Vibrational Frequencies calculated at B3LYP/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 |
2268 |
2190 |
52.29 |
151.59 |
0.12 |
0.22 |
| 2 |
A1 |
968 |
935 |
136.21 |
13.52 |
0.66 |
0.79 |
| 3 |
A1 |
834 |
806 |
69.98 |
4.28 |
0.32 |
0.49 |
| 4 |
A1 |
304 |
293 |
18.74 |
0.88 |
0.73 |
0.85 |
| 5 |
A2 |
725 |
700 |
0.00 |
9.71 |
0.75 |
0.86 |
| 6 |
B1 |
2287 |
2208 |
164.69 |
44.65 |
0.75 |
0.86 |
| 7 |
B1 |
703 |
679 |
127.47 |
3.82 |
0.75 |
0.86 |
| 8 |
B2 |
965 |
931 |
289.87 |
0.97 |
0.75 |
0.86 |
| 9 |
B2 |
877 |
847 |
4.83 |
8.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4964.7 cm
-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 4794.4 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/CEP-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.520 |
|
|
|
| 2 |
F |
-0.290 |
|
|
|
| 3 |
F |
-0.290 |
|
|
|
| 4 |
H |
0.030 |
|
|
|
| 5 |
H |
0.030 |
|
|
|
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 |
1.868 |
1.868 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.319 |
0.000 |
0.000 |
| y |
0.000 |
-25.463 |
0.000 |
| z |
0.000 |
0.000 |
-21.526 |
|
| Traceless |
| | x | y | z |
| x |
2.175 |
0.000 |
0.000 |
| y |
0.000 |
-4.040 |
0.000 |
| z |
0.000 |
0.000 |
1.865 |
|
| Polar |
| 3z2-r2 | 3.730 |
| x2-y2 | 4.144 |
| 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 |
2.894 |
0.000 |
0.000 |
| y |
0.000 |
2.839 |
0.000 |
| z |
0.000 |
0.000 |
2.890 |
<r2> (average value of r
2) Å
2
| <r2> |
48.611 |
| (<r2>)1/2 |
6.972 |