Jump to
S2C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -488.459550 |
Energy at 298.15K | -488.339810 |
HF Energy | -487.924918 |
Nuclear repulsion energy | 97.598204 |
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/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.603 |
F2 |
0.000 |
1.260 |
-0.469 |
F3 |
0.000 |
-1.260 |
-0.469 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6546 | 1.6546 |
F2 | 1.6546 | | 2.5210 | F3 | 1.6546 | 2.5210 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
99.246 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/aug-cc-pVDZ
| hartrees |
Energy at 0K | -488.343070 |
Energy at 298.15K | -488.223269 |
HF Energy | -487.841343 |
Nuclear repulsion energy | 96.336218 |
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/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.513 |
F2 |
0.000 |
1.376 |
-0.399 |
F3 |
0.000 |
-1.376 |
-0.399 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6512 | 1.6512 |
F2 | 1.6512 | | 2.7519 | F3 | 1.6512 | 2.7519 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
112.881 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability