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 |
A' |
2045 |
1965 |
288.59 |
220.89 |
0.35 |
0.52 |
2 |
A' |
816 |
784 |
48.01 |
6.71 |
0.21 |
0.34 |
3 |
A' |
510 |
490 |
103.71 |
18.53 |
0.28 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 1685.1 cm
-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 1619.4 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.404 |
|
|
|
2 |
Cl |
-0.268 |
|
|
|
3 |
H |
-0.137 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.258 |
1.148 |
0.000 |
1.176 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.738 |
-0.941 |
-0.006 |
y |
-0.941 |
-26.962 |
-0.019 |
z |
-0.006 |
-0.019 |
-24.556 |
|
Traceless |
| x | y | z |
x |
-2.979 |
-0.941 |
-0.006 |
y |
-0.941 |
-0.315 |
-0.019 |
z |
-0.006 |
-0.019 |
3.294 |
|
Polar |
3z2-r2 | 6.589 |
x2-y2 | -1.776 |
xy | -0.941 |
xz | -0.006 |
yz | -0.019 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.533 |
-0.116 |
0.003 |
y |
-0.116 |
8.614 |
0.003 |
z |
0.003 |
0.003 |
5.735 |
<r2> (average value of r
2) Å
2
<r2> |
54.312 |
(<r2>)1/2 |
7.370 |