Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1801 |
1719 |
0.00 |
|
|
|
2 |
Ag |
1219 |
1164 |
0.00 |
|
|
|
3 |
Ag |
652 |
622 |
0.00 |
|
|
|
4 |
Ag |
434 |
414 |
0.00 |
|
|
|
5 |
Ag |
294 |
280 |
0.00 |
|
|
|
6 |
Au |
370 |
353 |
0.72 |
|
|
|
7 |
Au |
135 |
129 |
0.35 |
|
|
|
8 |
Bg |
561 |
536 |
0.00 |
|
|
|
9 |
Bu |
1247 |
1191 |
338.35 |
|
|
|
10 |
Bu |
909 |
868 |
196.99 |
|
|
|
11 |
Bu |
432 |
413 |
3.22 |
|
|
|
12 |
Bu |
177 |
169 |
2.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4114.8 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 3928.8 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.036 |
|
|
|
2 |
C |
0.036 |
|
|
|
3 |
F |
-0.239 |
|
|
|
4 |
F |
-0.239 |
|
|
|
5 |
Cl |
0.203 |
|
|
|
6 |
Cl |
0.203 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.196 |
2.796 |
0.000 |
y |
2.796 |
-45.573 |
0.000 |
z |
0.000 |
0.000 |
-45.577 |
|
Traceless |
| x | y | z |
x |
-0.621 |
2.796 |
0.000 |
y |
2.796 |
0.313 |
0.000 |
z |
0.000 |
0.000 |
0.308 |
|
Polar |
3z2-r2 | 0.616 |
x2-y2 | -0.623 |
xy | 2.796 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.527 |
2.075 |
0.000 |
y |
2.075 |
9.739 |
0.000 |
z |
0.000 |
0.000 |
4.351 |
<r2> (average value of r
2) Å
2
<r2> |
247.177 |
(<r2>)1/2 |
15.722 |