Vibrational Frequencies calculated at TPSSh/aug-cc-pCVTZ
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 |
830 |
830 |
124.23 |
4.46 |
0.57 |
0.73 |
2 |
A1 |
330 |
330 |
16.29 |
0.80 |
0.15 |
0.26 |
3 |
B2 |
844 |
844 |
167.32 |
6.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1001.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1001.9 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.954 |
|
|
|
2 |
F |
-0.477 |
|
|
|
3 |
F |
-0.477 |
|
|
|
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 |
1.086 |
1.086 |
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 |
4.409 |
0.000 |
0.000 |
y |
0.000 |
4.536 |
0.000 |
z |
0.000 |
0.000 |
4.174 |
<r2> (average value of r
2) Å
2
<r2> |
50.214 |
(<r2>)1/2 |
7.086 |