Vibrational Frequencies calculated at B3LYPultrafine/Def2TZVPP
| 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' |
1957 |
1957 |
386.09 |
223.82 |
0.40 |
0.58 |
| 2 |
A' |
867 |
867 |
72.54 |
23.78 |
0.72 |
0.84 |
| 3 |
A' |
830 |
830 |
117.90 |
6.06 |
0.69 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1826.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1826.5 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 B3LYPultrafine/Def2TZVPP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.399 |
|
|
|
| 2 |
F |
-0.291 |
|
|
|
| 3 |
H |
-0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.110 |
-1.038 |
0.000 |
1.043 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.788 |
0.674 |
0.000 |
| y |
0.674 |
-20.173 |
0.000 |
| z |
0.000 |
0.000 |
-16.033 |
|
| Traceless |
| | x | y | z |
| x |
-2.685 |
0.674 |
0.000 |
| y |
0.674 |
-1.763 |
0.000 |
| z |
0.000 |
0.000 |
4.448 |
|
| Polar |
| 3z2-r2 | 8.895 |
| x2-y2 | -0.615 |
| xy | 0.674 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.015 |
0.271 |
0.000 |
| y |
0.271 |
3.947 |
0.000 |
| z |
0.000 |
0.000 |
3.854 |
<r2> (average value of r
2) Å
2
| <r2> |
29.111 |
| (<r2>)1/2 |
5.395 |