Vibrational Frequencies calculated at HSEh1PBE/3-21G
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 |
1125 |
1084 |
150.12 |
2.70 |
0.56 |
0.72 |
2 |
A |
722 |
696 |
252.25 |
5.62 |
0.65 |
0.79 |
3 |
A |
687 |
662 |
258.55 |
8.00 |
0.64 |
0.78 |
4 |
A |
394 |
380 |
4.76 |
11.36 |
0.05 |
0.10 |
5 |
A |
311 |
299 |
0.36 |
5.55 |
0.71 |
0.83 |
6 |
A |
272 |
262 |
0.09 |
5.28 |
0.75 |
0.86 |
7 |
A |
234 |
225 |
0.09 |
11.92 |
0.26 |
0.41 |
8 |
A |
171 |
165 |
0.25 |
6.50 |
0.68 |
0.81 |
9 |
A |
134 |
129 |
0.02 |
6.24 |
0.65 |
0.79 |
Unscaled Zero Point Vibrational Energy (zpe) 2024.5 cm
-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 1950.2 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.380 |
|
|
|
2 |
F |
-0.218 |
|
|
|
3 |
Cl |
0.083 |
|
|
|
4 |
Br |
0.215 |
|
|
|
5 |
I |
0.300 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.580 |
-1.181 |
-0.337 |
1.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-66.317 |
-0.648 |
0.082 |
y |
-0.648 |
-70.977 |
0.314 |
z |
0.082 |
0.314 |
-71.156 |
|
Traceless |
| x | y | z |
x |
4.749 |
-0.648 |
0.082 |
y |
-0.648 |
-2.240 |
0.314 |
z |
0.082 |
0.314 |
-2.509 |
|
Polar |
3z2-r2 | -5.019 |
x2-y2 | 4.659 |
xy | -0.648 |
xz | 0.082 |
yz | 0.314 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.705 |
0.298 |
-0.143 |
y |
0.298 |
8.050 |
-0.352 |
z |
-0.143 |
-0.352 |
4.235 |
<r2> (average value of r
2) Å
2
<r2> |
449.992 |
(<r2>)1/2 |
21.213 |