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 | 1.727 | -1.256 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.334 | 0.904 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.382 | -0.508 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.534 | 0.420 |
| ONNO | NO dimer | rNN | 2.236 | 1.831 | -0.405 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.514 | 0.401 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.511 | 0.398 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.036 | 0.335 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.394 | 0.299 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.841 | -0.259 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.465 | -0.236 |
| B2 | Boron diatomic | rBB | 1.590 | 1.381 | -0.209 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.051 | -0.195 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.404 | -0.185 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.567 | 0.119 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.670 | -0.116 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.115 | 0.112 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 2.969 | -0.110 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.534 | 0.097 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.057 | 0.090 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.685 | 0.087 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.133 | 0.081 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.161 | 0.080 |
| Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 2.505 | -0.079 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.503 | -0.077 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.330 | -0.075 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.475 | -0.075 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.140 | -0.074 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.313 | 0.070 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.197 | 0.067 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.510 | -0.066 |
| CO | Carbon monoxide | rCO | 1.206 | 1.140 | -0.066 |
| CO | Carbon monoxide | rCO | 1.206 | 1.140 | -0.066 |
| CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.326 | -0.062 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.734 | 0.061 |
| B2 | Boron diatomic | rBB | 1.590 | 1.530 | -0.060 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.588 | 0.058 |
| HCO | Formyl radical | rCH | 1.080 | 1.137 | 0.057 |
| C6H5NH2 | aniline | rCN | 1.431 | 1.376 | -0.055 |
| HPO | HPO | rPH | 1.433 | 1.488 | 0.055 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.743 | 0.054 |
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.540 | 1.486 | -0.054 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.125 | 0.054 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.028 | 0.053 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.110 | 0.053 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.352 | -0.053 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | rCC | 1.550 | 1.498 | -0.052 |
| BN | boron nitride | rBN | 1.325 | 1.273 | -0.052 |
| LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.128 | -0.052 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.508 | -0.052 |
| ClFO3 | Perchloryl fluoride | rClO | 1.400 | 1.451 | 0.051 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.674 | -0.051 |