Vibrational Frequencies calculated at SVWN/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 |
A1 |
2182 |
2165 |
25.44 |
341.18 |
0.03 |
0.05 |
2 |
A1 |
927 |
920 |
166.83 |
0.66 |
0.62 |
0.77 |
3 |
A1 |
857 |
850 |
42.43 |
6.71 |
0.33 |
0.49 |
4 |
E |
2201 |
2184 |
97.77 |
58.06 |
0.75 |
0.86 |
4 |
E |
2201 |
2184 |
97.80 |
58.09 |
0.75 |
0.86 |
5 |
E |
903 |
896 |
58.47 |
6.46 |
0.75 |
0.86 |
5 |
E |
903 |
896 |
58.48 |
6.48 |
0.75 |
0.86 |
6 |
E |
688 |
683 |
44.79 |
6.30 |
0.75 |
0.86 |
6 |
E |
688 |
683 |
44.79 |
6.30 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5775.3 cm
-1
Scaled (by 0.9921) Zero Point Vibrational Energy (zpe) 5729.7 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 SVWN/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.913 |
|
|
|
2 |
F |
-0.520 |
|
|
|
3 |
H |
-0.131 |
|
|
|
4 |
H |
-0.131 |
|
|
|
5 |
H |
-0.131 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
1.347 |
1.347 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.864 |
0.000 |
0.000 |
y |
0.000 |
-19.864 |
0.000 |
z |
0.000 |
0.000 |
-21.129 |
|
Traceless |
| x | y | z |
x |
0.633 |
0.000 |
0.000 |
y |
0.000 |
0.633 |
0.000 |
z |
0.000 |
0.000 |
-1.265 |
|
Polar |
3z2-r2 | -2.531 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.712 |
0.000 |
0.000 |
y |
0.000 |
4.712 |
0.000 |
z |
0.000 |
0.000 |
4.300 |
<r2> (average value of r
2) Å
2
<r2> |
36.053 |
(<r2>)1/2 |
6.004 |