TABLE 6.
Average bond lengths (Å), polarizabilities (a.u.), and HCH angles of toluene and toluenium isomers at different levels of theory. Experimental values are shown in parentheses.
| Toluene | DFT | CISD | SCF | CCSD(T) |
|---|---|---|---|---|
| RCH | 1.08 | 1.08 | 1.08 | 1.09 (1.08) |
| RCC | 1.39 | 1.39 | 1.38 | 1.4 (1.39) |
| Polarizability | 73.232 | 69.750 | 70.358 | 69.442 |
| m-Toluenium | DFT | CISD | SCF | CCSD(T) |
| RCH | 1.08 | 1.08 | 1.08 | 1.09 |
| RCC | 1.37 | 1.36 | 1.35 | 1.37 |
| Polarizability | 70.502 | 67.873 | 67.858 | 65.598 |
| o-Toluenium | DFT | CISD | SCF | CCSD(T) |
| RCH | 1.08 | 1.08 | 1.07 | 1.08 |
| RCC | 1.36 | 1.35 | 1.34 | 1.37 |
| Polarizability | 72.970 | 70.421 | 69.681 | 72.106 |
| p-Toluenium | DFT | CISD | SCF | CCSD(T) |
| RCH | 1.08 | 1.08 | 1.07 | 1.07 |
| RCC | 1.36 | 1.35 | 1.35 | 1.36 |
| Polarizability | 71.798 | 69.036 | 68.590 | 70.257 |
| ipso-Toluenium | DFT | CISD | SCF | CCSD(T) |
| RCH | 1.08 | 1.08 | 1.07 | 1.08 |
| RCC | 1.37 | 1.36 | 1.34 | 1.36 |
| Polarizability | 70.024 | 67.392 | 67.154 | 68.658 |