All results from a given calculation for F3PO (Phosphoryl fluoride)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C3V |
1A1 |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -714.819568 |
| Energy at 298.15K | |
| HF Energy | -714.025832 |
| Nuclear repulsion energy | 280.574351 |
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 MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C3v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| P1 |
0.000 |
0.000 |
0.156 |
| O2 |
0.000 |
0.000 |
1.604 |
| F3 |
0.000 |
1.377 |
-0.562 |
| F4 |
1.193 |
-0.689 |
-0.562 |
| F5 |
-1.193 |
-0.689 |
-0.562 |
Atom - Atom Distances (Å)
| |
P1 |
O2 |
F3 |
F4 |
F5 |
| P1 | | 1.4479 | 1.5528 | 1.5528 | 1.5528 |
O2 | 1.4479 | | 2.5662 | 2.5662 | 2.5662 | F3 | 1.5528 | 2.5662 | | 2.3852 | 2.3852 | F4 | 1.5528 | 2.5662 | 2.3852 | | 2.3853 | F5 | 1.5528 | 2.5662 | 2.3852 | 2.3853 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| O2 |
P1 |
F3 |
117.519 |
|
O2 |
P1 |
F4 |
117.519 |
| O2 |
P1 |
F5 |
117.519 |
|
F3 |
P1 |
F4 |
100.357 |
| F3 |
P1 |
F5 |
100.357 |
|
F4 |
P1 |
F5 |
100.357 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability