Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
| 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 |
1628 |
1555 |
0.00 |
95.04 |
0.29 |
0.45 |
| 2 |
Ag |
281 |
268 |
0.00 |
11.21 |
0.13 |
0.22 |
| 3 |
Ag |
150 |
143 |
0.00 |
1.91 |
0.63 |
0.78 |
| 4 |
Au |
76 |
73 |
0.00 |
0.00 |
0.00 |
0.00 |
| 5 |
B1u |
663 |
633 |
32.50 |
0.00 |
0.00 |
0.00 |
| 6 |
B1u |
200 |
191 |
0.25 |
0.00 |
0.00 |
0.00 |
| 7 |
B2g |
1032 |
986 |
0.00 |
0.06 |
0.75 |
0.86 |
| 8 |
B2u |
793 |
757 |
126.03 |
0.00 |
0.00 |
0.00 |
| 9 |
B2u |
120 |
115 |
0.19 |
0.00 |
0.00 |
0.00 |
| 10 |
B3g |
936 |
893 |
0.00 |
0.23 |
0.75 |
0.86 |
| 11 |
B3g |
227 |
216 |
0.00 |
2.37 |
0.75 |
0.86 |
| 12 |
B3u |
351 |
335 |
2.00 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 3228.5 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3082.6 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 HSEh1PBE/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.061 |
|
|
|
| 2 |
C |
-0.061 |
|
|
|
| 3 |
Br |
0.031 |
|
|
|
| 4 |
Br |
0.031 |
|
|
|
| 5 |
Br |
0.031 |
|
|
|
| 6 |
Br |
0.031 |
|
|
|
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 |
-85.471 |
0.000 |
0.000 |
| y |
0.000 |
-78.859 |
0.000 |
| z |
0.000 |
0.000 |
-82.353 |
|
| Traceless |
| | x | y | z |
| x |
-4.865 |
0.000 |
0.000 |
| y |
0.000 |
5.053 |
0.000 |
| z |
0.000 |
0.000 |
-0.188 |
|
| Polar |
| 3z2-r2 | -0.377 |
| x2-y2 | -6.612 |
| 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 |
9.199 |
0.000 |
0.000 |
| y |
0.000 |
17.451 |
0.000 |
| z |
0.000 |
0.000 |
18.246 |
<r2> (average value of r
2) Å
2
| <r2> |
793.922 |
| (<r2>)1/2 |
28.177 |