Vibrational Frequencies calculated at PBEPBE/6-311G*
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 |
2182 |
2159 |
32.08 |
239.52 |
0.04 |
0.08 |
2 |
A1 |
990 |
980 |
232.92 |
19.09 |
0.67 |
0.81 |
3 |
A1 |
830 |
821 |
40.71 |
7.28 |
0.51 |
0.68 |
4 |
E |
2190 |
2168 |
146.86 |
75.92 |
0.75 |
0.86 |
4 |
E |
2190 |
2168 |
146.89 |
75.92 |
0.75 |
0.86 |
5 |
E |
914 |
905 |
89.77 |
28.54 |
0.75 |
0.86 |
5 |
E |
914 |
905 |
89.78 |
28.55 |
0.75 |
0.86 |
6 |
E |
705 |
697 |
56.10 |
17.91 |
0.75 |
0.86 |
6 |
E |
705 |
697 |
56.10 |
17.91 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5809.8 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 5749.3 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.612 |
|
|
|
2 |
F |
-0.393 |
|
|
|
3 |
H |
-0.073 |
|
|
|
4 |
H |
-0.073 |
|
|
|
5 |
H |
-0.073 |
|
|
|
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 |
1.442 |
1.442 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.886 |
0.000 |
0.000 |
y |
0.000 |
-19.886 |
0.000 |
z |
0.000 |
0.000 |
-20.985 |
|
Traceless |
| x | y | z |
x |
0.549 |
0.000 |
0.000 |
y |
0.000 |
0.549 |
0.000 |
z |
0.000 |
0.000 |
-1.099 |
|
Polar |
3z2-r2 | -2.198 |
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 |
3.694 |
0.000 |
0.000 |
y |
0.000 |
3.694 |
-0.000 |
z |
0.000 |
-0.000 |
3.038 |
<r2> (average value of r
2) Å
2
<r2> |
36.596 |
(<r2>)1/2 |
6.049 |