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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| CH3CHNOH | Acetaldoxime | rOH | 0.956 | 3.054 | 2.098 |
| C5H6 | Cyclopropylacetylene | rCC | 1.527 | 3.106 | 1.579 |
| CH3CHCHCH3 | 2-Butene, (E)- | rCC | 1.508 | 3.045 | 1.537 |
| C3H4 | cyclopropene | rCH | 1.088 | 2.476 | 1.388 |
| C3H4 | cyclopropene | rCH | 1.072 | 2.307 | 1.235 |
| HBO | Boron hydride oxide | rBO | 1.200 | 2.373 | 1.173 |
| C5H6 | Cyclopropylacetylene | rCH | 1.055 | 2.209 | 1.154 |
| C5H8 | Cyclopentene | rCH | 1.085 | 2.140 | 1.055 |
| C5H6 | Cyclopropylacetylene | rCC | 1.211 | 2.222 | 1.011 |
| CH3CHNOH | Acetaldoxime | rCH | 1.085 | 2.070 | 0.985 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.342 | 0.912 |
| CH3CHNOH | Acetaldoxime | rNO | 1.408 | 2.256 | 0.848 |
| C5H8 | Cyclopentene | rCC | 1.518 | 2.350 | 0.832 |
| HNCO | Isocyanic acid | rCN | 1.214 | 2.030 | 0.816 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.789 | -0.671 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.610 | -0.490 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.272 | -0.429 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.534 | 0.420 |
| CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.506 | 1.092 | -0.414 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.525 | 0.412 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.523 | 0.410 |
| C5H6 | Cyclopropylacetylene | rCC | 1.422 | 1.818 | 0.396 |
| C5H6 | Cyclopropylacetylene | rCC | 1.503 | 1.818 | 0.315 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.394 | 0.299 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.385 | -0.264 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.965 | 0.264 |
| CH3CHCHCH3 | 2-Butene, (E)- | rCC | 1.347 | 1.086 | -0.261 |
| CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.346 | 1.092 | -0.254 |
| HNCO | Isocyanic acid | rCO | 1.164 | 0.935 | -0.229 |
| N2O3 | Dinitrogen trioxide | rNN | 1.864 | 1.655 | -0.209 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.058 | -0.188 |
| C5H8 | Cyclopentene | rCC | 1.350 | 1.507 | 0.157 |
| Cu2 | Copper dimer | rCuCu | 2.220 | 2.074 | -0.146 |
| FO | Oxygen monofluoride | rFO | 1.354 | 1.499 | 0.144 |
| CaH | Calcium monohydride | rHCa | 2.003 | 2.143 | 0.141 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.680 | 0.140 |
| CaCl | calcium monochloride | rClCa | 2.437 | 2.568 | 0.131 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.358 | 0.120 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.555 | 0.106 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.685 | -0.101 |
| CaOH | Calcium monohydroxide | rOCa | 1.976 | 2.070 | 0.094 |
| KH | Potassium hydride | rHK | 2.243 | 2.334 | 0.092 |
| CH3CHNOH | Acetaldoxime | rCN | 1.276 | 1.366 | 0.090 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.635 | -0.089 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.157 | -0.089 |
| HNO2 | Nitrous acid | rNO | 1.442 | 1.357 | -0.085 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.162 | 0.081 |
| FNO3 | Fluorine nitrate | rNO | 1.507 | 1.426 | -0.081 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.158 | 0.080 |
| KCl | Potassium Chloride | rKCl | 2.667 | 2.744 | 0.077 |
| FNO | Nitrosyl fluoride | rNF | 1.512 | 1.437 | -0.075 |
| LiO | lithium oxide | rLiO | 1.688 | 1.614 | -0.074 |
| CaF | Calcuium monofluoride | rFCa | 1.967 | 2.039 | 0.072 |
| CO | Carbon monoxide | rCO | 1.206 | 1.134 | -0.072 |
| CO | Carbon monoxide | rCO | 1.206 | 1.134 | -0.072 |
| B2 | Boron diatomic | rBB | 1.590 | 1.522 | -0.068 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.677 | -0.068 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.309 | 0.066 |
| S2Cl2 | Disulfur dichloride | rSS | 1.931 | 1.997 | 0.066 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.336 | -0.064 |
| SO2Cl2 | Sulfuryl chloride | rSCl | 2.076 | 2.013 | -0.063 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.517 | -0.063 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.950 | 0.061 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.732 | 0.059 |
| LiH | Lithium Hydride | rLiH | 1.595 | 1.650 | 0.055 |
| BO2 | Boron dioxide | rBO | 1.265 | 1.211 | -0.054 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.523 | -0.053 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.847 | -0.053 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.183 | 0.053 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.507 | -0.053 |
| AlO | Aluminum monoxide | rAlO | 1.618 | 1.671 | 0.053 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.086 | -0.052 |
| C2H5NO3 | Nitric acid, ethyl ester | rNO | 1.407 | 1.355 | -0.052 |
| C2Cl2 | dichloroacetylene | rCC | 1.246 | 1.194 | -0.052 |
| FO2 | Dioxygen monofluoride | rOO | 1.200 | 1.252 | 0.052 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.872 | 0.051 |
| BrO | Bromine monoxide | rOBr | 1.718 | 1.769 | 0.051 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.412 | -0.051 |
| C3H8O2 | 1,3-Propanediol | rCH | 1.140 | 1.090 | -0.050 |