Vibrational Frequencies calculated at B2PLYP/aug-cc-pVDZ
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 |
2284 |
2284 |
55.78 |
|
|
|
2 |
A1 |
944 |
944 |
106.43 |
|
|
|
3 |
A1 |
509 |
509 |
41.14 |
|
|
|
4 |
A1 |
178 |
178 |
2.89 |
|
|
|
5 |
A2 |
704 |
704 |
0.00 |
|
|
|
6 |
B1 |
2305 |
2305 |
67.33 |
|
|
|
7 |
B1 |
590 |
590 |
29.83 |
|
|
|
8 |
B2 |
863 |
863 |
225.55 |
|
|
|
9 |
B2 |
566 |
566 |
137.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4471.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4471.2 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.380 |
|
|
|
2 |
H |
0.190 |
|
|
|
3 |
H |
0.190 |
|
|
|
4 |
Cl |
-0.380 |
|
|
|
5 |
Cl |
-0.380 |
|
|
|
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 |
1.537 |
1.537 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.775 |
0.000 |
0.000 |
y |
0.000 |
-42.412 |
0.000 |
z |
0.000 |
0.000 |
-38.307 |
|
Traceless |
| x | y | z |
x |
0.585 |
0.000 |
0.000 |
y |
0.000 |
-3.371 |
0.000 |
z |
0.000 |
0.000 |
2.787 |
|
Polar |
3z2-r2 | 5.573 |
x2-y2 | 2.637 |
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 |
6.766 |
0.000 |
0.000 |
y |
0.000 |
9.503 |
0.000 |
z |
0.000 |
0.000 |
7.697 |
<r2> (average value of r
2) Å
2
<r2> |
146.474 |
(<r2>)1/2 |
12.103 |