Vibrational Frequencies calculated at HSEh1PBE/Def2TZVPP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
3239 |
3239 |
1.06 |
94.67 |
0.23 |
0.38 |
2 |
A' |
627 |
627 |
4.82 |
5.20 |
0.14 |
0.24 |
3 |
A' |
368 |
368 |
26.09 |
7.27 |
0.09 |
0.16 |
4 |
A' |
187 |
187 |
0.21 |
2.93 |
0.48 |
0.65 |
5 |
A" |
1182 |
1182 |
57.43 |
0.33 |
0.75 |
0.86 |
6 |
A" |
798 |
798 |
116.63 |
1.27 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3200.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3200.2 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 HSEh1PBE/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.163 |
|
|
|
2 |
H |
0.134 |
|
|
|
3 |
Br |
0.014 |
|
|
|
4 |
Br |
0.014 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.362 |
0.671 |
0.000 |
0.763 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.370 |
-0.821 |
0.000 |
y |
-0.821 |
-40.558 |
0.000 |
z |
0.000 |
0.000 |
-41.375 |
|
Traceless |
| x | y | z |
x |
-2.404 |
-0.821 |
0.000 |
y |
-0.821 |
1.814 |
0.000 |
z |
0.000 |
0.000 |
0.589 |
|
Polar |
3z2-r2 | 1.179 |
x2-y2 | -2.812 |
xy | -0.821 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.233 |
-0.073 |
0.000 |
y |
-0.073 |
6.284 |
0.000 |
z |
0.000 |
0.000 |
10.912 |
<r2> (average value of r
2) Å
2
<r2> |
215.193 |
(<r2>)1/2 |
14.669 |