All results from a given calculation for AsF5 (Arsenic pentafluoride)
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 |
D3H |
1A1' |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -2730.222375 |
| Energy at 298.15K | |
| HF Energy | -2729.253651 |
| Nuclear repulsion energy | 629.455858 |
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 D3h
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| As1 |
0.000 |
0.000 |
0.000 |
| F2 |
0.000 |
1.834 |
0.000 |
| F3 |
1.588 |
-0.917 |
0.000 |
| F4 |
-1.588 |
-0.917 |
0.000 |
| F5 |
0.000 |
0.000 |
1.923 |
| F6 |
0.000 |
0.000 |
-1.923 |
Atom - Atom Distances (Å)
| |
As1 |
F2 |
F3 |
F4 |
F5 |
F6 |
| As1 | | 1.8336 | 1.8336 | 1.8336 | 1.9226 | 1.9226 |
F2 | 1.8336 | | 3.1759 | 3.1759 | 2.6568 | 2.6568 | F3 | 1.8336 | 3.1759 | | 3.1759 | 2.6568 | 2.6568 | F4 | 1.8336 | 3.1759 | 3.1759 | | 2.6568 | 2.6568 | F5 | 1.9226 | 2.6568 | 2.6568 | 2.6568 | | 3.8452 | F6 | 1.9226 | 2.6568 | 2.6568 | 2.6568 | 3.8452 | |
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