Vibrational Frequencies calculated at B3LYP/CEP-121G*
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 |
2351 |
2279 |
66.95 |
92.01 |
0.17 |
0.30 |
2 |
A1 |
812 |
787 |
84.06 |
5.59 |
0.00 |
0.00 |
3 |
A1 |
399 |
387 |
69.72 |
1.03 |
0.64 |
0.78 |
4 |
E |
960 |
931 |
262.95 |
0.39 |
0.75 |
0.86 |
4 |
E |
960 |
931 |
262.95 |
0.39 |
0.75 |
0.86 |
5 |
E |
818 |
793 |
16.31 |
9.05 |
0.75 |
0.86 |
5 |
E |
818 |
793 |
16.33 |
9.04 |
0.75 |
0.86 |
6 |
E |
282 |
274 |
12.52 |
0.70 |
0.75 |
0.86 |
6 |
E |
282 |
274 |
12.51 |
0.70 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3841.6 cm
-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 3724.1 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/CEP-121G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.971 |
|
|
|
2 |
H |
-0.033 |
|
|
|
3 |
F |
-0.313 |
|
|
|
4 |
F |
-0.313 |
|
|
|
5 |
F |
-0.313 |
|
|
|
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 |
1.572 |
1.572 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.545 |
0.000 |
0.000 |
y |
0.000 |
-28.545 |
0.000 |
z |
0.000 |
0.000 |
-24.639 |
|
Traceless |
| x | y | z |
x |
-1.953 |
0.000 |
0.000 |
y |
0.000 |
-1.953 |
0.000 |
z |
0.000 |
0.000 |
3.906 |
|
Polar |
3z2-r2 | 7.813 |
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 |
2.947 |
0.000 |
0.000 |
y |
0.000 |
2.946 |
0.000 |
z |
0.000 |
0.000 |
3.069 |
<r2> (average value of r
2) Å
2
<r2> |
68.955 |
(<r2>)1/2 |
8.304 |