Vibrational Frequencies calculated at wB97X-D/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' |
2473 |
2473 |
216.41 |
75.13 |
0.35 |
0.52 |
2 |
A' |
1081 |
1081 |
76.10 |
9.71 |
0.74 |
0.85 |
3 |
A' |
931 |
931 |
27.98 |
5.33 |
0.30 |
0.46 |
Unscaled Zero Point Vibrational Energy (zpe) 2242.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2242.5 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 wB97X-D/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.429 |
|
|
|
2 |
F |
-0.219 |
|
|
|
3 |
H |
-0.210 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.178 |
-0.174 |
0.000 |
0.249 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.228 |
0.231 |
0.000 |
y |
0.231 |
-17.132 |
0.000 |
z |
0.000 |
0.000 |
-13.044 |
|
Traceless |
| x | y | z |
x |
-2.140 |
0.231 |
0.000 |
y |
0.231 |
-1.996 |
0.000 |
z |
0.000 |
0.000 |
4.135 |
|
Polar |
3z2-r2 | 8.271 |
x2-y2 | -0.096 |
xy | 0.231 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.584 |
0.306 |
0.000 |
y |
0.306 |
1.804 |
0.000 |
z |
0.000 |
0.000 |
1.490 |
<r2> (average value of r
2) Å
2
<r2> |
27.173 |
(<r2>)1/2 |
5.213 |