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 |
737 |
737 |
2.70 |
33.92 |
0.23 |
0.37 |
2 |
A1 |
294 |
294 |
15.91 |
6.09 |
0.72 |
0.84 |
3 |
B2 |
779 |
779 |
35.34 |
11.83 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 904.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 904.6 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 |
Br |
0.828 |
|
|
|
2 |
O |
-0.414 |
|
|
|
3 |
O |
-0.414 |
|
|
|
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 |
2.644 |
2.644 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.888 |
0.000 |
0.000 |
y |
0.000 |
-33.233 |
0.000 |
z |
0.000 |
0.000 |
-27.628 |
|
Traceless |
| x | y | z |
x |
3.543 |
0.000 |
0.000 |
y |
0.000 |
-5.975 |
0.000 |
z |
0.000 |
0.000 |
2.432 |
|
Polar |
3z2-r2 | 4.864 |
x2-y2 | 6.345 |
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 |
1.884 |
0.000 |
0.000 |
y |
0.000 |
6.351 |
0.000 |
z |
0.000 |
0.000 |
2.876 |
<r2> (average value of r
2) Å
2
<r2> |
59.984 |
(<r2>)1/2 |
7.745 |