Vibrational Frequencies calculated at B3LYP/LANL2DZ
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 |
1772 |
1703 |
404.20 |
|
|
|
2 |
A1 |
379 |
364 |
9.09 |
|
|
|
3 |
A1 |
169 |
162 |
0.19 |
|
|
|
4 |
B1 |
485 |
466 |
2.65 |
|
|
|
5 |
B2 |
673 |
647 |
454.89 |
|
|
|
6 |
B2 |
329 |
316 |
5.90 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1902.9 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 1829.1 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/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.054 |
|
|
|
2 |
O |
-0.086 |
|
|
|
3 |
Br |
0.070 |
|
|
|
4 |
Br |
0.070 |
|
|
|
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 |
-1.211 |
1.211 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-40.838 |
0.000 |
0.000 |
y |
0.000 |
-39.662 |
0.000 |
z |
0.000 |
0.000 |
-45.035 |
|
Traceless |
| x | y | z |
x |
1.511 |
0.000 |
0.000 |
y |
0.000 |
3.274 |
0.000 |
z |
0.000 |
0.000 |
-4.785 |
|
Polar |
3z2-r2 | -9.571 |
x2-y2 | -1.176 |
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 |
1.517 |
0.000 |
0.000 |
y |
0.000 |
10.430 |
0.000 |
z |
0.000 |
0.000 |
5.563 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |