Vibrational Frequencies calculated at mPW1PW91/3-21G*
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 |
2310 |
2193 |
40.99 |
163.39 |
0.04 |
0.07 |
2 |
A1 |
1090 |
1035 |
264.88 |
14.58 |
0.57 |
0.72 |
3 |
A1 |
943 |
895 |
6.16 |
7.31 |
0.56 |
0.71 |
4 |
E |
2311 |
2195 |
175.97 |
49.11 |
0.75 |
0.86 |
4 |
E |
2311 |
2195 |
175.99 |
49.11 |
0.75 |
0.86 |
5 |
E |
940 |
892 |
105.20 |
24.45 |
0.75 |
0.86 |
5 |
E |
940 |
892 |
105.21 |
24.45 |
0.75 |
0.86 |
6 |
E |
775 |
736 |
74.64 |
9.49 |
0.75 |
0.86 |
6 |
E |
775 |
736 |
74.64 |
9.49 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6197.0 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 5884.7 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.618 |
|
|
|
2 |
F |
-0.313 |
|
|
|
3 |
H |
-0.102 |
|
|
|
4 |
H |
-0.102 |
|
|
|
5 |
H |
-0.102 |
|
|
|
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 |
1.072 |
1.072 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.605 |
0.000 |
0.000 |
y |
0.000 |
-19.605 |
0.000 |
z |
0.000 |
0.000 |
-20.604 |
|
Traceless |
| x | y | z |
x |
0.500 |
0.000 |
0.000 |
y |
0.000 |
0.500 |
0.000 |
z |
0.000 |
0.000 |
-1.000 |
|
Polar |
3z2-r2 | -1.999 |
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 |
2.902 |
0.000 |
0.000 |
y |
0.000 |
2.902 |
0.000 |
z |
0.000 |
0.000 |
2.553 |
<r2> (average value of r
2) Å
2
<r2> |
35.784 |
(<r2>)1/2 |
5.982 |