Vibrational Frequencies calculated at LSDA/TZVP
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 |
2196 |
2170 |
51.66 |
|
|
|
2 |
A1 |
894 |
883 |
92.25 |
|
|
|
3 |
A1 |
520 |
514 |
45.59 |
|
|
|
4 |
A1 |
179 |
177 |
3.08 |
|
|
|
5 |
A2 |
667 |
660 |
0.00 |
|
|
|
6 |
B1 |
2218 |
2193 |
66.94 |
|
|
|
7 |
B1 |
563 |
557 |
33.51 |
|
|
|
8 |
B2 |
822 |
812 |
226.08 |
|
|
|
9 |
B2 |
581 |
574 |
128.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4319.5 cm
-1
Scaled (by 0.9884) Zero Point Vibrational Energy (zpe) 4269.4 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 LSDA/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.347 |
|
|
|
2 |
H |
-0.004 |
|
|
|
3 |
H |
-0.004 |
|
|
|
4 |
Cl |
-0.169 |
|
|
|
5 |
Cl |
-0.169 |
|
|
|
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 |
1.481 |
1.481 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.174 |
0.000 |
0.000 |
y |
0.000 |
-41.801 |
0.000 |
z |
0.000 |
0.000 |
-37.929 |
|
Traceless |
| x | y | z |
x |
0.691 |
0.000 |
0.000 |
y |
0.000 |
-3.250 |
0.000 |
z |
0.000 |
0.000 |
2.558 |
|
Polar |
3z2-r2 | 5.116 |
x2-y2 | 2.627 |
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 |
5.339 |
0.000 |
0.000 |
y |
0.000 |
7.942 |
0.000 |
z |
0.000 |
0.000 |
6.290 |
<r2> (average value of r
2) Å
2
<r2> |
142.799 |
(<r2>)1/2 |
11.950 |