Jump to
S2C1
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -52.011801 |
Energy at 298.15K | |
HF Energy | -51.574515 |
Nuclear repulsion energy | 28.373210 |
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/CEP-121G*
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 |
810 |
772 |
140.25 |
3.97 |
0.58 |
0.73 |
2 |
A1 |
321 |
306 |
17.78 |
1.07 |
0.30 |
0.46 |
3 |
B2 |
821 |
783 |
182.92 |
5.80 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 976.1 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 930.0 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/CEP-121G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.593 |
F2 |
0.000 |
1.257 |
-0.461 |
F3 |
0.000 |
-1.257 |
-0.461 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6407 | 1.6407 |
F2 | 1.6407 | | 2.5147 | F3 | 1.6407 | 2.5147 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
100.060 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -51.900539 |
Energy at 298.15K | -51.780736 |
HF Energy | -51.489846 |
Nuclear repulsion energy | 27.494763 |
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 MP2/CEP-121G*
Point Group is C2v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability