Vibrational Frequencies calculated at HSEh1PBE/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
240 |
240 |
0.00 |
4.56 |
0.11 |
0.19 |
2 |
Σu |
1001 |
1001 |
401.63 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
207 |
207 |
24.81 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
207 |
207 |
24.81 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 827.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 827.3 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Be |
0.229 |
|
|
|
2 |
Br |
-0.115 |
|
|
|
3 |
Br |
-0.115 |
|
|
|
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 |
-41.640 |
0.000 |
0.000 |
y |
0.000 |
-41.640 |
0.000 |
z |
0.000 |
0.000 |
-44.299 |
|
Traceless |
| x | y | z |
x |
1.330 |
0.000 |
0.000 |
y |
0.000 |
1.330 |
0.000 |
z |
0.000 |
0.000 |
-2.659 |
|
Polar |
3z2-r2 | -5.318 |
x2-y2 | 0.000 |
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 |
6.099 |
0.000 |
0.000 |
y |
0.000 |
6.099 |
0.000 |
z |
0.000 |
0.000 |
10.847 |
<r2> (average value of r
2) Å
2
<r2> |
293.859 |
(<r2>)1/2 |
17.142 |