Vibrational Frequencies calculated at B3LYP/TZVP
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 |
451 |
436 |
1.02 |
|
|
|
2 |
A1 |
209 |
201 |
0.48 |
|
|
|
3 |
E |
536 |
517 |
74.88 |
|
|
|
3 |
E |
536 |
517 |
74.86 |
|
|
|
4 |
E |
144 |
139 |
0.96 |
|
|
|
4 |
E |
144 |
139 |
0.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 1010.1 cm
-1
Scaled (by 0.9654) Zero Point Vibrational Energy (zpe) 975.1 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 B3LYP/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.207 |
|
|
|
2 |
Br |
0.069 |
|
|
|
3 |
Br |
0.069 |
|
|
|
4 |
Br |
0.069 |
|
|
|
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 |
-0.733 |
0.733 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.327 |
0.000 |
0.000 |
y |
0.000 |
-57.327 |
0.000 |
z |
0.000 |
0.000 |
-62.083 |
|
Traceless |
| x | y | z |
x |
2.378 |
0.000 |
0.000 |
y |
0.000 |
2.378 |
0.000 |
z |
0.000 |
0.000 |
-4.756 |
|
Polar |
3z2-r2 | -9.512 |
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 |
11.834 |
0.000 |
0.000 |
y |
0.000 |
11.834 |
0.000 |
z |
0.000 |
0.000 |
5.081 |
<r2> (average value of r
2) Å
2
<r2> |
394.031 |
(<r2>)1/2 |
19.850 |