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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 | 2.365 | 0.935 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.538 | 0.425 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.533 | 0.420 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.533 | 0.419 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.436 | 0.341 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.014 | 0.313 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 3.334 | 0.234 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.459 | 0.222 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.042 | -0.204 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.608 | 0.171 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.167 | 0.165 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.596 | -0.148 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.903 | -0.148 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.225 | 0.144 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.584 | 0.135 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.595 | 0.135 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 1.922 | -0.124 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.661 | 0.121 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.333 | 0.113 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.620 | -0.104 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.689 | -0.098 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.367 | -0.096 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.979 | 0.090 |
| OH- | hydroxide anion | rOH | 0.964 | 1.049 | 0.085 |
| NCl | nitrogen monochloride | rNCl | 1.611 | 1.693 | 0.083 |
| CH3OCl | methyl hypochlorite | rCO | 1.389 | 1.469 | 0.080 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.321 | 0.079 |
| NO- | nitric oxide anion | rNO | 1.258 | 1.335 | 0.077 |
| NO- | nitric oxide anion | rNO | 1.258 | 1.335 | 0.077 |
| KH | Potassium hydride | rHK | 2.243 | 2.316 | 0.074 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.738 | 0.071 |
| NaBr | Sodium Bromide | rNaBr | 2.502 | 2.434 | -0.068 |
| O2+ | diatomic oxygen cation | rOO | 1.116 | 1.184 | 0.068 |
| CH3ONO | Methyl nitrite | rNO | 1.398 | 1.465 | 0.067 |
| B2 | Boron diatomic | rBB | 1.590 | 1.655 | 0.065 |
| BrO | Bromine monoxide | rOBr | 1.718 | 1.781 | 0.064 |
| CH2O2 | Dioxirane | rCO | 1.388 | 1.451 | 0.063 |
| C2H5NO3 | Nitric acid, ethyl ester | rNO | 1.407 | 1.469 | 0.062 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.112 | 0.060 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.026 | 0.059 |
| B2 | Boron diatomic | rBB | 1.590 | 1.531 | -0.059 |
| NF | nitrogen fluoride | rNF | 1.317 | 1.375 | 0.058 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.033 | 0.058 |
| C3H8O2 | 1,3-Propanediol | rCO | 1.410 | 1.468 | 0.058 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.523 | -0.057 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.033 | 0.057 |
| CCl2 | dichloromethylene | rCCl | 1.711 | 1.767 | 0.056 |
| Zn(CH3)2 | dimethyl zinc | rZnC | 1.930 | 1.875 | -0.055 |
| CF3OF | Trifluoromethylhypofluorite | rOF | 1.421 | 1.474 | 0.053 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.742 | 0.053 |
| CF2 | Difluoromethylene | rCF | 1.297 | 1.350 | 0.052 |
| HF+ | hydrogen fluoride cation | rHF | 1.014 | 1.066 | 0.052 |