Vibrational Frequencies calculated at PBEPBE/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 |
Ag |
1546 |
1523 |
0.00 |
45.39 |
0.28 |
0.44 |
2 |
Ag |
265 |
261 |
0.00 |
12.41 |
0.13 |
0.24 |
3 |
Ag |
146 |
144 |
0.00 |
2.62 |
0.65 |
0.79 |
4 |
Au |
57 |
57 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
621 |
612 |
36.42 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
188 |
186 |
0.14 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
467 |
460 |
0.00 |
1.07 |
0.75 |
0.86 |
8 |
B2u |
743 |
732 |
146.77 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
118 |
117 |
0.19 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
850 |
838 |
0.00 |
0.42 |
0.75 |
0.86 |
11 |
B3g |
210 |
207 |
0.00 |
2.46 |
0.75 |
0.86 |
12 |
B3u |
240 |
237 |
2.34 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2725.2 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 2686.3 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 PBEPBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.015 |
|
|
|
2 |
C |
-0.015 |
|
|
|
3 |
Br |
0.007 |
|
|
|
4 |
Br |
0.007 |
|
|
|
5 |
Br |
0.007 |
|
|
|
6 |
Br |
0.007 |
|
|
|
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 |
-83.977 |
0.000 |
0.000 |
y |
0.000 |
-77.117 |
0.000 |
z |
0.000 |
0.000 |
-80.376 |
|
Traceless |
| x | y | z |
x |
-5.230 |
0.000 |
0.000 |
y |
0.000 |
5.059 |
0.000 |
z |
0.000 |
0.000 |
0.171 |
|
Polar |
3z2-r2 | 0.342 |
x2-y2 | -6.859 |
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 |
7.092 |
0.000 |
0.000 |
y |
0.000 |
16.726 |
0.000 |
z |
0.000 |
0.000 |
17.091 |
<r2> (average value of r
2) Å
2
<r2> |
809.893 |
(<r2>)1/2 |
28.459 |