Vibrational Frequencies calculated at mPW1PW91/6-31G**
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 |
2276 |
2166 |
40.70 |
189.05 |
0.04 |
0.07 |
2 |
A1 |
1036 |
986 |
251.55 |
14.08 |
0.61 |
0.76 |
3 |
A1 |
896 |
853 |
29.26 |
6.59 |
0.46 |
0.63 |
4 |
E |
2281 |
2170 |
187.26 |
57.40 |
0.75 |
0.86 |
4 |
E |
2281 |
2170 |
187.28 |
57.40 |
0.75 |
0.86 |
5 |
E |
956 |
910 |
98.87 |
22.42 |
0.75 |
0.86 |
5 |
E |
956 |
910 |
98.89 |
22.43 |
0.75 |
0.86 |
6 |
E |
740 |
704 |
59.88 |
10.55 |
0.75 |
0.86 |
6 |
E |
740 |
704 |
59.88 |
10.55 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6081.4 cm
-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 5786.4 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 mPW1PW91/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.734 |
|
|
|
2 |
F |
-0.397 |
|
|
|
3 |
H |
-0.113 |
|
|
|
4 |
H |
-0.113 |
|
|
|
5 |
H |
-0.113 |
|
|
|
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 |
1.300 |
1.300 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.400 |
0.000 |
0.000 |
y |
0.000 |
-19.400 |
0.000 |
z |
0.000 |
0.000 |
-20.343 |
|
Traceless |
| x | y | z |
x |
0.471 |
0.000 |
0.000 |
y |
0.000 |
0.471 |
0.000 |
z |
0.000 |
0.000 |
-0.943 |
|
Polar |
3z2-r2 | -1.886 |
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 |
3.213 |
0.000 |
0.000 |
y |
0.000 |
3.213 |
0.000 |
z |
0.000 |
0.000 |
2.781 |
<r2> (average value of r
2) Å
2
<r2> |
35.699 |
(<r2>)1/2 |
5.975 |