Vibrational Frequencies calculated at B3LYPultrafine/daug-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 |
A' |
1989 |
1989 |
287.95 |
230.60 |
0.35 |
0.51 |
2 |
A' |
792 |
792 |
39.40 |
8.04 |
0.27 |
0.43 |
3 |
A' |
487 |
487 |
100.11 |
19.79 |
0.26 |
0.42 |
Unscaled Zero Point Vibrational Energy (zpe) 1633.7 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1633.7 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/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.051 |
|
|
|
2 |
Cl |
-0.262 |
|
|
|
3 |
H |
0.211 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.211 |
1.358 |
0.000 |
1.374 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.842 |
-0.817 |
0.000 |
y |
-0.817 |
-26.756 |
0.000 |
z |
0.000 |
0.000 |
-24.586 |
|
Traceless |
| x | y | z |
x |
-3.171 |
-0.817 |
0.000 |
y |
-0.817 |
-0.041 |
0.000 |
z |
0.000 |
0.000 |
3.213 |
|
Polar |
3z2-r2 | 6.425 |
x2-y2 | -2.087 |
xy | -0.817 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.753 |
-0.135 |
0.000 |
y |
-0.135 |
8.872 |
0.000 |
z |
0.000 |
0.000 |
5.765 |
<r2> (average value of r
2) Å
2
<r2> |
55.570 |
(<r2>)1/2 |
7.455 |