Vibrational Frequencies calculated at B3LYP/6-31G*
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' |
1590 |
1527 |
185.94 |
9.19 |
0.57 |
0.73 |
2 |
A' |
308 |
295 |
1.08 |
10.00 |
0.53 |
0.69 |
3 |
A' |
99 |
96 |
1.47 |
0.22 |
0.61 |
0.76 |
Unscaled Zero Point Vibrational Energy (zpe) 998.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 958.7 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 B3LYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
-0.066 |
|
|
|
2 |
O |
0.021 |
|
|
|
3 |
O |
0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.019 |
-1.049 |
0.000 |
1.049 |
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> |
103.062 |
(<r2>)1/2 |
10.152 |