Vibrational Frequencies calculated at B3LYP/cc-pVDZ
| Mode Number | Symmetry | Frequency (cm-1)
 | Scaled Frequency (cm-1)
 | IR Intensities (km mol-1)
 | Raman Act (Å4/u)
 | Dep P | Dep U | 
|---|
| 1 | A' | 1937 | 1879 | 378.43 | 214.86 | 0.43 | 0.60 | 
| 2 | A' | 864 | 838 | 100.26 | 29.72 | 0.75 | 0.86 | 
| 3 | A' | 823 | 798 | 51.17 | 10.60 | 0.64 | 0.78 | 
Unscaled Zero Point Vibrational Energy (zpe) 1811.9 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 1757.6 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 B3LYP/cc-pVDZ
Charges (e)
| Number | Element | Mulliken | CHELPG | AIM | ESP | 
  | 1 | Si | 0.452 |  |  |  | 
| 2 | F | -0.326 |  |  |  | 
| 3 | H | -0.126 |  |  |  | 
Electric dipole moments
Electric dipole components in Debye 
(What's a Debye? See section 
VII.A.3)
|  | x | y | z | Total | 
|  | -0.066 | -1.195 | 0.000 | 1.197 | 
| CHELPG |  |  |  |  | 
| AIM |  |  |  |  | 
| ESP |  |  |  |  | 
Electric Quadrupole moment
Quadrupole components in D Å
| 
| Primitive | 
|---|
 |  | x | y | z | 
|---|
 
| x | -20.525 | 0.622 | 0.000 |  
| y | 0.622 | -19.915 | 0.000 |  
| z | 0.000 | 0.000 | -15.829 |  | 
| Traceless | 
|---|
 |  | x | y | z | 
|---|
 
| x | -2.652 | 0.622 | 0.000 |  
| y | 0.622 | -1.739 | 0.000 |  
| z | 0.000 | 0.000 | 4.391 |  | 
| Polar | 
|---|
 | 3z2-r2 | 8.782 | 
|---|
 | x2-y2 | -0.609 | 
|---|
 | xy | 0.622 | 
|---|
 | xz | 0.000 | 
|---|
 | yz | 0.000 | 
|---|
 | 
Polarizabilities
Components of the polarizability tensor. 
Units are
  Å
3 (Angstrom cubed)
Change units.
|  | x | y | z | 
| x | 4.573 | 0.424 | 0.000 | 
| y | 0.424 | 3.448 | 0.000 | 
| z | 0.000 | 0.000 | 3.296 | 
<r2> (average value of r
2) Å
2
| <r2> | 29.830 | 
| (<r2>)1/2 | 5.462 |