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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.521 | 3.398 | 1.877 |
| C6H8 | 1,3-Cyclohexadiene | rCH | 1.090 | 2.456 | 1.366 |
| C6H8 | 1,3-Cyclohexadiene | rCH | 1.100 | 2.247 | 1.147 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.365 | 0.935 |
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.466 | 2.205 | 0.739 |
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.536 | 1.088 | -0.448 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.550 | 0.436 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.534 | 0.421 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.530 | 0.417 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.065 | 0.364 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.407 | 0.312 |
| C6H8 | 1,3-Cyclohexadiene | rCC | 1.349 | 1.088 | -0.261 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.514 | -0.187 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.068 | -0.178 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.220 | 0.140 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.573 | 0.124 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.988 | -0.112 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.683 | -0.103 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.679 | 0.081 |
| FO2 | Dioxygen monofluoride | rFO | 1.649 | 1.571 | -0.078 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.146 | 0.075 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.912 | 0.072 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.147 | 0.071 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.311 | 0.068 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.068 |
| CO | Carbon monoxide | rCO | 1.206 | 1.138 | -0.068 |
| B2 | Boron diatomic | rBB | 1.590 | 1.524 | -0.066 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.121 | 0.064 |
| CH3CHClCH2CH3 | Butane, 2-chloro- | rCCl | 1.781 | 1.844 | 0.063 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.114 | 0.062 |
| CH3CCl(CH3)CH3 | Propane, 2-chloro-2-methyl- | rCCl | 1.803 | 1.864 | 0.061 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.597 | 0.057 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.185 | 0.055 |
| Cl2 | Chlorine diatomic | rClCl | 1.988 | 2.043 | 0.055 |
| ClF3 | Chlorine trifluoride | rFCl | 1.597 | 1.651 | 0.054 |
| H2SO4 | Sulfuric acid | rSO | 1.574 | 1.628 | 0.054 |
| BN | boron nitride | rBN | 1.325 | 1.271 | -0.054 |
| ClFO3 | Perchloryl fluoride | rClO | 1.400 | 1.454 | 0.054 |
| OClO | Chlorine dioxide | rClO | 1.470 | 1.523 | 0.054 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.497 | -0.053 |
| MgOH | magnesium hydroxide | rMgO | 1.767 | 1.820 | 0.053 |
| S2Cl2 | Disulfur dichloride | rSS | 1.931 | 1.982 | 0.051 |
| SCl2 | Sulfur dichloride | rSCl | 2.014 | 2.065 | 0.051 |
| B2 | Boron diatomic | rBB | 1.590 | 1.640 | 0.050 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.020 | 2.070 | 0.050 |