Vibrational Frequencies calculated at BLYP/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 |
1522 |
1510 |
0.00 |
37.79 |
0.31 |
0.48 |
| 2 |
Ag |
252 |
250 |
0.00 |
14.14 |
0.13 |
0.24 |
| 3 |
Ag |
143 |
142 |
0.00 |
2.80 |
0.64 |
0.78 |
| 4 |
Au |
55 |
55 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
593 |
588 |
38.59 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
183 |
182 |
0.14 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
451 |
448 |
0.00 |
1.23 |
0.75 |
0.86 |
| 8 |
B2u |
695 |
690 |
147.56 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
117 |
116 |
0.19 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
811 |
804 |
0.00 |
2.17 |
0.75 |
0.86 |
| 11 |
B3g |
202 |
201 |
0.00 |
2.96 |
0.75 |
0.86 |
| 12 |
B3u |
234 |
232 |
1.82 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2628.6 cm
-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 2608.4 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 BLYP/6-31G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
0.020 |
|
|
|
| 2 |
C |
0.020 |
|
|
|
| 3 |
Br |
-0.010 |
|
|
|
| 4 |
Br |
-0.010 |
|
|
|
| 5 |
Br |
-0.010 |
|
|
|
| 6 |
Br |
-0.010 |
|
|
|
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 |
-84.061 |
0.000 |
0.000 |
| y |
0.000 |
-77.531 |
0.000 |
| z |
0.000 |
0.000 |
-80.715 |
|
| Traceless |
| | x | y | z |
| x |
-4.937 |
0.000 |
0.000 |
| y |
0.000 |
4.856 |
0.000 |
| z |
0.000 |
0.000 |
0.081 |
|
| Polar |
| 3z2-r2 | 0.162 |
| x2-y2 | -6.529 |
| 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 |
7.066 |
0.000 |
0.000 |
| y |
0.000 |
17.022 |
0.000 |
| z |
0.000 |
0.000 |
17.258 |
<r2> (average value of r
2) Å
2
| <r2> |
827.618 |
| (<r2>)1/2 |
28.768 |