Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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 |
827 |
798 |
57.92 |
|
|
|
2 |
A1 |
401 |
387 |
50.78 |
|
|
|
3 |
E |
969 |
935 |
143.38 |
|
|
|
3 |
E |
969 |
935 |
143.37 |
|
|
|
4 |
E |
285 |
275 |
8.83 |
|
|
|
4 |
E |
285 |
275 |
8.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1867.5 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1802.2 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.473 |
|
|
|
2 |
F |
-0.158 |
|
|
|
3 |
F |
-0.158 |
|
|
|
4 |
F |
-0.158 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.984 |
0.984 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
78.940 |
(<r2>)1/2 |
8.885 |