Vibrational Frequencies calculated at PBE1PBE/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 |
841 |
808 |
0.84 |
91.50 |
0.26 |
0.42 |
| 2 |
A1 |
307 |
295 |
16.80 |
4.04 |
0.75 |
0.85 |
| 3 |
B2 |
897 |
861 |
1.69 |
21.18 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1022.4 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 981.9 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 PBE1PBE/3-21G
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
0.781 |
|
|
|
| 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 |
2.604 |
2.604 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-26.404 |
0.000 |
0.000 |
| y |
0.000 |
-32.300 |
0.000 |
| z |
0.000 |
0.000 |
-27.278 |
|
| Traceless |
| | x | y | z |
| x |
3.385 |
0.000 |
0.000 |
| y |
0.000 |
-5.459 |
0.000 |
| z |
0.000 |
0.000 |
2.074 |
|
| Polar |
| 3z2-r2 | 4.149 |
| x2-y2 | 5.896 |
| 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 |
1.646 |
0.000 |
0.000 |
| y |
0.000 |
5.929 |
0.000 |
| z |
0.000 |
0.000 |
2.497 |
<r2> (average value of r
2) Å
2
| <r2> |
59.264 |
| (<r2>)1/2 |
7.698 |