Vibrational Frequencies calculated at HF/STO-3G
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 |
2864 |
2338 |
10.38 |
62.19 |
0.05 |
0.10 |
2 |
A1 |
1233 |
1006 |
284.92 |
8.21 |
0.68 |
0.81 |
3 |
A1 |
959 |
783 |
1.94 |
4.74 |
0.37 |
0.55 |
4 |
E |
2911 |
2377 |
27.95 |
34.82 |
0.75 |
0.86 |
4 |
E |
2911 |
2377 |
27.95 |
34.82 |
0.75 |
0.86 |
5 |
E |
1226 |
1001 |
103.17 |
22.38 |
0.75 |
0.86 |
5 |
E |
1226 |
1001 |
103.17 |
22.38 |
0.75 |
0.86 |
6 |
E |
854 |
697 |
102.26 |
6.51 |
0.75 |
0.86 |
6 |
E |
854 |
697 |
102.26 |
6.51 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 7518.5 cm
-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 6138.8 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 HF/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.828 |
|
|
|
2 |
F |
-0.325 |
|
|
|
3 |
H |
-0.168 |
|
|
|
4 |
H |
-0.168 |
|
|
|
5 |
H |
-0.168 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.020 |
1.020 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.593 |
0.000 |
0.000 |
y |
0.000 |
-17.593 |
0.000 |
z |
0.000 |
0.000 |
-19.093 |
|
Traceless |
| x | y | z |
x |
0.750 |
0.000 |
0.000 |
y |
0.000 |
0.750 |
0.000 |
z |
0.000 |
0.000 |
-1.501 |
|
Polar |
3z2-r2 | -3.001 |
x2-y2 | 0.000 |
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 |
1.355 |
0.000 |
0.000 |
y |
0.000 |
1.355 |
0.000 |
z |
0.000 |
0.000 |
1.473 |
<r2> (average value of r
2) Å
2
<r2> |
34.394 |
(<r2>)1/2 |
5.865 |