Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
| 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 |
757 |
752 |
2.07 |
27.94 |
0.22 |
0.36 |
| 2 |
A1 |
287 |
285 |
14.22 |
5.66 |
0.72 |
0.84 |
| 3 |
B2 |
800 |
795 |
29.42 |
10.45 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 921.7 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 916.3 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 PBEPBE/cc-pVDZ
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
0.783 |
|
|
|
| 2 |
O |
-0.391 |
|
|
|
| 3 |
O |
-0.391 |
|
|
|
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 |
2.487 |
2.487 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.925 |
0.000 |
0.000 |
| y |
0.000 |
-32.633 |
0.000 |
| z |
0.000 |
0.000 |
-27.527 |
|
| Traceless |
| | x | y | z |
| x |
3.155 |
0.000 |
0.000 |
| y |
0.000 |
-5.408 |
0.000 |
| z |
0.000 |
0.000 |
2.252 |
|
| Polar |
| 3z2-r2 | 4.505 |
| x2-y2 | 5.709 |
| 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 |
1.777 |
0.000 |
0.000 |
| y |
0.000 |
6.029 |
0.000 |
| z |
0.000 |
0.000 |
2.757 |
<r2> (average value of r
2) Å
2
| <r2> |
60.543 |
| (<r2>)1/2 |
7.781 |