Vibrational Frequencies calculated at PBE1PBE/TZVP
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 |
315 |
302 |
0.83 |
14.39 |
0.06 |
0.11 |
2 |
A1 |
233 |
224 |
1.47 |
0.53 |
0.74 |
0.85 |
3 |
E |
788 |
756 |
149.18 |
0.94 |
0.75 |
0.86 |
3 |
E |
788 |
756 |
149.19 |
0.94 |
0.75 |
0.86 |
4 |
E |
162 |
155 |
0.00 |
3.62 |
0.75 |
0.86 |
4 |
E |
162 |
155 |
0.00 |
3.62 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1223.2 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 1173.8 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 PBE1PBE/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.095 |
|
|
|
2 |
Br |
0.032 |
|
|
|
3 |
Br |
0.032 |
|
|
|
4 |
Br |
0.032 |
|
|
|
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 |
-0.261 |
0.261 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.692 |
0.000 |
0.000 |
y |
0.000 |
-57.692 |
0.000 |
z |
0.000 |
0.000 |
-61.042 |
|
Traceless |
| x | y | z |
x |
1.675 |
0.000 |
0.000 |
y |
0.000 |
1.675 |
0.000 |
z |
0.000 |
0.000 |
-3.349 |
|
Polar |
3z2-r2 | -6.699 |
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 |
11.178 |
0.000 |
0.000 |
y |
0.000 |
11.178 |
0.000 |
z |
0.000 |
0.000 |
5.331 |
<r2> (average value of r
2) Å
2
<r2> |
395.573 |
(<r2>)1/2 |
19.889 |