Vibrational Frequencies calculated at mPW1PW91/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' |
1974 |
1892 |
371.50 |
220.03 |
0.43 |
0.60 |
| 2 |
A' |
868 |
832 |
103.34 |
29.53 |
0.75 |
0.86 |
| 3 |
A' |
833 |
798 |
51.80 |
11.18 |
0.66 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 1837.3 cm
-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 1760.6 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 mPW1PW91/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Si |
0.448 |
|
|
|
| 2 |
F |
-0.336 |
|
|
|
| 3 |
H |
-0.111 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
-0.132 |
-1.205 |
0.000 |
1.212 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-20.411 |
0.700 |
0.000 |
| y |
0.700 |
-19.938 |
0.000 |
| z |
0.000 |
0.000 |
-15.793 |
|
| Traceless |
| | x | y | z |
| x |
-2.545 |
0.700 |
0.000 |
| y |
0.700 |
-1.836 |
0.000 |
| z |
0.000 |
0.000 |
4.382 |
|
| Polar |
| 3z2-r2 | 8.763 |
| x2-y2 | -0.473 |
| xy | 0.700 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
4.593 |
0.424 |
0.000 |
| y |
0.424 |
3.440 |
0.000 |
| z |
0.000 |
0.000 |
3.342 |
<r2> (average value of r
2) Å
2
| <r2> |
29.707 |
| (<r2>)1/2 |
5.450 |