Vibrational Frequencies calculated at B97D3/6-311G**
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 |
1856 |
1829 |
339.49 |
|
|
|
2 |
A1 |
394 |
388 |
7.18 |
|
|
|
3 |
A1 |
169 |
167 |
0.43 |
|
|
|
4 |
B1 |
496 |
489 |
2.07 |
|
|
|
5 |
B2 |
675 |
665 |
498.41 |
|
|
|
6 |
B2 |
319 |
315 |
17.47 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1954.5 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 1926.6 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.063 |
|
|
|
2 |
O |
-0.158 |
|
|
|
3 |
Br |
0.048 |
|
|
|
4 |
Br |
0.048 |
|
|
|
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 |
-0.995 |
0.995 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.371 |
0.000 |
0.000 |
y |
0.000 |
-44.617 |
0.000 |
z |
0.000 |
0.000 |
-49.149 |
|
Traceless |
| x | y | z |
x |
0.512 |
0.000 |
0.000 |
y |
0.000 |
3.143 |
0.000 |
z |
0.000 |
0.000 |
-3.655 |
|
Polar |
3z2-r2 | -7.310 |
x2-y2 | -1.754 |
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 |
3.472 |
0.000 |
0.000 |
y |
0.000 |
10.951 |
0.000 |
z |
0.000 |
0.000 |
6.715 |
<r2> (average value of r
2) Å
2
<r2> |
255.854 |
(<r2>)1/2 |
15.995 |