All results from a given calculation for SiF4 (Silicon tetrafluoride)
using model chemistry: MP2/cc-pV(T+d)Z
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
TD |
1A1 |
Energy calculated at MP2/cc-pV(T+d)Z
| | hartrees |
| Energy at 0K | -688.268767 |
| Energy at 298.15K | |
| Nuclear repulsion energy | 271.066730 |
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/cc-pV(T+d)Z
Geometric Data calculated at MP2/cc-pV(T+d)Z
Point Group is Td
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.000 |
| F2 |
0.904 |
0.904 |
0.904 |
| F3 |
-0.904 |
-0.904 |
0.904 |
| F4 |
-0.904 |
0.904 |
-0.904 |
| F5 |
0.904 |
-0.904 |
-0.904 |
Atom - Atom Distances (Å)
| |
Si1 |
F2 |
F3 |
F4 |
F5 |
| Si1 | | 1.5649 | 1.5649 | 1.5649 | 1.5649 |
F2 | 1.5649 | | 2.5555 | 2.5555 | 2.5555 | F3 | 1.5649 | 2.5555 | | 2.5555 | 2.5555 | F4 | 1.5649 | 2.5555 | 2.5555 | | 2.5555 | F5 | 1.5649 | 2.5555 | 2.5555 | 2.5555 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
Si1 |
F3 |
109.471 |
|
F2 |
Si1 |
F4 |
109.471 |
| F2 |
Si1 |
F5 |
109.471 |
|
F3 |
Si1 |
F4 |
109.471 |
| F3 |
Si1 |
F5 |
109.471 |
|
F4 |
Si1 |
F5 |
109.471 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability