Jump to
S2C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -440.481722 |
Energy at 298.15K | -440.482042 |
Nuclear repulsion energy | 44.119885 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at QCISD/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.607 |
F2 |
0.000 |
0.000 |
-1.012 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -440.430742 |
Energy at 298.15K | -440.431066 |
Nuclear repulsion energy | 44.297975 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at QCISD/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.605 |
F2 |
0.000 |
0.000 |
-1.008 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability