Vibrational Frequencies calculated at B3LYP/aug-cc-pVTZ
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' |
1957 |
1893 |
405.56 |
251.25 |
0.36 |
0.52 |
2 |
A' |
859 |
831 |
68.45 |
14.62 |
0.44 |
0.61 |
3 |
A' |
814 |
787 |
125.40 |
7.39 |
0.74 |
0.85 |
Unscaled Zero Point Vibrational Energy (zpe) 1814.6 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1755.6 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.578 |
|
|
|
2 |
F |
-0.451 |
|
|
|
3 |
H |
-0.127 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.173 |
-1.095 |
0.000 |
1.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.896 |
0.723 |
0.000 |
y |
0.723 |
-20.502 |
0.000 |
z |
0.000 |
0.000 |
-16.241 |
|
Traceless |
| x | y | z |
x |
-2.524 |
0.723 |
0.000 |
y |
0.723 |
-1.934 |
0.000 |
z |
0.000 |
0.000 |
4.457 |
|
Polar |
3z2-r2 | 8.915 |
x2-y2 | -0.393 |
xy | 0.723 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.568 |
0.108 |
0.000 |
y |
0.108 |
4.590 |
0.000 |
z |
0.000 |
0.000 |
4.521 |
<r2> (average value of r
2) Å
2
<r2> |
29.443 |
(<r2>)1/2 |
5.426 |