Vibrational Frequencies calculated at B2PLYP/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 |
876 |
831 |
109.37 |
4.03 |
0.58 |
0.74 |
| 2 |
A1 |
332 |
315 |
18.47 |
0.80 |
0.36 |
0.53 |
| 3 |
B2 |
908 |
862 |
135.11 |
5.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1057.8 cm
-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 1004.1 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 B2PLYP/6-31G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.775 |
|
|
|
| 2 |
F |
-0.388 |
|
|
|
| 3 |
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 |
1.017 |
1.017 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-19.377 |
0.000 |
0.000 |
| y |
0.000 |
-24.616 |
0.000 |
| z |
0.000 |
0.000 |
-23.144 |
|
| Traceless |
| | x | y | z |
| x |
4.503 |
0.000 |
0.000 |
| y |
0.000 |
-3.355 |
0.000 |
| z |
0.000 |
0.000 |
-1.148 |
|
| Polar |
| 3z2-r2 | -2.295 |
| x2-y2 | 5.239 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.515 |
0.000 |
0.000 |
| y |
0.000 |
3.874 |
0.000 |
| z |
0.000 |
0.000 |
3.091 |
<r2> (average value of r
2) Å
2
| <r2> |
50.182 |
| (<r2>)1/2 |
7.084 |