Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
2324 |
2209 |
75.50 |
142.65 |
0.11 |
0.19 |
2 |
A1 |
992 |
943 |
171.65 |
18.96 |
0.60 |
0.75 |
3 |
A1 |
881 |
838 |
39.04 |
5.58 |
0.26 |
0.42 |
4 |
A1 |
317 |
301 |
17.41 |
0.71 |
0.74 |
0.85 |
5 |
A2 |
744 |
707 |
0.00 |
14.58 |
0.75 |
0.86 |
6 |
B1 |
2334 |
2218 |
205.72 |
39.70 |
0.75 |
0.86 |
7 |
B1 |
723 |
687 |
139.32 |
5.18 |
0.75 |
0.86 |
8 |
B2 |
1038 |
987 |
314.49 |
1.65 |
0.75 |
0.86 |
9 |
B2 |
918 |
873 |
2.38 |
9.50 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5135.7 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4880.5 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.959 |
|
|
|
2 |
F |
-0.379 |
|
|
|
3 |
F |
-0.379 |
|
|
|
4 |
H |
-0.100 |
|
|
|
5 |
H |
-0.100 |
|
|
|
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 |
1.465 |
1.465 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.579 |
0.000 |
0.000 |
y |
0.000 |
-25.633 |
0.000 |
z |
0.000 |
0.000 |
-22.604 |
|
Traceless |
| x | y | z |
x |
1.539 |
0.000 |
0.000 |
y |
0.000 |
-3.041 |
0.000 |
z |
0.000 |
0.000 |
1.502 |
|
Polar |
3z2-r2 | 3.004 |
x2-y2 | 3.054 |
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 |
3.067 |
0.000 |
0.000 |
y |
0.000 |
2.640 |
0.000 |
z |
0.000 |
0.000 |
2.809 |
<r2> (average value of r
2) Å
2
<r2> |
58.207 |
(<r2>)1/2 |
7.629 |