Vibrational Frequencies calculated at HSEh1PBE/6-31G**
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' |
3189 |
3043 |
1.72 |
78.32 |
0.26 |
0.41 |
2 |
A' |
1328 |
1268 |
20.55 |
5.05 |
0.72 |
0.84 |
3 |
A' |
1159 |
1106 |
175.97 |
1.37 |
0.74 |
0.85 |
4 |
A' |
627 |
598 |
24.86 |
10.37 |
0.10 |
0.18 |
5 |
A' |
358 |
342 |
0.51 |
4.79 |
0.18 |
0.30 |
6 |
A' |
176 |
168 |
0.01 |
3.68 |
0.45 |
0.62 |
7 |
A" |
1195 |
1140 |
87.41 |
3.00 |
0.75 |
0.86 |
8 |
A" |
703 |
671 |
204.92 |
4.07 |
0.75 |
0.86 |
9 |
A" |
297 |
283 |
0.13 |
2.21 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 4515.6 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 4309.2 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/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.153 |
|
|
|
2 |
H |
0.205 |
|
|
|
3 |
F |
-0.229 |
|
|
|
4 |
Br |
-0.065 |
|
|
|
5 |
Br |
-0.065 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.011 |
0.609 |
0.000 |
1.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-47.132 |
-1.893 |
0.000 |
y |
-1.893 |
-45.805 |
0.000 |
z |
0.000 |
0.000 |
-46.377 |
|
Traceless |
| x | y | z |
x |
-1.041 |
-1.893 |
0.000 |
y |
-1.893 |
0.949 |
0.000 |
z |
0.000 |
0.000 |
0.091 |
|
Polar |
3z2-r2 | 0.183 |
x2-y2 | -1.326 |
xy | -1.893 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.754 |
0.147 |
0.000 |
y |
0.147 |
5.768 |
0.000 |
z |
0.000 |
0.000 |
9.067 |
<r2> (average value of r
2) Å
2
<r2> |
252.721 |
(<r2>)1/2 |
15.897 |