Vibrational Frequencies calculated at PBEPBE/STO-3G
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 |
2569 |
2347 |
4.53 |
|
|
|
2 |
A1 |
1011 |
924 |
102.66 |
|
|
|
3 |
A1 |
547 |
500 |
23.47 |
|
|
|
4 |
A1 |
183 |
167 |
9.43 |
|
|
|
5 |
A2 |
761 |
696 |
0.00 |
|
|
|
6 |
B1 |
2621 |
2395 |
8.19 |
|
|
|
7 |
B1 |
599 |
548 |
52.49 |
|
|
|
8 |
B2 |
912 |
833 |
217.27 |
|
|
|
9 |
B2 |
625 |
571 |
46.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4914.1 cm
-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 4489.5 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 PBEPBE/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.700 |
|
|
|
2 |
H |
-0.059 |
|
|
|
3 |
H |
-0.059 |
|
|
|
4 |
Cl |
-0.291 |
|
|
|
5 |
Cl |
-0.291 |
|
|
|
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 |
2.666 |
2.666 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.450 |
0.000 |
0.000 |
y |
0.000 |
-42.672 |
0.000 |
z |
0.000 |
0.000 |
-34.644 |
|
Traceless |
| x | y | z |
x |
3.208 |
0.000 |
0.000 |
y |
0.000 |
-7.625 |
0.000 |
z |
0.000 |
0.000 |
4.417 |
|
Polar |
3z2-r2 | 8.834 |
x2-y2 | 7.222 |
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 |
1.520 |
0.000 |
0.000 |
y |
0.000 |
4.493 |
0.000 |
z |
0.000 |
0.000 |
2.486 |
<r2> (average value of r
2) Å
2
<r2> |
147.548 |
(<r2>)1/2 |
12.147 |