Vibrational Frequencies calculated at B3LYP/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 |
2256 |
2182 |
32.09 |
244.41 |
0.04 |
0.08 |
2 |
A1 |
1024 |
990 |
248.31 |
16.81 |
0.68 |
0.81 |
3 |
A1 |
857 |
828 |
56.49 |
5.32 |
0.49 |
0.66 |
4 |
E |
2262 |
2186 |
154.10 |
70.99 |
0.75 |
0.86 |
4 |
E |
2262 |
2186 |
154.12 |
70.99 |
0.75 |
0.86 |
5 |
E |
957 |
925 |
105.57 |
25.11 |
0.75 |
0.86 |
5 |
E |
957 |
925 |
105.57 |
25.11 |
0.75 |
0.86 |
6 |
E |
733 |
709 |
64.93 |
16.37 |
0.75 |
0.86 |
6 |
E |
733 |
709 |
64.93 |
16.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6020.0 cm
-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 5820.2 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 B3LYP/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.900 |
|
|
|
2 |
F |
-0.433 |
|
|
|
3 |
H |
-0.156 |
|
|
|
4 |
H |
-0.156 |
|
|
|
5 |
H |
-0.156 |
|
|
|
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 |
1.547 |
1.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.839 |
0.000 |
0.000 |
y |
0.000 |
-19.839 |
0.000 |
z |
0.000 |
0.000 |
-21.074 |
|
Traceless |
| x | y | z |
x |
0.617 |
0.000 |
0.000 |
y |
0.000 |
0.617 |
0.000 |
z |
0.000 |
0.000 |
-1.235 |
|
Polar |
3z2-r2 | -2.469 |
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 |
3.616 |
0.000 |
0.000 |
y |
0.000 |
3.616 |
0.000 |
z |
0.000 |
0.000 |
2.952 |
<r2> (average value of r
2) Å
2
<r2> |
36.211 |
(<r2>)1/2 |
6.018 |