Vibrational Frequencies calculated at HSEh1PBE/3-21G
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
717 |
691 |
2.53 |
598.70 |
0.32 |
0.48 |
| 2 |
A1 |
293 |
282 |
16.73 |
6.02 |
0.75 |
0.86 |
| 3 |
B2 |
757 |
729 |
16.31 |
48.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 883.1 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 850.7 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/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
1.004 |
|
|
|
| 2 |
O |
-0.502 |
|
|
|
| 3 |
O |
-0.502 |
|
|
|
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 |
2.982 |
2.982 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.586 |
0.000 |
0.000 |
| y |
0.000 |
-33.577 |
0.000 |
| z |
0.000 |
0.000 |
-27.931 |
|
| Traceless |
| | x | y | z |
| x |
4.168 |
0.000 |
0.000 |
| y |
0.000 |
-6.319 |
0.000 |
| z |
0.000 |
0.000 |
2.150 |
|
| Polar |
| 3z2-r2 | 4.300 |
| x2-y2 | 6.991 |
| 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 |
0.977 |
0.000 |
0.000 |
| y |
0.000 |
8.218 |
0.000 |
| z |
0.000 |
0.000 |
2.134 |
<r2> (average value of r
2) Å
2
| <r2> |
62.740 |
| (<r2>)1/2 |
7.921 |