Vibrational Frequencies calculated at B2PLYP/aug-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 |
2336 |
2245 |
50.50 |
|
|
|
2 |
A1 |
489 |
470 |
24.21 |
|
|
|
3 |
A1 |
248 |
238 |
7.41 |
|
|
|
4 |
E |
808 |
776 |
128.92 |
|
|
|
4 |
E |
807 |
775 |
129.21 |
|
|
|
5 |
E |
593 |
569 |
142.21 |
|
|
|
5 |
E |
593 |
569 |
141.87 |
|
|
|
6 |
E |
171 |
164 |
1.92 |
|
|
|
6 |
E |
171 |
164 |
1.93 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3106.9 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 2985.8 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 B2PLYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
1.028 |
|
|
|
2 |
H |
-0.170 |
|
|
|
3 |
Cl |
-0.286 |
|
|
|
4 |
Cl |
-0.286 |
|
|
|
5 |
Cl |
-0.286 |
|
|
|
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 |
0.905 |
0.905 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-52.318 |
0.000 |
0.000 |
y |
0.000 |
-52.318 |
0.000 |
z |
0.000 |
0.000 |
-50.083 |
|
Traceless |
| x | y | z |
x |
-1.117 |
0.000 |
0.000 |
y |
0.000 |
-1.117 |
0.000 |
z |
0.000 |
0.000 |
2.234 |
|
Polar |
3z2-r2 | 4.469 |
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 |
10.476 |
0.000 |
0.000 |
y |
0.000 |
10.476 |
-0.000 |
z |
0.000 |
-0.000 |
8.332 |
<r2> (average value of r
2) Å
2
<r2> |
230.945 |
(<r2>)1/2 |
15.197 |