Vibrational Frequencies calculated at TPSSh/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 |
326 |
314 |
1.54 |
18.33 |
0.03 |
0.06 |
2 |
A1 |
242 |
233 |
0.87 |
2.72 |
0.37 |
0.54 |
3 |
E |
745 |
717 |
170.06 |
1.16 |
0.75 |
0.86 |
3 |
E |
745 |
717 |
170.05 |
1.16 |
0.75 |
0.86 |
4 |
E |
157 |
151 |
0.02 |
4.15 |
0.75 |
0.86 |
4 |
E |
157 |
151 |
0.02 |
4.15 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1185.6 cm
-1
Scaled (by 0.9632) Zero Point Vibrational Energy (zpe) 1142.0 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 TPSSh/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.366 |
|
|
|
2 |
Br |
0.122 |
|
|
|
3 |
Br |
0.122 |
|
|
|
4 |
Br |
0.122 |
|
|
|
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 |
-0.343 |
0.343 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.976 |
0.000 |
0.000 |
y |
0.000 |
10.976 |
0.000 |
z |
0.000 |
0.000 |
4.563 |
<r2> (average value of r
2) Å
2
<r2> |
400.489 |
(<r2>)1/2 |
20.012 |