|
|
IV.D.7. (XVIII.A.2.) |
| Species | Name | Bond type | Bond Length (Å) | ||
|---|---|---|---|---|---|
| Experimental | Calculated | Difference | |||
| H2ONH3 | Water Ammonia Dimer | rNH | 2.983 | 2.157 | -0.826 |
| Ne2 | Neon dimer | rNeNe | 3.100 | 3.817 | 0.717 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.526 | 0.413 |
| CH2ClCH2CH3 | Propane, 1-chloro- | rCH | 1.113 | 1.523 | 0.410 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.995 | 0.293 |
| C4H8O2 | 1,3-Dioxane | rCH | 1.095 | 1.381 | 0.286 |
| B2 | Boron diatomic | rBB | 1.590 | 1.335 | -0.255 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.053 | -0.193 |
| Na2+ | sodium dimer cation | rNaNa | 3.540 | 3.714 | 0.174 |
| Al2 | Aluminum diatomic | rAlAl | 2.701 | 2.544 | -0.157 |
| Na2 | Sodium diatomic | rNaNa | 3.079 | 3.194 | 0.115 |
| Li2 | Lithium diatomic | rLiLi | 2.673 | 2.784 | 0.111 |
| NaLi | lithium sodium | rLiNa | 2.889 | 2.999 | 0.110 |
| Si2 | Silicon diatomic | rSiSi | 2.246 | 2.140 | -0.106 |
| CO | Carbon monoxide | rCO | 1.206 | 1.102 | -0.104 |
| CO | Carbon monoxide | rCO | 1.206 | 1.102 | -0.104 |
| BN | boron nitride | rBN | 1.325 | 1.231 | -0.094 |
| H2O2 | Hydrogen peroxide | rOO | 1.475 | 1.384 | -0.091 |
| B2 | Boron diatomic | rBB | 1.590 | 1.501 | -0.089 |
| F2 | Fluorine diatomic | rFF | 1.412 | 1.327 | -0.085 |
| HOF | Hypofluorous acid | rFO | 1.442 | 1.362 | -0.080 |
| CF3OF | Trifluoromethylhypofluorite | rOF | 1.421 | 1.351 | -0.070 |
| AlO | Aluminum monoxide | rAlO | 1.618 | 1.685 | 0.067 |
| HPO | HPO | rPO | 1.512 | 1.446 | -0.066 |
| AlN | Aluminum nitride | rNAl | 1.786 | 1.725 | -0.061 |
| HNO | Nitrosyl hydride | rNH | 1.090 | 1.030 | -0.060 |
| B3N3H6 | borazine | rHN | 1.050 | 0.991 | -0.059 |
| P2+ | phosphorus dimer cation | rPP | 1.986 | 1.928 | -0.058 |
| NH2OH | hydroxylamine | rNO | 1.453 | 1.395 | -0.058 |
| HOBr | Hypobromous acid | rBrO | 1.834 | 1.778 | -0.056 |
| SeO | Selenium monoxide | rSeO | 1.639 | 1.588 | -0.052 |
| NS+ | nitrogen sulfide cation | rNS | 1.440 | 1.389 | -0.051 |