Vibrational Frequencies calculated at LSDA/TZVP
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 |
795 |
786 |
68.13 |
|
|
|
2 |
A1 |
369 |
364 |
52.01 |
|
|
|
3 |
E |
920 |
909 |
183.95 |
|
|
|
3 |
E |
920 |
909 |
183.97 |
|
|
|
4 |
E |
256 |
253 |
10.26 |
|
|
|
4 |
E |
256 |
253 |
10.25 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1757.3 cm
-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 1736.9 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.707 |
|
|
|
2 |
F |
-0.236 |
|
|
|
3 |
F |
-0.236 |
|
|
|
4 |
F |
-0.236 |
|
|
|
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 |
1.393 |
1.393 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.173 |
0.000 |
0.000 |
y |
0.000 |
-29.173 |
0.000 |
z |
0.000 |
0.000 |
-25.374 |
|
Traceless |
| x | y | z |
x |
-1.899 |
0.000 |
0.000 |
y |
0.000 |
-1.899 |
0.000 |
z |
0.000 |
0.000 |
3.799 |
|
Polar |
3z2-r2 | 7.598 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.676 |
0.000 |
0.000 |
y |
0.000 |
3.676 |
-0.000 |
z |
0.000 |
-0.000 |
2.847 |
<r2> (average value of r
2) Å
2
<r2> |
80.931 |
(<r2>)1/2 |
8.996 |