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S2C1
Energy calculated at G3
| hartrees |
Energy at 0K | -489.060285 |
Energy at 298.15K | -489.055993 |
HF Energy | -487.884672 |
Nuclear repulsion energy | 101.381963 |
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 HF/6-31G*
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 |
933 |
879 |
157.86 |
2.64 |
0.73 |
0.84 |
2 |
A1 |
373 |
351 |
26.71 |
0.68 |
0.31 |
0.48 |
3 |
B2 |
950 |
895 |
178.46 |
3.39 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1127.7 cm
-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 1062.5 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=FULL/6-31G*
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.579 |
F2 |
0.000 |
1.246 |
-0.450 |
F3 |
0.000 |
-1.246 |
-0.450 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6161 | 1.6161 |
F2 | 1.6161 | | 2.4923 | F3 | 1.6161 | 2.4923 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
99.560 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at G3
| hartrees |
Energy at 0K | -488.939460 |
Energy at 298.15K | -488.935086 |
HF Energy | -487.794616 |
Nuclear repulsion energy | 99.758943 |
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=FULL/6-31G*
Point Group is C2v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability