Vibrational Frequencies calculated at PBE1PBE/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 |
A1 |
856 |
813 |
3.38 |
90.50 |
0.24 |
0.39 |
2 |
A1 |
326 |
309 |
17.32 |
4.07 |
0.73 |
0.85 |
3 |
B2 |
898 |
853 |
21.59 |
20.19 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1039.7 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 988.1 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 PBE1PBE/6-31G*
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 |
2.637 |
2.637 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.844 |
0.000 |
0.000 |
y |
0.000 |
-32.592 |
0.000 |
z |
0.000 |
0.000 |
-27.634 |
|
Traceless |
| x | y | z |
x |
3.270 |
0.000 |
0.000 |
y |
0.000 |
-5.353 |
0.000 |
z |
0.000 |
0.000 |
2.083 |
|
Polar |
3z2-r2 | 4.167 |
x2-y2 | 5.749 |
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 |
2.122 |
0.000 |
0.000 |
y |
0.000 |
6.412 |
0.000 |
z |
0.000 |
0.000 |
2.984 |
<r2> (average value of r
2) Å
2
<r2> |
58.253 |
(<r2>)1/2 |
7.632 |