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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.340 | 3.319 | 1.979 |
| CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.346 | 3.172 | 1.826 |
| C3H4 | cyclopropene | rCH | 1.088 | 2.483 | 1.395 |
| C3H4 | cyclopropene | rCH | 1.072 | 2.309 | 1.237 |
| CH3CHCHCH3 | 2-Butene, (Z)- | rCC | 1.506 | 2.544 | 1.038 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.363 | 0.933 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 2.003 | -0.457 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.552 | 0.438 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.530 | 0.417 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.460 | 1.080 | -0.380 |
| ONNO | NO dimer | rNN | 2.236 | 1.868 | -0.368 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.060 | 0.359 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.405 | 0.310 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.802 | -0.298 |
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.540 | 1.343 | -0.197 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.507 | -0.194 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.065 | -0.181 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.680 | -0.106 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.551 | 0.102 |
| CO | Carbon monoxide | rCO | 1.206 | 1.126 | -0.080 |
| CO | Carbon monoxide | rCO | 1.206 | 1.126 | -0.080 |
| B2 | Boron diatomic | rBB | 1.590 | 1.516 | -0.074 |
| ClOOCl | Dichlorine dioxide | rOO | 1.426 | 1.354 | -0.071 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.665 | 0.067 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.905 | 0.065 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.515 | -0.065 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.605 | 0.065 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.145 | 0.064 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.114 | 0.062 |
| ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.767 | 0.062 |
| BN | boron nitride | rBN | 1.325 | 1.264 | -0.061 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.841 | 0.060 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.302 | 0.059 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.491 | -0.059 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | rCCl | 1.803 | 1.860 | 0.057 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.130 | 0.054 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.125 | 0.054 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.346 | -0.054 |
| HNO2 | Nitrous acid | rNO | 1.442 | 1.391 | -0.051 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.107 | 0.050 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.526 | -0.050 |