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IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H6O2 | 1,2-Ethanediol | rOH | 0.950 | 2.090 | 1.140 |
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.970 | -1.013 |
| C2H6O2 | 1,2-Ethanediol | rCO | 1.420 | 2.367 | 0.947 |
| C2H6O2 | 1,2-Ethanediol | rCH | 1.093 | 1.963 | 0.870 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.554 | 0.440 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.530 | 0.417 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.050 | 0.349 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.406 | 0.311 |
| ONNO | NO dimer | rNN | 2.236 | 1.968 | -0.268 |
| 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 | 1.681 | -0.105 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.552 | 0.104 |
| 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 | 1.360 | -0.066 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.115 | 0.063 |
| BN | boron nitride | rBN | 1.325 | 1.264 | -0.061 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.599 | 0.059 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.491 | -0.059 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.301 | 0.059 |
| ClNO2 | Nitryl chloride | rNCl | 1.840 | 1.899 | 0.059 |
| ClS2 | Sulfur chloride | rSCl | 2.071 | 2.128 | 0.057 |
| ClOOCl | Dichlorine dioxide | rOCl | 1.704 | 1.761 | 0.057 |
| CH2SHCH2SH | 1,2-Ethanedithiol | rSH | 1.400 | 1.345 | -0.055 |
| LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.125 | -0.055 |
| SOCl2 | thionyl chloride | rSCl | 2.076 | 2.129 | 0.053 |
| S2Cl2 | Disulfur dichloride | rSCl | 2.057 | 2.109 | 0.052 |