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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 | 2.343 | 0.913 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.794 | -0.666 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.542 | 0.428 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 4.314 | 0.424 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.527 | 0.414 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.524 | 0.411 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.402 | 0.307 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.991 | 0.290 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.818 | -0.282 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.375 | -0.274 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.465 | -0.236 |
| B2 | Boron diatomic | rBB | 1.590 | 1.385 | -0.205 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.064 | -0.182 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.635 | -0.152 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.379 | 0.141 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.659 | 0.119 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.711 | 0.113 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.952 | 0.112 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.552 | 0.104 |
| LiO | lithium oxide | rLiO | 1.688 | 1.589 | -0.100 |
| ClNO | Nitrosyl chloride | rNCl | 1.975 | 2.074 | 0.099 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 2.134 | 0.087 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.503 | -0.086 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.163 | -0.083 |
| PS | phosphorus sulfide | rPS | 1.900 | 1.817 | -0.083 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.323 | 0.080 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.711 | 0.072 |
| HNO2 | Nitrous acid | rNO | 1.442 | 1.371 | -0.071 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.068 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.068 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.515 | -0.065 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.141 | 0.065 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.737 | 0.064 |
| B2 | Boron diatomic | rBB | 1.590 | 1.526 | -0.064 |
| BrF5 | bromine pentafluoride | rFBr | 1.689 | 1.751 | 0.062 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.155 | -0.059 |
| Se2 | Selenium diatomic | rSeSe | 2.166 | 2.225 | 0.059 |
| SO | Sulfur monoxide | rSO | 1.481 | 1.539 | 0.058 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.493 | -0.057 |
| LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.123 | -0.057 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.186 | 0.056 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.344 | -0.056 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.085 | -0.053 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.941 | 0.052 |
| I2 | Iodine diatomic | rII | 2.665 | 2.718 | 0.052 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.672 | -0.052 |
| ClF3 | Chlorine trifluoride | rFCl | 1.697 | 1.749 | 0.052 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.524 | -0.052 |
| Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 2.532 | -0.052 |
| As2 | Arsenic diatomic | rAsAs | 2.103 | 2.154 | 0.051 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.378 | -0.050 |