Vibrational Frequencies calculated at B3LYP/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1658 |
1599 |
0.00 |
20.89 |
0.17 |
0.29 |
2 |
Ag |
259 |
250 |
0.00 |
14.01 |
0.19 |
0.33 |
3 |
Ag |
149 |
143 |
0.00 |
4.69 |
0.69 |
0.82 |
4 |
Au |
58 |
56 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
628 |
606 |
32.04 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
190 |
183 |
0.09 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
586 |
565 |
0.00 |
3.44 |
0.75 |
0.86 |
8 |
B2u |
763 |
736 |
128.60 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
123 |
119 |
0.28 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
898 |
866 |
0.00 |
12.91 |
0.75 |
0.86 |
11 |
B3g |
221 |
213 |
0.00 |
4.14 |
0.75 |
0.86 |
12 |
B3u |
268 |
258 |
4.74 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2899.6 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 2797.8 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 B3LYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.516 |
|
|
|
2 |
C |
-0.516 |
|
|
|
3 |
Br |
0.258 |
|
|
|
4 |
Br |
0.258 |
|
|
|
5 |
Br |
0.258 |
|
|
|
6 |
Br |
0.258 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-84.617 |
0.000 |
0.000 |
y |
0.000 |
-77.982 |
0.000 |
z |
0.000 |
0.000 |
-80.465 |
|
Traceless |
| x | y | z |
x |
-5.393 |
0.000 |
0.000 |
y |
0.000 |
4.559 |
0.000 |
z |
0.000 |
0.000 |
0.835 |
|
Polar |
3z2-r2 | 1.669 |
x2-y2 | -6.635 |
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 |
2.796 |
0.000 |
0.000 |
y |
0.000 |
14.470 |
0.000 |
z |
0.000 |
0.000 |
13.400 |
<r2> (average value of r
2) Å
2
<r2> |
829.323 |
(<r2>)1/2 |
28.798 |