Vibrational Frequencies calculated at BLYP/6-31+G**
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 |
2312 |
2300 |
66.39 |
107.50 |
0.13 |
0.23 |
2 |
A1 |
786 |
782 |
79.42 |
8.95 |
0.00 |
0.00 |
3 |
A1 |
388 |
386 |
62.12 |
1.19 |
0.65 |
0.79 |
4 |
E |
930 |
925 |
272.92 |
0.75 |
0.75 |
0.86 |
4 |
E |
930 |
925 |
272.90 |
0.75 |
0.75 |
0.86 |
5 |
E |
799 |
795 |
10.46 |
8.88 |
0.75 |
0.86 |
5 |
E |
799 |
795 |
10.46 |
8.87 |
0.75 |
0.86 |
6 |
E |
276 |
275 |
12.63 |
0.88 |
0.75 |
0.86 |
6 |
E |
276 |
275 |
12.63 |
0.88 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3748.5 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 3728.6 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 BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.921 |
|
|
|
2 |
H |
-0.067 |
|
|
|
3 |
F |
-0.285 |
|
|
|
4 |
F |
-0.285 |
|
|
|
5 |
F |
-0.285 |
|
|
|
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 |
1.620 |
1.620 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.362 |
0.000 |
0.000 |
y |
0.000 |
-30.362 |
0.000 |
z |
0.000 |
0.000 |
-26.321 |
|
Traceless |
| x | y | z |
x |
-2.021 |
0.000 |
0.000 |
y |
0.000 |
-2.021 |
0.000 |
z |
0.000 |
0.000 |
4.041 |
|
Polar |
3z2-r2 | 8.082 |
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 |
3.529 |
0.000 |
0.000 |
y |
0.000 |
3.529 |
0.000 |
z |
0.000 |
0.000 |
3.549 |
<r2> (average value of r
2) Å
2
<r2> |
86.323 |
(<r2>)1/2 |
9.291 |