Vibrational Frequencies calculated at wB97X-D/SDD
| 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 |
1636 |
1636 |
0.00 |
43.80 |
0.30 |
0.46 |
| 2 |
Ag |
264 |
264 |
0.00 |
15.68 |
0.22 |
0.37 |
| 3 |
Ag |
150 |
150 |
0.00 |
5.42 |
0.63 |
0.77 |
| 4 |
Au |
61 |
61 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
621 |
621 |
30.99 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
198 |
198 |
0.33 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
539 |
539 |
0.00 |
1.93 |
0.75 |
0.86 |
| 8 |
B2u |
770 |
770 |
134.29 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
121 |
121 |
0.18 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
893 |
893 |
0.00 |
13.87 |
0.75 |
0.86 |
| 11 |
B3g |
212 |
212 |
0.00 |
5.39 |
0.75 |
0.86 |
| 12 |
B3u |
279 |
279 |
5.61 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2871.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2871.5 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 wB97X-D/SDD
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.363 |
|
|
|
| 2 |
C |
-0.363 |
|
|
|
| 3 |
Br |
0.181 |
|
|
|
| 4 |
Br |
0.181 |
|
|
|
| 5 |
Br |
0.181 |
|
|
|
| 6 |
Br |
0.181 |
|
|
|
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 |
-72.520 |
0.000 |
0.000 |
| y |
0.000 |
-66.184 |
0.000 |
| z |
0.000 |
0.000 |
-69.411 |
|
| Traceless |
| | x | y | z |
| x |
-4.723 |
0.000 |
0.000 |
| y |
0.000 |
4.782 |
0.000 |
| z |
0.000 |
0.000 |
-0.059 |
|
| Polar |
| 3z2-r2 | -0.118 |
| x2-y2 | -6.336 |
| 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 |
3.675 |
0.000 |
0.000 |
| y |
0.000 |
16.081 |
0.000 |
| z |
0.000 |
0.000 |
14.445 |
<r2> (average value of r
2) Å
2
| <r2> |
204.827 |
| (<r2>)1/2 |
14.312 |