Vibrational Frequencies calculated at B3LYP/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' |
2361 |
2107 |
230.95 |
75.62 |
0.35 |
0.52 |
2 |
A' |
1064 |
949 |
74.27 |
9.52 |
0.74 |
0.85 |
3 |
A' |
923 |
824 |
26.00 |
5.36 |
0.31 |
0.47 |
Unscaled Zero Point Vibrational Energy (zpe) 2174.3 cm
-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 1940.3 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 B3LYP/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.421 |
|
|
|
2 |
F |
-0.206 |
|
|
|
3 |
H |
-0.216 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.263 |
-0.130 |
0.000 |
0.293 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-17.306 |
0.165 |
0.000 |
y |
0.165 |
-17.024 |
0.000 |
z |
0.000 |
0.000 |
-13.094 |
|
Traceless |
| x | y | z |
x |
-2.247 |
0.165 |
0.000 |
y |
0.165 |
-1.824 |
0.000 |
z |
0.000 |
0.000 |
4.071 |
|
Polar |
3z2-r2 | 8.142 |
x2-y2 | -0.282 |
xy | 0.165 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.610 |
0.298 |
0.000 |
y |
0.298 |
1.829 |
0.000 |
z |
0.000 |
0.000 |
1.454 |
<r2> (average value of r
2) Å
2
<r2> |
27.302 |
(<r2>)1/2 |
5.225 |