All results from a given calculation for FOOF (Perfluoroperoxide)
using model chemistry: CCSD(T)=FULL/cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
C2 |
1A |
Energy calculated at CCSD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -349.641565 |
Energy at 298.15K | |
HF Energy | -348.362052 |
Nuclear repulsion energy | 125.615210 |
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 CCSD(T)=FULL/cc-pVQZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
F1 |
0.555 |
1.382 |
-0.493 |
O2 |
0.555 |
0.267 |
0.554 |
O3 |
-0.555 |
-0.267 |
0.554 |
F4 |
-0.555 |
-1.382 |
-0.493 |
Atom - Atom Distances (Å)
|
F1 |
O2 |
O3 |
F4 |
F1 | | 1.5291 | 2.2471 | 2.9790 |
O2 | 1.5291 | | 1.2324 | 2.2471 | O3 | 2.2471 | 1.2324 | | 1.5291 | F4 | 2.9790 | 2.2471 | 1.5291 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F1 |
O2 |
O3 |
108.448 |
|
O2 |
O3 |
F4 |
108.448 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability