Vibrational Frequencies calculated at PBE1PBE/6-31G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3323 |
3176 |
0.71 |
105.14 |
0.27 |
0.43 |
2 |
A' |
589 |
563 |
10.83 |
8.65 |
0.34 |
0.50 |
3 |
A' |
269 |
257 |
75.22 |
5.50 |
0.10 |
0.18 |
4 |
A' |
185 |
177 |
0.35 |
6.38 |
0.61 |
0.76 |
5 |
A" |
1202 |
1149 |
61.62 |
4.27 |
0.75 |
0.86 |
6 |
A" |
761 |
728 |
130.08 |
2.42 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3164.2 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 3024.7 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.633 |
|
|
|
2 |
H |
0.268 |
|
|
|
3 |
Br |
0.182 |
|
|
|
4 |
Br |
0.182 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.472 |
0.844 |
0.000 |
0.967 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.523 |
-0.814 |
0.000 |
y |
-0.814 |
-40.241 |
0.000 |
z |
0.000 |
0.000 |
-41.930 |
|
Traceless |
| x | y | z |
x |
-2.438 |
-0.814 |
0.000 |
y |
-0.814 |
2.486 |
0.000 |
z |
0.000 |
0.000 |
-0.048 |
|
Polar |
3z2-r2 | -0.096 |
x2-y2 | -3.283 |
xy | -0.814 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.757 |
-0.151 |
0.000 |
y |
-0.151 |
3.677 |
0.000 |
z |
0.000 |
0.000 |
8.704 |
<r2> (average value of r
2) Å
2
<r2> |
221.525 |
(<r2>)1/2 |
14.884 |