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 |
357 |
352 |
14.34 |
|
|
|
2 |
A1 |
146 |
144 |
0.08 |
|
|
|
3 |
E |
348 |
344 |
121.94 |
|
|
|
3 |
E |
348 |
343 |
121.92 |
|
|
|
4 |
E |
102 |
101 |
0.04 |
|
|
|
4 |
E |
102 |
101 |
0.04 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 702.2 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 692.2 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
P |
0.362 |
|
|
|
2 |
Br |
-0.121 |
|
|
|
3 |
Br |
-0.121 |
|
|
|
4 |
Br |
-0.121 |
|
|
|
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 |
0.670 |
0.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-68.065 |
0.000 |
0.000 |
y |
0.000 |
-68.065 |
0.000 |
z |
0.000 |
0.000 |
-67.132 |
|
Traceless |
| x | y | z |
x |
-0.466 |
0.000 |
0.000 |
y |
0.000 |
-0.466 |
0.000 |
z |
0.000 |
0.000 |
0.933 |
|
Polar |
3z2-r2 | 1.866 |
x2-y2 | 0.000 |
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 |
13.511 |
0.000 |
0.000 |
y |
0.000 |
13.510 |
-0.000 |
z |
0.000 |
-0.000 |
7.626 |
<r2> (average value of r
2) Å
2
<r2> |
499.359 |
(<r2>)1/2 |
22.346 |