Vibrational Frequencies calculated at B2PLYP=FULLultrafine/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 |
849 |
849 |
131.89 |
4.49 |
0.58 |
0.74 |
2 |
A1 |
339 |
339 |
20.81 |
0.87 |
0.43 |
0.60 |
3 |
B2 |
865 |
865 |
162.67 |
5.77 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1026.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1026.6 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 B2PLYP=FULLultrafine/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.837 |
|
|
|
2 |
F |
-0.419 |
|
|
|
3 |
F |
-0.419 |
|
|
|
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 |
1.428 |
1.428 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.364 |
0.000 |
0.000 |
y |
0.000 |
-25.450 |
0.000 |
z |
0.000 |
0.000 |
-23.280 |
|
Traceless |
| x | y | z |
x |
5.001 |
0.000 |
0.000 |
y |
0.000 |
-4.128 |
0.000 |
z |
0.000 |
0.000 |
-0.873 |
|
Polar |
3z2-r2 | -1.745 |
x2-y2 | 6.086 |
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 |
3.349 |
0.000 |
0.000 |
y |
0.000 |
3.758 |
0.000 |
z |
0.000 |
0.000 |
2.997 |
<r2> (average value of r
2) Å
2
<r2> |
50.450 |
(<r2>)1/2 |
7.103 |