|
|
IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| C2H5NO3 | Nitric acid, ethyl ester | rCO | 1.430 | 2.334 | 0.904 |
| Be2 | Beryllium diatomic | rBeBe | 2.460 | 1.999 | -0.461 |
| C4H6O2 | 2,3-Butanedione | rCH | 1.114 | 1.527 | 0.413 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.518 | 0.405 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.515 | 0.402 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.398 | 0.303 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.975 | 0.274 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.453 | -0.248 |
| B2 | Boron diatomic | rBB | 1.590 | 1.375 | -0.215 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.066 | -0.180 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.634 | -0.152 |
| NO3 | Nitrogen trioxide | rNO | 1.238 | 1.370 | 0.132 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 2.977 | -0.123 |
| ClF+ | clorine monofluoride cation | rFCl | 1.448 | 1.527 | 0.079 |
| NS | Mononitrogen monosulfide | rNS | 1.497 | 1.420 | -0.078 |
| B2 | Boron diatomic | rBB | 1.590 | 1.513 | -0.077 |
| SO+ | sulfur monoxide cation | rOS | 1.424 | 1.349 | -0.075 |
| CO | Carbon monoxide | rCO | 1.206 | 1.135 | -0.070 |
| CO | Carbon monoxide | rCO | 1.206 | 1.135 | -0.070 |
| C2 | Carbon diatomic | rCC | 1.243 | 1.311 | 0.069 |
| ONNO | NO dimer | rNN | 2.236 | 2.174 | -0.063 |
| HCF | Fluoromethylene | rCH | 1.138 | 1.076 | -0.062 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.597 | 0.057 |
| C3H8O2 | 1,3-Propanediol | rCH | 1.140 | 1.087 | -0.053 |
| C6H6 | Fulvene | rCH | 1.130 | 1.078 | -0.052 |