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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.373 | 0.943 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.548 | 0.435 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.544 | 0.431 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.532 | 0.418 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.437 | 0.342 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.948 | 0.247 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.883 | 0.217 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.043 | -0.203 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.709 | 0.169 |
| KH | Potassium hydride | rHK | 2.243 | 2.387 | 0.144 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.583 | 0.135 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.627 | -0.118 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.987 | -0.113 |
| NCl | nitrogen monochloride | rNCl | 1.611 | 1.718 | 0.107 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.691 | -0.095 |
| OH- | hydroxide anion | rOH | 0.964 | 1.058 | 0.094 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.681 | 0.092 |
| CH3OCl | methyl hypochlorite | rCO | 1.389 | 1.479 | 0.090 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.978 | 0.089 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.169 | 0.088 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.907 | 0.086 |
| HO2 | Hydroperoxy radical | rOO | 1.331 | 1.416 | 0.086 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.966 | -0.085 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.325 | 0.083 |
| BrO | Bromine monoxide | rOBr | 1.718 | 1.800 | 0.082 |
| O2+ | diatomic oxygen cation | rOO | 1.116 | 1.196 | 0.080 |
| NO- | nitric oxide anion | rNO | 1.258 | 1.333 | 0.075 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 1.972 | -0.075 |
| NO- | nitric oxide anion | rNO | 1.258 | 1.330 | 0.072 |
| CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.458 | 0.070 |
| CH2O2 | Dioxirane | rCO | 1.388 | 1.457 | 0.069 |
| HCNO | fulminic acid | rNO | 1.199 | 1.267 | 0.068 |
| NF | nitrogen fluoride | rNF | 1.317 | 1.383 | 0.066 |
| NCl | nitrogen monochloride | rNCl | 1.611 | 1.671 | 0.060 |
| CH3I | methyl iodide | rCI | 2.136 | 2.195 | 0.059 |
| C3H8O2 | 1,3-Propanediol | rCO | 1.410 | 1.468 | 0.058 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.032 | 0.057 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.697 | 0.057 |
| CF2 | Difluoromethylene | rCF | 1.297 | 1.354 | 0.057 |
| HCF | Fluoromethylene | rCF | 1.305 | 1.362 | 0.057 |
| NH2OH | hydroxylamine | rNO | 1.453 | 1.510 | 0.057 |
| BH3NH3 | borane ammonia | rBN | 1.645 | 1.699 | 0.053 |
| MgH+ | magnesium monohydride cation | rHMg | 1.652 | 1.704 | 0.052 |
| CH2O2 | Dioxirane | rOO | 1.516 | 1.568 | 0.052 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.533 | 0.051 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.087 | -0.051 |