Vibrational Frequencies calculated at B2PLYP/3-21G
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 |
2249 |
2249 |
47.47 |
230.13 |
0.02 |
0.03 |
2 |
A1 |
937 |
937 |
319.38 |
16.93 |
0.74 |
0.85 |
3 |
A1 |
461 |
461 |
42.72 |
18.82 |
0.32 |
0.48 |
4 |
E |
2272 |
2272 |
109.65 |
69.55 |
0.75 |
0.86 |
4 |
E |
2272 |
2272 |
109.67 |
69.55 |
0.75 |
0.86 |
5 |
E |
941 |
941 |
71.26 |
35.23 |
0.75 |
0.86 |
5 |
E |
941 |
941 |
71.26 |
35.23 |
0.75 |
0.86 |
6 |
E |
638 |
638 |
31.11 |
21.93 |
0.75 |
0.86 |
6 |
E |
638 |
638 |
31.11 |
21.94 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5674.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5674.4 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 B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.730 |
|
|
|
2 |
Cl |
-0.414 |
|
|
|
3 |
H |
-0.105 |
|
|
|
4 |
H |
-0.105 |
|
|
|
5 |
H |
-0.105 |
|
|
|
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 |
-3.008 |
3.008 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.791 |
0.000 |
0.000 |
y |
0.000 |
-28.791 |
0.000 |
z |
0.000 |
0.000 |
-28.776 |
|
Traceless |
| x | y | z |
x |
-0.008 |
0.000 |
0.000 |
y |
0.000 |
-0.008 |
0.000 |
z |
0.000 |
0.000 |
0.016 |
|
Polar |
3z2-r2 | 0.031 |
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 |
3.416 |
0.000 |
0.000 |
y |
0.000 |
3.416 |
0.000 |
z |
0.000 |
0.000 |
6.083 |
<r2> (average value of r
2) Å
2
<r2> |
68.561 |
(<r2>)1/2 |
8.280 |