Vibrational Frequencies calculated at PBEPBE/cc-pVDZ
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 |
466 |
464 |
0.22 |
|
|
|
2 |
A1 |
194 |
193 |
0.47 |
|
|
|
3 |
E |
473 |
470 |
125.38 |
|
|
|
3 |
E |
473 |
470 |
125.39 |
|
|
|
4 |
E |
133 |
133 |
2.17 |
|
|
|
4 |
E |
133 |
133 |
2.17 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 936.7 cm
-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 931.3 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 PBEPBE/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.326 |
|
|
|
2 |
Br |
0.109 |
|
|
|
3 |
Br |
0.109 |
|
|
|
4 |
Br |
0.109 |
|
|
|
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 |
-0.644 |
0.644 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.663 |
0.000 |
0.000 |
y |
0.000 |
-56.663 |
0.000 |
z |
0.000 |
0.000 |
-60.774 |
|
Traceless |
| x | y | z |
x |
2.056 |
0.000 |
0.000 |
y |
0.000 |
2.056 |
0.000 |
z |
0.000 |
0.000 |
-4.111 |
|
Polar |
3z2-r2 | -8.222 |
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 |
11.634 |
0.000 |
0.000 |
y |
0.000 |
11.634 |
0.000 |
z |
0.000 |
0.000 |
4.664 |
<r2> (average value of r
2) Å
2
<r2> |
401.361 |
(<r2>)1/2 |
20.034 |