|
|
IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.330 | 0.900 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.312 | -0.788 |
| Mg2 | Magnesium diatomic | rMgMg | 3.891 | 3.355 | -0.535 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.531 | 0.417 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.529 | 0.415 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.529 | 0.415 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.511 | 0.398 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.508 | 0.395 |
| ONNO | NO dimer | rNN | 2.236 | 1.852 | -0.385 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 3.029 | 0.328 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.387 | 0.292 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.453 | -0.248 |
| B2 | Boron diatomic | rBB | 1.590 | 1.373 | -0.217 |
| NaK | Sodium Potassium | rNaK | 3.589 | 3.386 | -0.203 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.044 | -0.202 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 2.899 | -0.180 |
| CuCl | Copper monochloride | rCuCl | 2.051 | 1.902 | -0.149 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.654 | -0.133 |
| CuO | Copper Monoxide | rCuO | 1.724 | 1.593 | -0.132 |
| CuF | Copper monofluoride | rCuF | 1.745 | 1.619 | -0.126 |
| Na2Cl2 | Disodium dichloride | rNaCl | 2.584 | 2.478 | -0.106 |
| PCl5 | Phosphorus pentachloride | rPCl | 2.214 | 2.111 | -0.103 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.541 | 0.093 |
| ZnS | Zinc sulfide | rSZn | 2.046 | 1.955 | -0.091 |
| KF | Potassium Fluoride | rKF | 2.171 | 2.085 | -0.086 |
| CH3O | Methoxy radical | rCO | 1.405 | 1.320 | -0.085 |
| H2+ | Hydrogen cation | rHH | 1.052 | 1.133 | 0.081 |
| He2+ | helium dimer cation | rHeHe | 1.081 | 1.161 | 0.080 |
| CH2ClCHCl2 | 1,1,2-trichloroethane | rCC | 1.580 | 1.501 | -0.079 |
| CH3CHNOH | Acetaldoxime | rCC | 1.550 | 1.473 | -0.077 |
| Zn(CH3)2 | dimethyl zinc | rZnC | 1.930 | 1.856 | -0.074 |
| CH3CH2O | Ethoxy radical | rCO | 1.388 | 1.316 | -0.072 |
| CO | Carbon monoxide | rCO | 1.206 | 1.134 | -0.072 |
| CO | Carbon monoxide | rCO | 1.206 | 1.134 | -0.072 |
| CuH | Copper monohydride | rHCu | 1.463 | 1.394 | -0.069 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.311 | 0.068 |
| C5H10 | 2-Pentene, (E)- | rCC | 1.576 | 1.508 | -0.068 |
| BHCl2 | Borane, dichloro- | rBH | 1.130 | 1.196 | 0.066 |
| LiCl- | lithium chloride anion | rLiCl | 2.180 | 2.116 | -0.064 |
| B2 | Boron diatomic | rBB | 1.590 | 1.526 | -0.064 |
| KBr | Potassium Bromide | rKBr | 2.821 | 2.759 | -0.061 |
| HCO | Formyl radical | rCH | 1.080 | 1.141 | 0.061 |
| C5H8O | 2H-Pyran, 3,4-dihydro- | rCO | 1.405 | 1.345 | -0.060 |
| C6H5NH2 | aniline | rCN | 1.431 | 1.373 | -0.058 |
| C5H12O | Butane, 1-methoxy- | rCO | 1.448 | 1.390 | -0.058 |
| NaF | sodium fluoride | rNaF | 1.926 | 1.869 | -0.057 |
| HPO | HPO | rPH | 1.433 | 1.490 | 0.057 |
| C5H6 | 1,3-Cyclopentadiene | rCC | 1.540 | 1.484 | -0.056 |
| BN | boron nitride | rBN | 1.325 | 1.269 | -0.056 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.834 | -0.055 |
| C5H6 | Bicyclo[2.1.0]pent-2-ene | rCC | 1.560 | 1.506 | -0.054 |
| C6H5OCH3 | Anisole | rCO | 1.399 | 1.345 | -0.054 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | rCC | 1.550 | 1.496 | -0.054 |
| NaBr | Sodium Bromide | rNaBr | 2.502 | 2.449 | -0.054 |
| C4H5N | Cyclopropanecarbonitrile | rCC | 1.472 | 1.419 | -0.053 |
| C3H5 | Allyl radical | rCC | 1.428 | 1.375 | -0.053 |
| H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.424 | -0.051 |
| HN3 | hydrogen azide | rNH | 0.975 | 1.026 | 0.051 |
| FNO | Nitrosyl fluoride | rNF | 1.512 | 1.461 | -0.051 |