Vibrational Frequencies calculated at HF/cc-pVTZ
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 |
2356 |
2144 |
65.32 |
271.99 |
0.01 |
0.03 |
2 |
A1 |
1030 |
937 |
318.44 |
5.23 |
0.51 |
0.67 |
3 |
A1 |
560 |
510 |
89.13 |
7.63 |
0.26 |
0.41 |
4 |
E |
2356 |
2144 |
137.32 |
68.57 |
0.75 |
0.86 |
4 |
E |
2356 |
2144 |
137.32 |
68.57 |
0.75 |
0.86 |
5 |
E |
1033 |
940 |
82.28 |
9.66 |
0.75 |
0.86 |
5 |
E |
1033 |
940 |
82.28 |
9.66 |
0.75 |
0.86 |
6 |
E |
710 |
646 |
32.51 |
5.58 |
0.75 |
0.86 |
6 |
E |
710 |
646 |
32.51 |
5.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6071.6 cm
-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 5525.8 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 HF/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.395 |
|
|
|
2 |
Cl |
-0.289 |
|
|
|
3 |
H |
-0.035 |
|
|
|
4 |
H |
-0.035 |
|
|
|
5 |
H |
-0.035 |
|
|
|
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 |
-1.576 |
1.576 |
CHELPG |
|
|
|
|
AIM |
0.000 |
0.000 |
-0.701 |
0.701 |
ESP |
-0.006 |
0.000 |
1.761 |
1.761 |
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.134 |
0.000 |
0.000 |
y |
0.000 |
-28.134 |
0.000 |
z |
0.000 |
0.000 |
-27.436 |
|
Traceless |
| x | y | z |
x |
-0.349 |
0.000 |
0.000 |
y |
0.000 |
-0.349 |
0.000 |
z |
0.000 |
0.000 |
0.698 |
|
Polar |
3z2-r2 | 1.396 |
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 |
4.796 |
0.000 |
0.000 |
y |
0.000 |
4.796 |
0.000 |
z |
0.000 |
0.000 |
6.219 |
<r2> (average value of r
2) Å
2
<r2> |
63.078 |
(<r2>)1/2 |
7.942 |