Vibrational Frequencies calculated at wB97X-D/CEP-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 |
2293 |
2293 |
57.82 |
149.00 |
0.12 |
0.22 |
| 2 |
A1 |
971 |
971 |
133.16 |
14.17 |
0.68 |
0.81 |
| 3 |
A1 |
842 |
842 |
77.77 |
3.78 |
0.33 |
0.49 |
| 4 |
A1 |
308 |
308 |
19.21 |
0.84 |
0.73 |
0.85 |
| 5 |
A2 |
734 |
734 |
0.00 |
9.77 |
0.75 |
0.86 |
| 6 |
B1 |
2306 |
2306 |
178.03 |
46.64 |
0.75 |
0.86 |
| 7 |
B1 |
709 |
709 |
129.60 |
3.57 |
0.75 |
0.86 |
| 8 |
B2 |
969 |
969 |
295.85 |
1.03 |
0.75 |
0.86 |
| 9 |
B2 |
888 |
888 |
4.58 |
8.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5009.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5009.9 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 wB97X-D/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.532 |
|
|
|
| 2 |
F |
-0.291 |
|
|
|
| 3 |
F |
-0.291 |
|
|
|
| 4 |
H |
0.025 |
|
|
|
| 5 |
H |
0.025 |
|
|
|
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 |
1.881 |
1.881 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.139 |
0.000 |
0.000 |
| y |
0.000 |
-25.360 |
0.000 |
| z |
0.000 |
0.000 |
-21.403 |
|
| Traceless |
| | x | y | z |
| x |
2.242 |
0.000 |
0.000 |
| y |
0.000 |
-4.089 |
0.000 |
| z |
0.000 |
0.000 |
1.846 |
|
| Polar |
| 3z2-r2 | 3.693 |
| x2-y2 | 4.221 |
| 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 |
2.869 |
0.000 |
0.000 |
| y |
0.000 |
2.779 |
0.000 |
| z |
0.000 |
0.000 |
2.857 |
<r2> (average value of r
2) Å
2
| <r2> |
48.409 |
| (<r2>)1/2 |
6.958 |