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The corresponding atomic energies of the Methyl group for the conformations of the acetate ion given in Table 18. H2 has a symmetry-related atom, which is not given. Method: 2PDM-M/CCSD(T)/uncontracted 6–31 + G(d, p). Grid is (15,15). Unit: kJ/mol
| atoms | C | H1 (in plane) | H2 (out of plane) | sum |
|---|---|---|---|---|
| CH3CO2− (conf. A) | 101.2 | 33.2 | 33.6 | 168.1 |
| CH3CO2− (conf. B) | 101.4 | 33.8 | 33.3 | 168.5 |
