Vibrational Frequencies calculated at B3LYPultrafine/daug-cc-pVDZ
| 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' |
1945 |
1945 |
392.97 |
260.74 |
0.34 |
0.51 |
| 2 |
A' |
842 |
842 |
59.90 |
15.20 |
0.48 |
0.65 |
| 3 |
A' |
782 |
782 |
124.34 |
7.77 |
0.67 |
0.81 |
Unscaled Zero Point Vibrational Energy (zpe) 1784.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1784.1 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/daug-cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.322 |
|
|
|
| 2 |
F |
-0.553 |
|
|
|
| 3 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.167 |
-1.341 |
0.000 |
1.352 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.923 |
0.684 |
0.000 |
| y |
0.684 |
-20.576 |
0.000 |
| z |
0.000 |
0.000 |
-16.281 |
|
| Traceless |
| | x | y | z |
| x |
-2.494 |
0.684 |
0.000 |
| y |
0.684 |
-1.974 |
0.000 |
| z |
0.000 |
0.000 |
4.468 |
|
| Polar |
| 3z2-r2 | 8.937 |
| x2-y2 | -0.346 |
| xy | 0.684 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
5.608 |
0.112 |
0.000 |
| y |
0.112 |
4.706 |
0.000 |
| z |
0.000 |
0.000 |
4.478 |
<r2> (average value of r
2) Å
2
| <r2> |
30.200 |
| (<r2>)1/2 |
5.495 |