All results from a given calculation for PF5 (Phosphorus pentafluoride)
using model chemistry: MP2/aug-cc-pVQZ
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
D3H |
1A1' |
Energy calculated at MP2/aug-cc-pVQZ
| hartrees |
Energy at 0K | -839.929446 |
Energy at 298.15K | |
HF Energy | -838.365832 |
Nuclear repulsion energy | 407.206389 |
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 MP2/aug-cc-pVQZ
Geometric Data calculated at MP2/aug-cc-pVQZ
Point Group is D3h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.000 |
F2 |
0.000 |
1.543 |
0.000 |
F3 |
1.336 |
-0.771 |
0.000 |
F4 |
-1.336 |
-0.771 |
0.000 |
F5 |
0.000 |
0.000 |
1.583 |
F6 |
0.000 |
0.000 |
-1.583 |
Atom - Atom Distances (Å)
|
P1 |
F2 |
F3 |
F4 |
F5 |
F6 |
P1 | | 1.5429 | 1.5429 | 1.5429 | 1.5826 | 1.5826 |
F2 | 1.5429 | | 2.6724 | 2.6724 | 2.2102 | 2.2102 | F3 | 1.5429 | 2.6724 | | 2.6724 | 2.2102 | 2.2102 | F4 | 1.5429 | 2.6724 | 2.6724 | | 2.2102 | 2.2102 | F5 | 1.5826 | 2.2102 | 2.2102 | 2.2102 | | 3.1651 | F6 | 1.5826 | 2.2102 | 2.2102 | 2.2102 | 3.1651 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
P1 |
F3 |
120.000 |
|
F2 |
P1 |
F4 |
120.000 |
F2 |
P1 |
F5 |
90.000 |
|
F2 |
P1 |
F6 |
90.000 |
F3 |
P1 |
F4 |
120.000 |
|
F3 |
P1 |
F5 |
90.000 |
F3 |
P1 |
F6 |
90.000 |
|
F4 |
P1 |
F5 |
90.000 |
F4 |
P1 |
F6 |
90.000 |
|
F5 |
P1 |
F6 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability