Vibrational Frequencies calculated at B2PLYP/6-31+G**
| 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' |
2045 |
1948 |
438.85 |
240.71 |
0.52 |
0.68 |
| 2 |
A' |
878 |
837 |
84.96 |
28.68 |
0.74 |
0.85 |
| 3 |
A' |
812 |
773 |
142.06 |
8.54 |
0.66 |
0.80 |
Unscaled Zero Point Vibrational Energy (zpe) 1867.5 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 1778.6 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.524 |
|
|
|
| 2 |
F |
-0.351 |
|
|
|
| 3 |
H |
-0.173 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.295 |
-1.374 |
0.000 |
1.405 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-21.141 |
0.844 |
-0.009 |
| y |
0.844 |
-20.634 |
0.014 |
| z |
-0.009 |
0.014 |
-16.002 |
|
| Traceless |
| | x | y | z |
| x |
-2.824 |
0.844 |
-0.009 |
| y |
0.844 |
-2.062 |
0.014 |
| z |
-0.009 |
0.014 |
4.885 |
|
| Polar |
| 3z2-r2 | 9.771 |
| x2-y2 | -0.508 |
| xy | 0.844 |
| xz | -0.009 |
| yz | 0.014 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.791 |
0.260 |
0.002 |
| y |
0.260 |
3.855 |
0.000 |
| z |
0.002 |
0.000 |
3.450 |
<r2> (average value of r
2) Å
2
| <r2> |
29.727 |
| (<r2>)1/2 |
5.452 |