Vibrational Frequencies calculated at PBE1PBE/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 |
753 |
723 |
157.18 |
|
|
|
2 |
A1 |
339 |
325 |
0.03 |
|
|
|
3 |
A1 |
215 |
207 |
0.22 |
|
|
|
4 |
E |
680 |
653 |
138.16 |
|
|
|
4 |
E |
680 |
653 |
138.09 |
|
|
|
5 |
E |
222 |
213 |
0.32 |
|
|
|
5 |
E |
222 |
213 |
0.32 |
|
|
|
6 |
E |
144 |
138 |
0.01 |
|
|
|
6 |
E |
144 |
138 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1699.0 cm
-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 1630.0 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 PBE1PBE/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.525 |
|
|
|
2 |
Cl |
0.109 |
|
|
|
3 |
Br |
0.139 |
|
|
|
4 |
Br |
0.139 |
|
|
|
5 |
Br |
0.139 |
|
|
|
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 |
-0.195 |
0.195 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-71.172 |
0.000 |
0.000 |
y |
0.000 |
-71.172 |
0.000 |
z |
0.000 |
0.000 |
-72.540 |
|
Traceless |
| x | y | z |
x |
0.684 |
0.000 |
0.000 |
y |
0.000 |
0.684 |
0.000 |
z |
0.000 |
0.000 |
-1.368 |
|
Polar |
3z2-r2 | -2.736 |
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 |
10.590 |
0.000 |
0.000 |
y |
0.000 |
10.590 |
0.000 |
z |
0.000 |
0.000 |
9.452 |
<r2> (average value of r
2) Å
2
<r2> |
482.962 |
(<r2>)1/2 |
21.976 |