Jump to
S2C1
Energy calculated at MP2/Def2TZVPP
| hartrees |
Energy at 0K | -488.608360 |
Energy at 298.15K | |
HF Energy | -488.010995 |
Nuclear repulsion energy | 100.454483 |
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/Def2TZVPP
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 |
861 |
819 |
131.03 |
3.93 |
0.57 |
0.73 |
2 |
A1 |
343 |
326 |
18.76 |
0.66 |
0.27 |
0.42 |
3 |
B2 |
879 |
836 |
177.13 |
5.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1041.4 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 990.9 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/Def2TZVPP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.574 |
F2 |
0.000 |
1.238 |
-0.446 |
F3 |
0.000 |
-1.238 |
-0.446 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6039 | 1.6039 |
F2 | 1.6039 | | 2.4760 | F3 | 1.6039 | 2.4760 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
101.043 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/Def2TZVPP
| hartrees |
Energy at 0K | -488.497911 |
Energy at 298.15K | -488.378169 |
HF Energy | -487.929981 |
Nuclear repulsion energy | 99.454663 |
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/Def2TZVPP
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.493 |
F2 |
0.000 |
1.337 |
-0.384 |
F3 |
0.000 |
-1.337 |
-0.384 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.5993 | 1.5993 |
F2 | 1.5993 | | 2.6743 | F3 | 1.5993 | 2.6743 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
113.462 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability