Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
2197 |
2185 |
39.92 |
247.69 |
0.04 |
0.08 |
2 |
A1 |
966 |
961 |
217.00 |
10.17 |
0.65 |
0.79 |
3 |
A1 |
806 |
802 |
77.68 |
7.99 |
0.39 |
0.56 |
4 |
E |
2212 |
2200 |
163.25 |
68.86 |
0.75 |
0.86 |
4 |
E |
2212 |
2200 |
163.27 |
68.87 |
0.75 |
0.86 |
5 |
E |
940 |
935 |
81.75 |
15.81 |
0.75 |
0.86 |
5 |
E |
940 |
935 |
81.75 |
15.81 |
0.75 |
0.86 |
6 |
E |
695 |
691 |
45.70 |
16.56 |
0.75 |
0.86 |
6 |
E |
695 |
691 |
45.69 |
16.56 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5830.8 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 5799.9 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.612 |
|
|
|
2 |
F |
-0.365 |
|
|
|
3 |
H |
-0.082 |
|
|
|
4 |
H |
-0.082 |
|
|
|
5 |
H |
-0.082 |
|
|
|
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 |
1.699 |
1.699 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.078 |
0.000 |
0.000 |
y |
0.000 |
-20.078 |
0.000 |
z |
0.000 |
0.000 |
-21.361 |
|
Traceless |
| x | y | z |
x |
0.641 |
0.000 |
0.000 |
y |
0.000 |
0.641 |
0.000 |
z |
0.000 |
0.000 |
-1.282 |
|
Polar |
3z2-r2 | -2.565 |
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 |
3.864 |
0.000 |
0.000 |
y |
0.000 |
3.865 |
0.000 |
z |
0.000 |
0.000 |
3.377 |
<r2> (average value of r
2) Å
2
<r2> |
36.991 |
(<r2>)1/2 |
6.082 |