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 |