Vibrational Frequencies calculated at B3PW91/6-311G*
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 |
2349 |
2262 |
0.72 |
|
|
|
2 |
A1 |
656 |
632 |
3.88 |
|
|
|
3 |
A1 |
371 |
357 |
0.08 |
|
|
|
4 |
E |
939 |
904 |
70.20 |
|
|
|
4 |
E |
939 |
904 |
70.18 |
|
|
|
5 |
E |
731 |
703 |
157.57 |
|
|
|
5 |
E |
731 |
703 |
157.57 |
|
|
|
6 |
E |
266 |
256 |
0.01 |
|
|
|
6 |
E |
266 |
256 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3623.8 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 3488.6 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 B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.481 |
|
|
|
2 |
H |
0.355 |
|
|
|
3 |
Cl |
0.042 |
|
|
|
4 |
Cl |
0.042 |
|
|
|
5 |
Cl |
0.042 |
|
|
|
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 |
1.228 |
1.228 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-44.935 |
0.000 |
0.000 |
y |
0.000 |
-44.935 |
0.000 |
z |
0.000 |
0.000 |
-42.616 |
|
Traceless |
| x | y | z |
x |
-1.160 |
0.000 |
0.000 |
y |
0.000 |
-1.160 |
0.000 |
z |
0.000 |
0.000 |
2.319 |
|
Polar |
3z2-r2 | 4.639 |
x2-y2 | 0.000 |
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 |
7.145 |
0.000 |
0.000 |
y |
0.000 |
7.145 |
0.000 |
z |
0.000 |
0.000 |
3.763 |
<r2> (average value of r
2) Å
2
<r2> |
177.645 |
(<r2>)1/2 |
13.328 |