All results from a given calculation for HOCH2OOH (hydroxy methyl peroxide)
using model chemistry: G3B3
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
no |
C1 |
1A |
Energy calculated at G3B3
| hartrees |
Energy at 0K | -265.920291 |
Energy at 298.15K | -265.925972 |
HF Energy | -266.059703 |
Nuclear repulsion energy | 131.076760 |
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