Vibrational Frequencies calculated at PBEPBE/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 |
666 |
659 |
195.98 |
|
|
|
2 |
A1 |
369 |
365 |
0.11 |
|
|
|
3 |
A1 |
235 |
232 |
1.27 |
|
|
|
4 |
A1 |
148 |
146 |
0.04 |
|
|
|
5 |
A2 |
171 |
169 |
0.00 |
|
|
|
6 |
B1 |
616 |
610 |
183.38 |
|
|
|
7 |
B1 |
222 |
220 |
1.74 |
|
|
|
8 |
B2 |
698 |
691 |
200.22 |
|
|
|
9 |
B2 |
258 |
255 |
0.57 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1690.4 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 1672.8 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.501 |
|
|
|
2 |
Cl |
0.113 |
|
|
|
3 |
Cl |
0.113 |
|
|
|
4 |
Br |
0.137 |
|
|
|
5 |
Br |
0.137 |
|
|
|
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 |
-65.639 |
0.000 |
0.000 |
y |
0.000 |
-67.239 |
0.000 |
z |
0.000 |
0.000 |
-66.615 |
|
Traceless |
| x | y | z |
x |
1.288 |
0.000 |
0.000 |
y |
0.000 |
-1.112 |
0.000 |
z |
0.000 |
0.000 |
-0.176 |
|
Polar |
3z2-r2 | -0.352 |
x2-y2 | 1.600 |
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 |
10.685 |
0.000 |
0.000 |
y |
0.000 |
9.109 |
0.000 |
z |
0.000 |
0.000 |
9.816 |
<r2> (average value of r
2) Å
2
<r2> |
403.951 |
(<r2>)1/2 |
20.099 |