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 |
3185 |
3074 |
3.06 |
|
|
|
2 |
A1 |
544 |
525 |
0.75 |
|
|
|
3 |
A1 |
228 |
220 |
0.01 |
|
|
|
4 |
E |
1170 |
1129 |
28.11 |
|
|
|
4 |
E |
1170 |
1129 |
28.08 |
|
|
|
5 |
E |
656 |
633 |
97.14 |
|
|
|
5 |
E |
656 |
633 |
97.06 |
|
|
|
6 |
E |
156 |
150 |
0.00 |
|
|
|
6 |
E |
156 |
150 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3960.2 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 3821.6 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 |
-0.489 |
|
|
|
2 |
H |
0.214 |
|
|
|
3 |
Br |
0.091 |
|
|
|
4 |
Br |
0.091 |
|
|
|
5 |
Br |
0.091 |
|
|
|
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 |
0.865 |
0.865 |
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> |
395.581 |
(<r2>)1/2 |
19.889 |