Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ
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 |
884 |
850 |
5.25 |
108.81 |
0.21 |
0.35 |
2 |
A1 |
340 |
327 |
15.64 |
3.00 |
0.71 |
0.83 |
3 |
B2 |
929 |
894 |
53.30 |
19.86 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1076.7 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 1035.2 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Br |
1.305 |
|
|
|
2 |
O |
-0.652 |
|
|
|
3 |
O |
-0.652 |
|
|
|
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 |
2.687 |
2.687 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.258 |
0.000 |
0.000 |
y |
0.000 |
-33.361 |
0.000 |
z |
0.000 |
0.000 |
-28.274 |
|
Traceless |
| x | y | z |
x |
3.559 |
0.000 |
0.000 |
y |
0.000 |
-5.595 |
0.000 |
z |
0.000 |
0.000 |
2.035 |
|
Polar |
3z2-r2 | 4.071 |
x2-y2 | 6.103 |
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 |
3.286 |
0.000 |
0.000 |
y |
0.000 |
7.344 |
0.000 |
z |
0.000 |
0.000 |
4.139 |
<r2> (average value of r
2) Å
2
<r2> |
57.167 |
(<r2>)1/2 |
7.561 |