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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 | 1.771 | -1.212 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.327 | 0.897 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.438 | -0.662 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.378 | -0.513 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.534 | 0.420 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.533 | 0.419 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.533 | 0.419 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.511 | 0.398 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.508 | 0.395 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.058 | 0.357 |
| ONNO | NO dimer | rNN | 2.236 | 1.906 | -0.330 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.390 | 0.295 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.458 | -0.243 |
| B2 | Boron diatomic | rBB | 1.590 | 1.366 | -0.224 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.043 | -0.203 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.394 | -0.195 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.664 | -0.123 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.571 | 0.122 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.695 | 0.097 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 2.983 | -0.096 |
| KF | Potassium Fluoride | rKF | 2.171 | 2.077 | -0.094 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.146 | 0.094 |
| Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 2.498 | -0.086 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.321 | -0.084 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.497 | -0.083 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.163 | 0.082 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.919 | 0.079 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.472 | -0.078 |
| CO | Carbon monoxide | rCO | 1.206 | 1.129 | -0.077 |
| CO | Carbon monoxide | rCO | 1.206 | 1.129 | -0.077 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.147 | 0.076 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.128 | 0.071 |
| CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.318 | -0.070 |
| B2 | Boron diatomic | rBB | 1.590 | 1.520 | -0.070 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.507 | -0.069 |
| LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.112 | -0.068 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.756 | 0.067 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.662 | 0.065 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.193 | 0.063 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.757 | -0.063 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.306 | 0.063 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.153 | -0.061 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.137 | 0.061 |
| BN | boron nitride | rBN | 1.325 | 1.265 | -0.060 |
| C6H5NH2 | aniline | rCN | 1.431 | 1.371 | -0.060 |
| HCO | Formyl radical | rCH | 1.080 | 1.140 | 0.060 |
| HPO | HPO | rPH | 1.433 | 1.492 | 0.059 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.665 | -0.059 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | rCC | 1.550 | 1.491 | -0.059 |
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.540 | 1.483 | -0.057 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.348 | -0.057 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.505 | -0.055 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 1.912 | -0.055 |
| C4H5N | Cyclopropanecarbonitrile | rCC | 1.472 | 1.418 | -0.054 |
| BrF3 | Bromine trifluoride | rFBr | 1.721 | 1.775 | 0.054 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.613 | -0.053 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.375 | -0.053 |
| SO2F2 | Sulfuryl fluoride | rFS | 1.530 | 1.583 | 0.053 |
| C5H12O | Butane, 1-methoxy- | rCO | 1.448 | 1.396 | -0.052 |
| C6H5OCH3 | Anisole | rCO | 1.399 | 1.348 | -0.051 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | rCC | 1.540 | 1.490 | -0.050 |