All results from a given calculation for AsF5 (Arsenic pentafluoride)
using model chemistry: CCSD(T)=FULL/cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
D3H |
1A1' |
Energy calculated at CCSD(T)=FULL/cc-pVTZ
| | hartrees |
| Energy at 0K | -2733.339341 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 634.182834 |
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)=FULL/cc-pVTZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVTZ
Point Group is D3h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| As1 |
0.000 |
0.000 |
0.000 |
| F2 |
0.000 |
1.667 |
0.000 |
| F3 |
1.444 |
-0.833 |
0.000 |
| F4 |
-1.444 |
-0.833 |
0.000 |
| F5 |
0.000 |
0.000 |
1.692 |
| F6 |
0.000 |
0.000 |
-1.692 |
Atom - Atom Distances (Å)
| |
As1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| As1 | | 1.6668 | 1.6668 | 1.6668 | 1.6916 | 1.6916 |
F2 | 1.6668 | | 2.8870 | 2.8870 | 2.3748 | 2.3748 | F3 | 1.6668 | 2.8870 | | 2.8870 | 2.3748 | 2.3748 | F4 | 1.6668 | 2.8870 | 2.8870 | | 2.3748 | 2.3748 | F5 | 1.6916 | 2.3748 | 2.3748 | 2.3748 | | 3.3832 | F6 | 1.6916 | 2.3748 | 2.3748 | 2.3748 | 3.3832 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
As1 |
F3 |
120.000 |
|
F2 |
As1 |
F4 |
120.000 |
| F2 |
As1 |
F5 |
90.000 |
|
F2 |
As1 |
F6 |
90.000 |
| F3 |
As1 |
F4 |
120.000 |
|
F3 |
As1 |
F5 |
90.000 |
| F3 |
As1 |
F6 |
90.000 |
|
F4 |
As1 |
F5 |
90.000 |
| F4 |
As1 |
F6 |
90.000 |
|
F5 |
As1 |
F6 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability