All results from a given calculation for FOO (Dioxygen monofluoride radical)
using model chemistry: CCSD(T)/6-31G*
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A" |
Energy calculated at CCSD(T)/6-31G*
| hartrees |
Energy at 0K | -249.463665 |
Energy at 298.15K | |
HF Energy | -248.924104 |
Nuclear repulsion energy | 67.896067 |
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)/6-31G*
Geometric Data calculated at CCSD(T)/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
1.156 |
0.149 |
0.000 |
O2 |
0.000 |
0.572 |
0.000 |
F3 |
-1.028 |
-0.640 |
0.000 |
Atom - Atom Distances (Å)
|
O1 |
O2 |
F3 |
O1 | | 1.2310 | 2.3219 |
O2 | 1.2310 | | 1.5890 | F3 | 2.3219 | 1.5890 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O1 |
O2 |
F3 |
110.198 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability