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 |
A1 |
2456 |
2244 |
74.28 |
64.10 |
0.31 |
0.48 |
2 |
A1 |
764 |
698 |
18.76 |
5.69 |
0.00 |
0.00 |
3 |
A1 |
334 |
306 |
30.54 |
1.68 |
0.75 |
0.86 |
4 |
E |
971 |
887 |
136.78 |
0.81 |
0.75 |
0.86 |
4 |
E |
971 |
887 |
136.78 |
0.81 |
0.75 |
0.86 |
5 |
E |
795 |
727 |
19.86 |
9.88 |
0.75 |
0.86 |
5 |
E |
795 |
727 |
19.86 |
9.88 |
0.75 |
0.86 |
6 |
E |
251 |
229 |
5.26 |
1.28 |
0.75 |
0.86 |
6 |
E |
251 |
229 |
5.26 |
1.28 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3793.7 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 3465.9 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 |
0.774 |
|
|
|
2 |
H |
-0.131 |
|
|
|
3 |
F |
-0.214 |
|
|
|
4 |
F |
-0.214 |
|
|
|
5 |
F |
-0.214 |
|
|
|
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 |
0.634 |
0.634 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.111 |
0.000 |
0.000 |
y |
0.000 |
-25.111 |
0.000 |
z |
0.000 |
0.000 |
-23.438 |
|
Traceless |
| x | y | z |
x |
-0.837 |
0.000 |
0.000 |
y |
0.000 |
-0.837 |
0.000 |
z |
0.000 |
0.000 |
1.674 |
|
Polar |
3z2-r2 | 3.347 |
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 |
1.754 |
0.000 |
0.000 |
y |
0.000 |
1.754 |
0.000 |
z |
0.000 |
0.000 |
1.600 |
<r2> (average value of r
2) Å
2
<r2> |
85.734 |
(<r2>)1/2 |
9.259 |