All results from a given calculation for CH3C(O)OO (acetyl peroxy radical)
using model chemistry: G3B3
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
no |
CS |
1A' |
Energy calculated at G3B3
| hartrees |
Energy at 0K | -303.385108 |
Energy at 298.15K | -303.378717 |
HF Energy | -303.557544 |
Nuclear repulsion energy | 170.588002 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B3LYP/6-31G*
Geometric Data calculated at B3LYP/6-31G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability