Vibrational Frequencies calculated at HSEh1PBE/6-311+G(3df,2p)
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 |
1601 |
1601 |
0.00 |
81.15 |
0.29 |
0.45 |
2 |
Ag |
278 |
278 |
0.00 |
12.17 |
0.10 |
0.18 |
3 |
Ag |
147 |
147 |
0.00 |
1.89 |
0.53 |
0.69 |
4 |
Au |
58 |
58 |
0.00 |
0.00 |
0.00 |
0.00 |
5 |
B1u |
656 |
656 |
29.60 |
0.00 |
0.00 |
0.00 |
6 |
B1u |
192 |
192 |
0.11 |
0.00 |
0.00 |
0.00 |
7 |
B2g |
505 |
505 |
0.00 |
0.39 |
0.75 |
0.86 |
8 |
B2u |
789 |
789 |
113.16 |
0.00 |
0.00 |
0.00 |
9 |
B2u |
118 |
118 |
0.14 |
0.00 |
0.00 |
0.00 |
10 |
B3g |
898 |
898 |
0.00 |
1.59 |
0.75 |
0.86 |
11 |
B3g |
218 |
218 |
0.00 |
1.94 |
0.75 |
0.86 |
12 |
B3u |
253 |
253 |
1.50 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 2856.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2856.3 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/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.067 |
|
|
|
2 |
C |
0.067 |
|
|
|
3 |
Br |
-0.033 |
|
|
|
4 |
Br |
-0.033 |
|
|
|
5 |
Br |
-0.033 |
|
|
|
6 |
Br |
-0.033 |
|
|
|
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 |
-84.945 |
0.000 |
0.000 |
y |
0.000 |
-79.060 |
0.000 |
z |
0.000 |
0.000 |
-82.059 |
|
Traceless |
| x | y | z |
x |
-4.385 |
0.000 |
0.000 |
y |
0.000 |
4.442 |
0.000 |
z |
0.000 |
0.000 |
-0.057 |
|
Polar |
3z2-r2 | -0.114 |
x2-y2 | -5.885 |
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 |
10.700 |
0.000 |
0.000 |
y |
0.000 |
19.057 |
0.000 |
z |
0.000 |
0.000 |
19.905 |
<r2> (average value of r
2) Å
2
<r2> |
798.732 |
(<r2>)1/2 |
28.262 |