Vibrational Frequencies calculated at B3LYP/cc-pVQZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1960 |
1898 |
404.04 |
235.66 |
0.40 |
0.57 |
2 |
A' |
868 |
841 |
73.90 |
17.77 |
0.63 |
0.77 |
3 |
A' |
827 |
801 |
115.54 |
6.13 |
0.70 |
0.82 |
Unscaled Zero Point Vibrational Energy (zpe) 1827.4 cm
-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 1770.4 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/cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.490 |
|
|
|
2 |
F |
-0.363 |
|
|
|
3 |
H |
-0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.150 |
-1.010 |
0.000 |
1.021 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.809 |
0.709 |
0.000 |
y |
0.709 |
-20.279 |
0.000 |
z |
0.000 |
0.000 |
-16.127 |
|
Traceless |
| x | y | z |
x |
-2.606 |
0.709 |
0.000 |
y |
0.709 |
-1.810 |
0.000 |
z |
0.000 |
0.000 |
4.417 |
|
Polar |
3z2-r2 | 8.834 |
x2-y2 | -0.531 |
xy | 0.709 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.230 |
0.181 |
0.000 |
y |
0.181 |
4.209 |
0.000 |
z |
0.000 |
0.000 |
4.200 |
<r2> (average value of r
2) Å
2
<r2> |
29.166 |
(<r2>)1/2 |
5.401 |