Vibrational Frequencies calculated at B3LYPultrafine/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' |
2003 |
1938 |
291.42 |
221.58 |
0.35 |
0.52 |
2 |
A' |
803 |
777 |
44.62 |
7.56 |
0.22 |
0.36 |
3 |
A' |
497 |
481 |
100.44 |
17.98 |
0.28 |
0.44 |
Unscaled Zero Point Vibrational Energy (zpe) 1651.9 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 1598.2 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 B3LYPultrafine/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.436 |
|
|
|
2 |
Cl |
-0.282 |
|
|
|
3 |
H |
-0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.216 |
1.182 |
0.000 |
1.202 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.693 |
-0.853 |
0.000 |
y |
-0.853 |
-26.865 |
0.000 |
z |
0.000 |
0.000 |
-24.500 |
|
Traceless |
| x | y | z |
x |
-3.011 |
-0.853 |
0.000 |
y |
-0.853 |
-0.269 |
0.000 |
z |
0.000 |
0.000 |
3.280 |
|
Polar |
3z2-r2 | 6.559 |
x2-y2 | -1.828 |
xy | -0.853 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.651 |
-0.108 |
0.000 |
y |
-0.108 |
8.731 |
0.000 |
z |
0.000 |
0.000 |
5.742 |
<r2> (average value of r
2) Å
2
<r2> |
54.580 |
(<r2>)1/2 |
7.388 |