Vibrational Frequencies calculated at PBEPBE/STO-3G
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' |
2278 |
2081 |
236.94 |
73.52 |
0.35 |
0.52 |
2 |
A' |
1021 |
933 |
60.69 |
9.13 |
0.75 |
0.86 |
3 |
A' |
890 |
813 |
21.28 |
5.50 |
0.32 |
0.49 |
Unscaled Zero Point Vibrational Energy (zpe) 2094.5 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 1913.6 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.360 |
|
|
|
2 |
F |
-0.161 |
|
|
|
3 |
H |
-0.199 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.254 |
0.071 |
0.000 |
0.263 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.267 |
0.153 |
0.000 |
y |
0.153 |
-16.774 |
0.000 |
z |
0.000 |
0.000 |
-13.249 |
|
Traceless |
| x | y | z |
x |
-2.256 |
0.153 |
0.000 |
y |
0.153 |
-1.516 |
0.000 |
z |
0.000 |
0.000 |
3.772 |
|
Polar |
3z2-r2 | 7.543 |
x2-y2 | -0.493 |
xy | 0.153 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.644 |
0.282 |
0.000 |
y |
0.282 |
1.903 |
0.000 |
z |
0.000 |
0.000 |
1.431 |
<r2> (average value of r
2) Å
2
<r2> |
27.662 |
(<r2>)1/2 |
5.260 |