|
|
IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 1.774 | -1.209 |
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.328 | 0.898 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.539 | -0.561 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.371 | -0.519 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.529 | 0.415 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.507 | 0.394 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.504 | 0.391 |
| ONNO | NO dimer | rNN | 2.236 | 1.867 | -0.369 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.037 | 0.336 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.389 | 0.294 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.459 | -0.242 |
| B2 | Boron diatomic | rBB | 1.590 | 1.366 | -0.224 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.045 | -0.201 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.662 | -0.125 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 2.972 | -0.107 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.153 | 0.101 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.544 | 0.095 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.120 | -0.094 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.319 | -0.086 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.494 | -0.086 |
| Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 2.498 | -0.086 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.469 | -0.081 |
| CO | Carbon monoxide | rCO | 1.206 | 1.128 | -0.078 |
| CO | Carbon monoxide | rCO | 1.206 | 1.128 | -0.078 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.158 | 0.077 |
| LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.105 | -0.075 |
| CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.314 | -0.074 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.504 | -0.072 |
| B2 | Boron diatomic | rBB | 1.590 | 1.519 | -0.071 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.193 | 0.063 |
| C6H5NH2 | aniline | rCN | 1.431 | 1.371 | -0.060 |
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.540 | 1.480 | -0.060 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | rCC | 1.550 | 1.490 | -0.060 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.303 | 0.060 |
| BN | boron nitride | rBN | 1.325 | 1.265 | -0.060 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.501 | -0.059 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.346 | -0.059 |
| HCO | Formyl radical | rCH | 1.080 | 1.138 | 0.058 |
| HPO | HPO | rPH | 1.433 | 1.489 | 0.056 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.372 | -0.056 |
| C4H5N | Cyclopropanecarbonitrile | rCC | 1.472 | 1.417 | -0.055 |
| C5H12O | Butane, 1-methoxy- | rCO | 1.448 | 1.394 | -0.054 |
| C6H5OCH3 | Anisole | rCO | 1.399 | 1.346 | -0.053 |
| CH3CHCl2 | Ethane, 1,1-dichloro- | rCC | 1.540 | 1.488 | -0.052 |
| C5H8 | Bicyclo[2.1.0]pentane | rCC | 1.536 | 1.485 | -0.051 |
| ClFO3 | Perchloryl fluoride | rFCl | 1.598 | 1.648 | 0.050 |