Vibrational Frequencies calculated at B2PLYP/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 |
A' |
1996 |
1996 |
422.97 |
250.11 |
0.46 |
0.63 |
| 2 |
A' |
896 |
896 |
117.79 |
45.23 |
0.75 |
0.86 |
| 3 |
A' |
841 |
841 |
88.36 |
9.37 |
0.67 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1866.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1866.0 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/6-311G*
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.599 |
|
|
|
| 2 |
F |
-0.430 |
|
|
|
| 3 |
H |
-0.169 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.083 |
-1.231 |
0.000 |
1.234 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.941 |
0.662 |
-0.008 |
| y |
0.662 |
-20.339 |
0.013 |
| z |
-0.008 |
0.013 |
-15.658 |
|
| Traceless |
| | x | y | z |
| x |
-2.942 |
0.662 |
-0.008 |
| y |
0.662 |
-2.040 |
0.013 |
| z |
-0.008 |
0.013 |
4.982 |
|
| Polar |
| 3z2-r2 | 9.964 |
| x2-y2 | -0.601 |
| xy | 0.662 |
| xz | -0.008 |
| yz | 0.013 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.601 |
0.547 |
-0.000 |
| y |
0.547 |
3.240 |
0.001 |
| z |
-0.000 |
0.001 |
3.116 |
<r2> (average value of r
2) Å
2
| <r2> |
29.247 |
| (<r2>)1/2 |
5.408 |