Vibrational Frequencies calculated at PBE1PBE/cc-pV(T+d)Z
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 |
2243 |
2243 |
50.92 |
276.81 |
0.01 |
0.02 |
2 |
A1 |
941 |
941 |
240.16 |
5.42 |
0.54 |
0.70 |
3 |
A1 |
553 |
553 |
69.10 |
8.49 |
0.25 |
0.40 |
4 |
E |
2255 |
2255 |
94.75 |
74.14 |
0.75 |
0.86 |
4 |
E |
2255 |
2255 |
94.77 |
74.13 |
0.75 |
0.86 |
5 |
E |
946 |
946 |
54.70 |
11.69 |
0.75 |
0.86 |
5 |
E |
946 |
946 |
54.70 |
11.69 |
0.75 |
0.86 |
6 |
E |
655 |
655 |
23.49 |
6.47 |
0.75 |
0.86 |
6 |
E |
655 |
655 |
23.49 |
6.47 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5724.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5724.6 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 PBE1PBE/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.351 |
|
|
|
2 |
Cl |
-0.225 |
|
|
|
3 |
H |
-0.042 |
|
|
|
4 |
H |
-0.042 |
|
|
|
5 |
H |
-0.042 |
|
|
|
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 |
-1.274 |
1.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.765 |
0.000 |
0.000 |
y |
0.000 |
-27.765 |
0.000 |
z |
0.000 |
0.000 |
-26.873 |
|
Traceless |
| x | y | z |
x |
-0.446 |
0.000 |
0.000 |
y |
0.000 |
-0.446 |
0.000 |
z |
0.000 |
0.000 |
0.892 |
|
Polar |
3z2-r2 | 1.784 |
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 |
5.131 |
0.000 |
0.000 |
y |
0.000 |
5.132 |
0.000 |
z |
0.000 |
0.000 |
6.735 |
<r2> (average value of r
2) Å
2
<r2> |
62.458 |
(<r2>)1/2 |
7.903 |