Vibrational Frequencies calculated at TPSSh/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 |
2289 |
2195 |
44.08 |
188.92 |
0.04 |
0.07 |
2 |
A1 |
1045 |
1002 |
257.07 |
13.89 |
0.62 |
0.76 |
3 |
A1 |
887 |
850 |
30.74 |
6.48 |
0.41 |
0.58 |
4 |
E |
2293 |
2198 |
198.79 |
58.16 |
0.75 |
0.86 |
4 |
E |
2293 |
2198 |
198.84 |
58.15 |
0.75 |
0.86 |
5 |
E |
967 |
927 |
102.55 |
22.29 |
0.75 |
0.86 |
5 |
E |
967 |
927 |
102.58 |
22.30 |
0.75 |
0.86 |
6 |
E |
741 |
710 |
59.92 |
10.60 |
0.75 |
0.86 |
6 |
E |
741 |
710 |
59.92 |
10.60 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6111.3 cm
-1
Scaled (by 0.9587) Zero Point Vibrational Energy (zpe) 5858.9 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 TPSSh/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.759 |
|
|
|
2 |
F |
-0.383 |
|
|
|
3 |
H |
-0.125 |
|
|
|
4 |
H |
-0.125 |
|
|
|
5 |
H |
-0.125 |
|
|
|
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 |
1.220 |
1.220 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.201 |
0.000 |
0.000 |
y |
0.000 |
3.201 |
0.000 |
z |
0.000 |
0.000 |
2.821 |
<r2> (average value of r
2) Å
2
<r2> |
35.819 |
(<r2>)1/2 |
5.985 |