Vibrational Frequencies calculated at TPSSh/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 |
2393 |
2305 |
70.94 |
84.98 |
0.17 |
0.29 |
2 |
A1 |
832 |
802 |
83.99 |
4.84 |
0.00 |
0.00 |
3 |
A1 |
403 |
388 |
71.26 |
1.19 |
0.72 |
0.84 |
4 |
E |
995 |
958 |
277.91 |
0.67 |
0.75 |
0.86 |
4 |
E |
995 |
958 |
277.92 |
0.67 |
0.75 |
0.86 |
5 |
E |
841 |
810 |
14.55 |
11.73 |
0.75 |
0.86 |
5 |
E |
841 |
810 |
14.55 |
11.73 |
0.75 |
0.86 |
6 |
E |
292 |
281 |
13.22 |
0.93 |
0.75 |
0.86 |
6 |
E |
292 |
281 |
13.22 |
0.93 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3941.7 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 3796.6 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.269 |
|
|
|
2 |
H |
-0.106 |
|
|
|
3 |
F |
-0.388 |
|
|
|
4 |
F |
-0.388 |
|
|
|
5 |
F |
-0.388 |
|
|
|
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 |
1.552 |
1.552 |
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 |
2.631 |
0.000 |
0.000 |
y |
0.000 |
2.632 |
-0.000 |
z |
0.000 |
-0.000 |
2.811 |
<r2> (average value of r
2) Å
2
<r2> |
83.840 |
(<r2>)1/2 |
9.156 |