Jump to
S2C1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -488.382563 |
| Energy at 298.15K | |
| HF Energy | -487.894922 |
| Nuclear repulsion energy | 97.479275 |
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-pVDZ
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/cc-pVDZ
| | hartrees |
| Energy at 0K | -488.265506 |
| Energy at 298.15K | -488.145712 |
| HF Energy | -487.808409 |
| Nuclear repulsion energy | 95.915426 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at CCSD(T)=FULL/cc-pVDZ
Point Group is C2v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Si1 |
0.000 |
0.000 |
0.501 |
| F2 |
0.000 |
1.396 |
-0.389 |
| F3 |
0.000 |
-1.396 |
-0.389 |
Atom - Atom Distances (Å)
| |
Si1 |
F2 |
F3 |
| Si1 | | 1.6553 | 1.6553 |
F2 | 1.6553 | | 2.7911 | F3 | 1.6553 | 2.7911 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| F2 |
Si1 |
F3 |
114.931 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability