All results from a given calculation for PF6 (Hexafluorophosphate neutral)
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 |
C2V |
2B2 |
Energy calculated at CCSD(T)/6-31G*
| hartrees |
Energy at 0K | -938.529459 |
Energy at 298.15K | |
HF Energy | -937.337072 |
Nuclear repulsion energy | 523.879493 |
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 C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
P1 |
0.000 |
0.000 |
0.177 |
F2 |
0.000 |
1.243 |
1.140 |
F3 |
0.000 |
-1.243 |
1.140 |
F4 |
1.584 |
0.000 |
0.051 |
F5 |
-1.584 |
0.000 |
0.051 |
F6 |
0.000 |
0.941 |
-1.338 |
F7 |
0.000 |
-0.941 |
-1.338 |
Atom - Atom Distances (Å)
|
P1 |
F2 |
F3 |
F4 |
F5 |
F6 |
F7 |
P1 | | 1.5725 | 1.5725 | 1.5893 | 1.5893 | 1.7836 | 1.7836 |
F2 | 1.5725 | | 2.4865 | 2.2892 | 2.2892 | 2.4961 | 3.3034 | F3 | 1.5725 | 2.4865 | | 2.2892 | 2.2892 | 3.3034 | 2.4961 | F4 | 1.5893 | 2.2892 | 2.2892 | | 3.1687 | 2.3080 | 2.3080 | F5 | 1.5893 | 2.2892 | 2.2892 | 3.1687 | | 2.3080 | 2.3080 | F6 | 1.7836 | 2.4961 | 3.3034 | 2.3080 | 2.3080 | | 1.8829 | F7 | 1.7836 | 3.3034 | 2.4961 | 2.3080 | 2.3080 | 1.8829 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
P1 |
F3 |
104.484 |
|
F2 |
P1 |
F4 |
92.770 |
F2 |
P1 |
F5 |
92.770 |
|
F2 |
P1 |
F6 |
95.900 |
F2 |
P1 |
F7 |
159.616 |
|
F3 |
P1 |
F4 |
92.770 |
F3 |
P1 |
F5 |
92.770 |
|
F3 |
P1 |
F6 |
159.616 |
F3 |
P1 |
F7 |
95.900 |
|
F4 |
P1 |
F5 |
170.946 |
F4 |
P1 |
F6 |
86.156 |
|
F4 |
P1 |
F7 |
86.156 |
F5 |
P1 |
F6 |
86.156 |
|
F5 |
P1 |
F7 |
86.156 |
F6 |
P1 |
F7 |
63.717 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability