Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
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 |
306 |
295 |
0.37 |
15.46 |
0.06 |
0.11 |
2 |
A1 |
229 |
221 |
0.99 |
0.06 |
0.22 |
0.36 |
3 |
E |
794 |
767 |
119.90 |
0.55 |
0.75 |
0.86 |
3 |
E |
794 |
767 |
119.90 |
0.55 |
0.75 |
0.86 |
4 |
E |
163 |
158 |
0.01 |
2.18 |
0.75 |
0.86 |
4 |
E |
163 |
158 |
0.01 |
2.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1224.9 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 1182.1 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 B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.386 |
|
|
|
2 |
Br |
0.129 |
|
|
|
3 |
Br |
0.129 |
|
|
|
4 |
Br |
0.129 |
|
|
|
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 |
-0.173 |
0.173 |
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 |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
391.553 |
(<r2>)1/2 |
19.788 |