All results from a given calculation for SiF2 (Silicon difluoride)
using model chemistry: QCISD(T)/daug-cc-pVTZ
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C2V |
1A1 |
Energy calculated at QCISD(T)/daug-cc-pVTZ
| | hartrees |
| Energy at 0K | -488.650992 |
| Energy at 298.15K | |
| HF Energy | -488.003201 |
| Nuclear repulsion energy | 100.023289 |
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 QCISD(T)/daug-cc-pVTZ
Geometric Data calculated at QCISD(T)/daug-cc-pVTZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.582 |
| F2 |
0.000 |
1.237 |
-0.452 |
| F3 |
0.000 |
-1.237 |
-0.452 |
Atom - Atom Distances (Å)
| |
Si1 |
F2 |
F3 |
| Si1 | | 1.6124 | 1.6124 |
F2 | 1.6124 | | 2.4747 | F3 | 1.6124 | 2.4747 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
Si1 |
F3 |
100.241 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability