Vibrational Frequencies calculated at PBEPBEultrafine/cc-pCVTZ
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 |
2172 |
2172 |
48.60 |
281.45 |
0.01 |
0.02 |
2 |
A1 |
907 |
907 |
220.33 |
5.99 |
0.55 |
0.71 |
3 |
A1 |
532 |
532 |
61.41 |
9.60 |
0.25 |
0.40 |
4 |
E |
2189 |
2189 |
90.55 |
80.12 |
0.75 |
0.86 |
4 |
E |
2189 |
2189 |
90.57 |
80.12 |
0.75 |
0.86 |
5 |
E |
911 |
911 |
48.32 |
12.63 |
0.75 |
0.86 |
5 |
E |
911 |
911 |
48.32 |
12.63 |
0.75 |
0.86 |
6 |
E |
631 |
631 |
20.09 |
7.36 |
0.75 |
0.86 |
6 |
E |
631 |
631 |
20.09 |
7.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5535.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5535.8 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 PBEPBEultrafine/cc-pCVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.201 |
|
|
|
2 |
Cl |
-0.188 |
|
|
|
3 |
H |
-0.004 |
|
|
|
4 |
H |
-0.004 |
|
|
|
5 |
H |
-0.004 |
|
|
|
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 |
-1.216 |
1.216 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.866 |
0.000 |
0.000 |
y |
0.000 |
-27.866 |
0.000 |
z |
0.000 |
0.000 |
-26.914 |
|
Traceless |
| x | y | z |
x |
-0.476 |
0.000 |
0.000 |
y |
0.000 |
-0.476 |
0.000 |
z |
0.000 |
0.000 |
0.952 |
|
Polar |
3z2-r2 | 1.903 |
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 |
5.310 |
0.000 |
0.000 |
y |
0.000 |
5.311 |
0.000 |
z |
0.000 |
0.000 |
7.047 |
<r2> (average value of r
2) Å
2
<r2> |
63.218 |
(<r2>)1/2 |
7.951 |