Vibrational Frequencies calculated at PBEPBE/6-31G
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' |
1809 |
1784 |
462.30 |
216.21 |
0.51 |
0.68 |
2 |
A' |
783 |
772 |
71.35 |
31.80 |
0.75 |
0.86 |
3 |
A' |
735 |
724 |
30.08 |
11.93 |
0.52 |
0.69 |
Unscaled Zero Point Vibrational Energy (zpe) 1662.8 cm
-1
Scaled (by 0.9862) Zero Point Vibrational Energy (zpe) 1639.8 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.572 |
|
|
|
2 |
F |
-0.404 |
|
|
|
3 |
H |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.287 |
-1.428 |
0.000 |
1.456 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.766 |
0.685 |
0.000 |
y |
0.685 |
-20.870 |
0.000 |
z |
0.000 |
0.000 |
-15.907 |
|
Traceless |
| x | y | z |
x |
-2.378 |
0.685 |
0.000 |
y |
0.685 |
-2.534 |
0.000 |
z |
0.000 |
0.000 |
4.911 |
|
Polar |
3z2-r2 | 9.823 |
x2-y2 | 0.104 |
xy | 0.685 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.265 |
0.455 |
0.000 |
y |
0.455 |
3.799 |
0.000 |
z |
0.000 |
0.000 |
3.131 |
<r2> (average value of r
2) Å
2
<r2> |
31.529 |
(<r2>)1/2 |
5.615 |