Vibrational Frequencies calculated at PBEPBE/3-21G
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 |
774 |
767 |
17.68 |
|
|
|
2 |
A1 |
351 |
348 |
39.50 |
|
|
|
3 |
E |
922 |
914 |
62.75 |
|
|
|
3 |
E |
922 |
914 |
62.75 |
|
|
|
4 |
E |
265 |
262 |
8.42 |
|
|
|
4 |
E |
265 |
262 |
8.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1749.7 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 1733.7 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 PBEPBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.994 |
|
|
|
2 |
F |
-0.331 |
|
|
|
3 |
F |
-0.331 |
|
|
|
4 |
F |
-0.331 |
|
|
|
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 |
1.439 |
1.439 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.073 |
0.000 |
0.000 |
y |
0.000 |
-29.073 |
0.000 |
z |
0.000 |
0.000 |
-24.682 |
|
Traceless |
| x | y | z |
x |
-2.195 |
0.000 |
0.000 |
y |
0.000 |
-2.195 |
0.000 |
z |
0.000 |
0.000 |
4.390 |
|
Polar |
3z2-r2 | 8.781 |
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 |
3.194 |
0.000 |
0.000 |
y |
0.000 |
3.195 |
0.000 |
z |
0.000 |
0.000 |
2.472 |
<r2> (average value of r
2) Å
2
<r2> |
84.001 |
(<r2>)1/2 |
9.165 |