Jump to
S2C1
Energy calculated at MP2/aug-cc-pVQZ
| hartrees |
Energy at 0K | -488.688923 |
Energy at 298.15K | |
HF Energy | -488.024622 |
Nuclear repulsion energy | 100.407110 |
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/aug-cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
853 |
810 |
133.84 |
4.37 |
0.56 |
0.72 |
2 |
A1 |
340 |
323 |
18.65 |
0.86 |
0.10 |
0.18 |
3 |
B2 |
866 |
823 |
180.10 |
5.73 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1029.3 cm
-1
Scaled (by 0.9497) Zero Point Vibrational Energy (zpe) 977.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Geometric Data calculated at MP2/aug-cc-pVQZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.577 |
F2 |
0.000 |
1.236 |
-0.448 |
F3 |
0.000 |
-1.236 |
-0.448 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6054 | 1.6054 |
F2 | 1.6054 | | 2.4713 | F3 | 1.6054 | 2.4713 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
100.648 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/aug-cc-pVQZ
| hartrees |
Energy at 0K | -488.577307 |
Energy at 298.15K | |
HF Energy | -487.944391 |
Nuclear repulsion energy | 99.466635 |
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/aug-cc-pVQZ
Geometric Data calculated at MP2/aug-cc-pVQZ
Point Group is C2v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability