Vibrational Frequencies calculated at B2PLYP/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 |
834 |
834 |
132.15 |
4.42 |
0.58 |
0.73 |
2 |
A1 |
335 |
335 |
17.88 |
0.85 |
0.13 |
0.23 |
3 |
B2 |
848 |
848 |
176.31 |
6.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1008.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1008.2 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/aug-cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.986 |
|
|
|
2 |
F |
-0.493 |
|
|
|
3 |
F |
-0.493 |
|
|
|
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 |
1.214 |
1.214 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.060 |
0.000 |
0.000 |
y |
0.000 |
-25.211 |
0.000 |
z |
0.000 |
0.000 |
-23.747 |
|
Traceless |
| x | y | z |
x |
4.419 |
0.000 |
0.000 |
y |
0.000 |
-3.307 |
0.000 |
z |
0.000 |
0.000 |
-1.111 |
|
Polar |
3z2-r2 | -2.223 |
x2-y2 | 5.151 |
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 |
4.370 |
0.000 |
0.000 |
y |
0.000 |
4.473 |
0.000 |
z |
0.000 |
0.000 |
4.102 |
<r2> (average value of r
2) Å
2
<r2> |
50.223 |
(<r2>)1/2 |
7.087 |