Vibrational Frequencies calculated at HSEh1PBE/aug-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 |
348 |
335 |
1.15 |
16.33 |
0.06 |
0.11 |
2 |
A1 |
245 |
235 |
0.61 |
1.99 |
0.12 |
0.22 |
3 |
E |
779 |
750 |
138.25 |
1.91 |
0.75 |
0.86 |
3 |
E |
779 |
750 |
138.24 |
1.91 |
0.75 |
0.86 |
4 |
E |
161 |
155 |
0.00 |
2.25 |
0.75 |
0.86 |
4 |
E |
161 |
155 |
0.00 |
2.25 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 1236.8 cm
-1
Scaled (by 0.9622) Zero Point Vibrational Energy (zpe) 1190.0 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 HSEh1PBE/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-1.142 |
|
|
|
2 |
Br |
0.381 |
|
|
|
3 |
Br |
0.381 |
|
|
|
4 |
Br |
0.381 |
|
|
|
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 |
-0.200 |
0.200 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-57.975 |
0.000 |
0.000 |
y |
0.000 |
-57.975 |
0.000 |
z |
0.000 |
0.000 |
-61.295 |
|
Traceless |
| x | y | z |
x |
1.660 |
0.000 |
0.000 |
y |
0.000 |
1.660 |
0.000 |
z |
0.000 |
0.000 |
-3.320 |
|
Polar |
3z2-r2 | -6.640 |
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 |
13.231 |
0.000 |
0.000 |
y |
0.000 |
13.231 |
0.000 |
z |
0.000 |
0.000 |
7.987 |
<r2> (average value of r
2) Å
2
<r2> |
395.352 |
(<r2>)1/2 |
19.883 |