Vibrational Frequencies calculated at BLYP/3-21G
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 |
438 |
436 |
0.32 |
|
|
|
2 |
A1 |
178 |
177 |
0.57 |
|
|
|
3 |
E |
470 |
467 |
148.41 |
|
|
|
3 |
E |
470 |
467 |
148.43 |
|
|
|
4 |
E |
123 |
123 |
1.69 |
|
|
|
4 |
E |
123 |
123 |
1.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 901.4 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 896.4 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 BLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.372 |
|
|
|
2 |
Br |
0.124 |
|
|
|
3 |
Br |
0.124 |
|
|
|
4 |
Br |
0.124 |
|
|
|
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 |
-0.724 |
0.724 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.037 |
0.000 |
0.000 |
y |
0.000 |
-57.037 |
0.000 |
z |
0.000 |
0.000 |
-60.453 |
|
Traceless |
| x | y | z |
x |
1.708 |
0.000 |
0.000 |
y |
0.000 |
1.708 |
0.000 |
z |
0.000 |
0.000 |
-3.416 |
|
Polar |
3z2-r2 | -6.832 |
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 |
11.175 |
0.000 |
0.000 |
y |
0.000 |
11.175 |
0.000 |
z |
0.000 |
0.000 |
2.443 |
<r2> (average value of r
2) Å
2
<r2> |
433.826 |
(<r2>)1/2 |
20.828 |