Vibrational Frequencies calculated at B1B95/6-31+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 |
2286 |
2186 |
39.02 |
241.26 |
0.04 |
0.08 |
2 |
A1 |
988 |
945 |
245.17 |
10.06 |
0.63 |
0.77 |
3 |
A1 |
862 |
825 |
70.36 |
6.87 |
0.45 |
0.62 |
4 |
E |
2297 |
2197 |
163.79 |
63.63 |
0.75 |
0.86 |
4 |
E |
2297 |
2197 |
163.85 |
63.62 |
0.75 |
0.86 |
5 |
E |
961 |
920 |
88.85 |
16.63 |
0.75 |
0.86 |
5 |
E |
961 |
920 |
88.87 |
16.65 |
0.75 |
0.86 |
6 |
E |
717 |
686 |
53.77 |
15.76 |
0.75 |
0.86 |
6 |
E |
717 |
686 |
53.75 |
15.75 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6042.7 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 5780.4 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.661 |
|
|
|
2 |
F |
-0.377 |
|
|
|
3 |
H |
-0.095 |
|
|
|
4 |
H |
-0.095 |
|
|
|
5 |
H |
-0.095 |
|
|
|
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 |
1.669 |
1.669 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.735 |
0.000 |
0.000 |
y |
0.000 |
-19.735 |
0.000 |
z |
0.000 |
0.000 |
-21.017 |
|
Traceless |
| x | y | z |
x |
0.641 |
0.000 |
0.000 |
y |
0.000 |
0.641 |
0.000 |
z |
0.000 |
0.000 |
-1.282 |
|
Polar |
3z2-r2 | -2.565 |
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 |
3.682 |
0.000 |
0.000 |
y |
0.000 |
3.683 |
-0.000 |
z |
0.000 |
-0.000 |
3.101 |
<r2> (average value of r
2) Å
2
<r2> |
36.134 |
(<r2>)1/2 |
6.011 |