Vibrational Frequencies calculated at B2PLYP/6-311G*
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 |
2321 |
2321 |
68.64 |
|
|
|
2 |
A1 |
979 |
979 |
148.48 |
|
|
|
3 |
A1 |
521 |
521 |
52.88 |
|
|
|
4 |
A1 |
193 |
193 |
4.39 |
|
|
|
5 |
A2 |
739 |
739 |
0.00 |
|
|
|
6 |
B1 |
2336 |
2336 |
91.15 |
|
|
|
7 |
B1 |
610 |
610 |
49.42 |
|
|
|
8 |
B2 |
911 |
911 |
322.01 |
|
|
|
9 |
B2 |
580 |
580 |
152.46 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4595.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4595.4 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/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.681 |
|
|
|
2 |
H |
-0.053 |
|
|
|
3 |
H |
-0.053 |
|
|
|
4 |
Cl |
-0.288 |
|
|
|
5 |
Cl |
-0.288 |
|
|
|
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 |
1.743 |
1.743 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.965 |
0.000 |
0.000 |
y |
0.000 |
-43.731 |
0.000 |
z |
0.000 |
0.000 |
-38.798 |
|
Traceless |
| x | y | z |
x |
1.299 |
0.000 |
0.000 |
y |
0.000 |
-4.349 |
0.000 |
z |
0.000 |
0.000 |
3.050 |
|
Polar |
3z2-r2 | 6.100 |
x2-y2 | 3.765 |
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 |
4.865 |
0.000 |
0.000 |
y |
0.000 |
7.437 |
0.000 |
z |
0.000 |
0.000 |
5.783 |
<r2> (average value of r
2) Å
2
<r2> |
143.827 |
(<r2>)1/2 |
11.993 |