Vibrational Frequencies calculated at PBEPBE/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 |
Ag |
1535 |
1519 |
0.00 |
56.52 |
0.28 |
0.44 |
2 |
Ag |
276 |
273 |
0.00 |
12.12 |
0.10 |
0.18 |
3 |
Ag |
145 |
144 |
0.00 |
2.25 |
0.58 |
0.73 |
4 |
Au |
58 |
58 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
638 |
632 |
31.05 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
190 |
188 |
0.06 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
477 |
472 |
0.00 |
0.47 |
0.75 |
0.86 |
8 |
B2u |
784 |
776 |
122.55 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
117 |
116 |
0.17 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
884 |
875 |
0.00 |
0.02 |
0.75 |
0.86 |
11 |
B3g |
215 |
213 |
0.00 |
1.94 |
0.75 |
0.86 |
12 |
B3u |
247 |
245 |
1.49 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2783.2 cm
-1
Scaled (by 0.9897) Zero Point Vibrational Energy (zpe) 2754.5 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(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.259 |
|
|
|
2 |
C |
-0.259 |
|
|
|
3 |
Br |
0.130 |
|
|
|
4 |
Br |
0.130 |
|
|
|
5 |
Br |
0.130 |
|
|
|
6 |
Br |
0.130 |
|
|
|
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 |
-83.316 |
0.000 |
0.000 |
y |
0.000 |
-77.926 |
0.000 |
z |
0.000 |
0.000 |
-80.846 |
|
Traceless |
| x | y | z |
x |
-3.930 |
0.000 |
0.000 |
y |
0.000 |
4.155 |
0.000 |
z |
0.000 |
0.000 |
-0.226 |
|
Polar |
3z2-r2 | -0.451 |
x2-y2 | -5.390 |
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 |
9.169 |
0.000 |
0.000 |
y |
0.000 |
18.118 |
0.000 |
z |
0.000 |
0.000 |
18.813 |
<r2> (average value of r
2) Å
2
<r2> |
792.507 |
(<r2>)1/2 |
28.152 |