Vibrational Frequencies calculated at HF/6-311G**
| 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 |
1757 |
1597 |
0.00 |
112.61 |
0.42 |
0.59 |
| 2 |
Ag |
287 |
260 |
0.00 |
14.17 |
0.16 |
0.28 |
| 3 |
Ag |
161 |
146 |
0.00 |
2.98 |
0.61 |
0.76 |
| 4 |
Au |
62 |
56 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
688 |
625 |
29.64 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
207 |
188 |
0.17 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
573 |
521 |
0.00 |
2.98 |
0.75 |
0.86 |
| 8 |
B2u |
829 |
753 |
92.70 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
131 |
119 |
0.21 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
986 |
895 |
0.00 |
14.04 |
0.75 |
0.86 |
| 11 |
B3g |
230 |
209 |
0.00 |
4.54 |
0.75 |
0.86 |
| 12 |
B3u |
281 |
256 |
1.81 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3095.6 cm
-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 2812.4 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 HF/6-311G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.199 |
|
|
|
| 2 |
C |
-0.199 |
|
|
|
| 3 |
Br |
0.099 |
|
|
|
| 4 |
Br |
0.099 |
|
|
|
| 5 |
Br |
0.099 |
|
|
|
| 6 |
Br |
0.099 |
|
|
|
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 |
-86.330 |
0.000 |
0.000 |
| y |
0.000 |
-80.072 |
0.000 |
| z |
0.000 |
0.000 |
-83.228 |
|
| Traceless |
| | x | y | z |
| x |
-4.679 |
0.000 |
0.000 |
| y |
0.000 |
4.706 |
0.000 |
| z |
0.000 |
0.000 |
-0.027 |
|
| Polar |
| 3z2-r2 | -0.054 |
| x2-y2 | -6.257 |
| 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 |
5.832 |
0.000 |
0.000 |
| y |
0.000 |
15.162 |
0.000 |
| z |
0.000 |
0.000 |
15.872 |
<r2> (average value of r
2) Å
2
| <r2> |
806.222 |
| (<r2>)1/2 |
28.394 |