Vibrational Frequencies calculated at B3LYP/6-31G(2df,p)
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
1612 |
1555 |
156.70 |
15.95 |
0.67 |
0.80 |
| 2 |
A' |
273 |
263 |
0.10 |
7.23 |
0.54 |
0.71 |
| 3 |
A' |
82 |
79 |
0.10 |
0.07 |
0.23 |
0.37 |
Unscaled Zero Point Vibrational Energy (zpe) 983.3 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 948.9 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 B3LYP/6-31G(2df,p)
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
Br |
-0.077 |
|
|
|
| 2 |
O |
0.041 |
|
|
|
| 3 |
O |
0.036 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
| |
x |
y |
z |
Total |
| |
0.030 |
-1.189 |
0.000 |
1.189 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
0.000 |
0.000 |
0.000 |
| y |
0.000 |
0.000 |
0.000 |
| z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
| <r2> |
107.160 |
| (<r2>)1/2 |
10.352 |