Vibrational Frequencies calculated at SVWN/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 |
2226 |
2205 |
46.18 |
190.79 |
0.12 |
0.21 |
2 |
A1 |
942 |
933 |
152.88 |
18.90 |
0.63 |
0.77 |
3 |
A1 |
853 |
845 |
39.49 |
6.69 |
0.37 |
0.54 |
4 |
A1 |
304 |
301 |
17.40 |
1.14 |
0.74 |
0.85 |
5 |
A2 |
699 |
692 |
0.00 |
23.71 |
0.75 |
0.86 |
6 |
B1 |
2243 |
2222 |
134.75 |
49.09 |
0.75 |
0.86 |
7 |
B1 |
690 |
684 |
126.04 |
8.59 |
0.75 |
0.86 |
8 |
B2 |
994 |
984 |
283.68 |
1.42 |
0.75 |
0.86 |
9 |
B2 |
871 |
863 |
3.47 |
13.53 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4910.4 cm
-1
Scaled (by 0.9904) Zero Point Vibrational Energy (zpe) 4863.2 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 SVWN/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.879 |
|
|
|
2 |
F |
-0.362 |
|
|
|
3 |
F |
-0.362 |
|
|
|
4 |
H |
-0.077 |
|
|
|
5 |
H |
-0.077 |
|
|
|
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 |
1.683 |
1.683 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.948 |
0.000 |
0.000 |
y |
0.000 |
-26.463 |
0.000 |
z |
0.000 |
0.000 |
-23.073 |
|
Traceless |
| x | y | z |
x |
1.820 |
0.000 |
0.000 |
y |
0.000 |
-3.453 |
0.000 |
z |
0.000 |
0.000 |
1.633 |
|
Polar |
3z2-r2 | 3.265 |
x2-y2 | 3.515 |
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 |
3.517 |
0.000 |
0.000 |
y |
0.000 |
2.819 |
0.000 |
z |
0.000 |
0.000 |
3.073 |
<r2> (average value of r
2) Å
2
<r2> |
58.523 |
(<r2>)1/2 |
7.650 |