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 |
635 |
611 |
2.02 |
1107.79 |
0.31 |
0.48 |
| 2 |
A1 |
233 |
224 |
14.37 |
12.35 |
0.72 |
0.84 |
| 3 |
B2 |
626 |
602 |
15.17 |
74.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 747.0 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 718.0 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 |
Br |
0.890 |
|
|
|
| 2 |
O |
-0.445 |
|
|
|
| 3 |
O |
-0.445 |
|
|
|
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 |
3.354 |
3.354 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.610 |
0.000 |
0.000 |
| y |
0.000 |
-31.925 |
0.000 |
| z |
0.000 |
0.000 |
-25.862 |
|
| Traceless |
| | x | y | z |
| x |
4.284 |
0.000 |
0.000 |
| y |
0.000 |
-6.690 |
0.000 |
| z |
0.000 |
0.000 |
2.405 |
|
| Polar |
| 3z2-r2 | 4.811 |
| x2-y2 | 7.316 |
| 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 |
0.684 |
0.000 |
0.000 |
| y |
0.000 |
11.064 |
0.000 |
| z |
0.000 |
0.000 |
2.709 |
<r2> (average value of r
2) Å
2
| <r2> |
62.422 |
| (<r2>)1/2 |
7.901 |